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1000300.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-01 19:50:41 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000300.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000300
loop_
_publ_author_name
'Hemon, A.'
'Courbion, G.'
_publ_section_title
;
Refinement of the room-temperature structure of \a-CaAlF~5~
;
_journal_coden_ASTM ACSCEE
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1302
_journal_page_last 1303
_journal_paper_doi 10.1107/s0108270190013956
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Ca Al F5'
_chemical_formula_sum 'Al Ca F5'
_chemical_name_systematic 'Calcium aluminium fluoride - \a'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.04(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.712(3)
_cell_length_b 6.317(2)
_cell_length_c 7.349(3)
_cell_volume 366.4
_refine_ls_R_factor_all 0.02
_cod_database_code 1000300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ca1 0.0074(1) 0. 0.0031(1) 0.0077(1) .0(10) 0.0068(1)
Al1 0.0068(1) -0.0002(1) 0.0029(1) 0.0059(1) 0.0001(1) 0.0058(1)
F1 0.0207(3) 0. 0.0089(3) 0.0110(3) 0. 0.0085(3)
F2 0.0223(2) 0.0006(2) 0.0098(2) 0.0066(2) -0.0006(2) 0.0114(2)
F3 0.0070(2) -0.0011(2) 0.0029(2) 0.0243(3) .0000(2) 0.0191(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. 0.5424 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0.9422(1) 0.25 1. 0 d
F2 F1- 8 f 0.0114(1) 0.7169(1) 0.9737(1) 1. 0 d
F3 F1- 8 f 0.7789(1) 0.9822(1) 0.8870(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000301.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000301
loop_
_publ_author_name
'Lacorre, P'
'Torrance, J B'
'Pannetier, J'
'Nazzal, A I'
'Wang, P W'
'Huang, T C'
_publ_section_title
;
Synthesis, crystal structure and properties of metallic PrNiO~3~:
comparison with metallic NdNiO~3~ and semiconducting SmNiO~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 225
_journal_page_last 237
_journal_paper_doi 10.1016/0022-4596(91)90077-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4145(3)
_cell_length_b 5.3753(2)
_cell_length_c 7.6206(4)
_cell_volume 221.8
_refine_ls_R_factor_all 0.02
_cod_database_code 1000301
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9917(11) 0.0310(7) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0652(8) 0.4931(8) 0.25 1. 0 d
O2 O2- 8 d 0.7227(5) 0.2833(4) 0.0361(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000302.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000302
loop_
_publ_author_name
'Lacorre, P'
'Torrance, J B'
'Pannetier, J'
'Nazzal, A I'
'Wang, P W'
'Huang, T C'
_publ_section_title
;
Synthesis, crystal structure and properties of metallic PrNiO~3~:
comparison with metallic NdNiO~3~ and semiconducting SmNiO~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 225
_journal_page_last 237
_journal_paper_doi 10.1016/0022-4596(91)90077-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4154(1)
_cell_length_b 5.3755(1)
_cell_length_c 7.6192(2)
_cell_volume 221.8
_refine_ls_R_factor_all 0.033
_cod_database_code 1000302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9959(3) 0.0293(2) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0739(24) 0.4948(17) 0.25 1. 0 d
O2 O2- 8 d 0.7251(20) 0.2829(19) 0.0337(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000303.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000303
loop_
_publ_author_name
'Lacorre, P'
'Torrance, J B'
'Pannetier, J'
'Nazzal, A I'
'Wang, P W'
'Huang, T C'
_publ_section_title
;
Synthesis, crystal structure and properties of metallic PrNiO~3~:
comparison with metallic NdNiO~3~ and semiconducting SmNiO~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 225
_journal_page_last 237
_journal_paper_doi 10.1016/0022-4596(91)90077-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'Nd Ni O3'
_chemical_formula_sum 'Nd Ni O3'
_chemical_name_systematic 'Neodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3888(2)
_cell_length_b 5.3845(1)
_cell_length_c 7.6127(2)
_cell_volume 220.9
_refine_ls_R_factor_all 0.043
_cod_database_code 1000303
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.9935(3) 0.0359(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0743(29) 0.4930(14) 0.25 1. 0 d
O2 O2- 8 d 0.714(2) 0.2879(19) 0.0332(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000304.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000304.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000304
loop_
_publ_author_name
'Lacorre, P'
'Torrance, J B'
'Pannetier, J'
'Nazzal, A I'
'Wang, P W'
'Huang, T C'
_publ_section_title
;
Synthesis, crystal structure and properties of metallic PrNiO~3~:
comparison with metallic NdNiO~3~ and semiconducting SmNiO~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 225
_journal_page_last 237
_journal_paper_doi 10.1016/0022-4596(91)90077-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'Sm Ni O3'
_chemical_formula_sum 'Ni O3 Sm'
_chemical_name_systematic 'Samarium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3283(1)
_cell_length_b 5.4374(1)
_cell_length_c 7.5675(2)
_cell_volume 219.2
_refine_ls_R_factor_all 0.033
_cod_database_code 1000304
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 c 0.9894(2) 0.0514(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0951(16) 0.4813(13) 0.25 1. 0 d
O2 O2- 8 d 0.7119(12) 0.2890(12) 0.0426(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000305.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000305
loop_
_publ_author_name
'Hemon, A.'
'Courbion, G.'
_publ_section_title
;
Synthesis and crystal structures of \b-NaSrCrF~6~ and NaSrFeF~6~.
Structural correlations with A~2~MF~6~ compounds
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 519
_journal_page_last 531
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Na Sr (Cr F6)'
_chemical_formula_sum 'Cr F6 Na Sr'
_chemical_name_systematic
;
Sodium strontium hexafluorochromate(III) - \b
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 93.201(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5676(3)
_cell_length_b 9.2937(7)
_cell_length_c 9.5858(5)
_cell_volume 495.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1000305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0107(1) 0.0004(1) 0.0005(1) 0.0084(1) 0.0004(1) 0.0094(1)
Cr1 0.0086(2) 0.0003(1) 0.0007(1) 0.0092(2) -0.0002(1) 0.0063(2)
Na1 0.0173(6) 0.0002(5) 0.0035(7) 0.0151(6) 0.0028(7) 0.0624(11)
F1 0.0165(8) 0.0010(7) 0.0103(7) 0.0228(9) 0.0029(7) 0.0177(8)
F2 0.0268(9) -0.0035(7) -0.0099(7) 0.0134(8) 0.0073(7) 0.0213(9)
F3 0.0203(8) 0.0027(8) 0.0148(7) 0.0221(10) 0.0111(8) 0.0264(9)
F4 0.0187(8) 0.0005(7) 0.0009(7) 0.0168(8) -0.0100(7) 0.0207(9)
F5 0.0216(9) -0.0048(8) -0.0084(8) 0.0225(10) -0.0056(8) 0.0257(10)
F6 0.0145(7) 0.0019(6) -0.0002(6) 0.0130(7) 0.0020(6) 0.0141(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0.23779(4) 0.82376(3) 0.99032(2) 1. 0 d
Cr1 Cr3+ 4 e 0.2303(1) 0.41834(4) 0.76361(4) 1. 0 d
Na1 Na1+ 4 e 0.7219(3) 0.5473(2) 0.8784(2) 1. 0 d
F1 F1- 4 e 0.4690(3) 0.4770(2) 0.6398(2) 1. 0 d
F2 F1- 4 e 0.8534(3) 0.7635(2) 0.8553(2) 1. 0 d
F3 F1- 4 e 0.9886(3) 0.3688(2) 0.8860(2) 1. 0 d
F4 F1- 4 e 0.6874(3) 0.4159(2) 0.1249(2) 1. 0 d
F5 F1- 4 e 0.4690(4) 0.1842(2) 0.3689(2) 1. 0 d
F6 F1- 4 e 0.9968(3) 0.5248(2) 0.6510(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cr3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000306.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000306
loop_
_publ_author_name
'Hemon, A.'
'Courbion, G.'
_publ_section_title
;
Synthesis and crystal structures of \b-NaSrCrF~6~ and NaSrFeF~6~.
Structural correlations with A~2~MF~6~ compounds
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 519
_journal_page_last 531
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Na Sr Fe F6'
_chemical_formula_sum 'F6 Fe Na Sr'
_chemical_name_systematic 'Sodium strontium iron(III) hexafluoride'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4053(3)
_cell_length_b 9.3103(5)
_cell_length_c 10.3823(8)
_cell_volume 522.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1000306
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0104(1) -0.0009(2) 0.0004(2) 0.0133(2) 0.0003(2) 0.0117(1)
Fe1 0.0114(2) 0.0008(2) .0000(2) 0.0102(2) 0.0002(2) 0.0106(2)
Na1 0.0181(10) 0.0022(8) -0.0010(9) 0.0153(9) -0.0004(8) 0.0169(9)
F1 0.0253(15) -0.0019(12) 0.0204(16) 0.0143(15) -0.0048(15) 0.0368(21)
F2 0.0235(15) -0.0080(13) -0.0030(13) 0.0159(15) 0.0028(13) 0.0194(16)
F3 0.0206(14) -0.0078(15) 0.0047(11) 0.0227(15) -0.0018(14) 0.0135(14)
F4 0.0335(19) 0.0198(17) -0.0115(15) 0.0341(21) -0.0111(16) 0.0183(16)
F5 0.0249(17) -0.0128(14) 0.0012(14) 0.0232(16) -0.0028(14) 0.0180(16)
F6 0.0177(14) 0.0015(12) -0.0041(12) 0.0148(14) 0.0005(13) 0.0187(15)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 a 0.0052(1) 0.18579(4) 0.82224(4) 1. 0 d
Fe1 Fe3+ 4 a 0.0369(1) 0.0009(1) 0.1262(1) 1. 0 d
Na1 Na1+ 4 a 0.0443(4) 0.6462(2) 0.0826(2) 1. 0 d
F1 F1- 4 a 0.1564(6) 0.3390(3) 0.3178(4) 1. 0 d
F2 F1- 4 a 0.2180(6) 0.1587(3) 0.0481(3) 1. 0 d
F3 F1- 4 a 0.6391(5) 0.0043(4) 0.4669(3) 1. 0 d
F4 F1- 4 a 0.2189(7) 0.0219(4) 0.2837(3) 1. 0 d
F5 F1- 4 a 0.2901(6) 0.3790(4) 0.7964(3) 1. 0 d
F6 F1- 4 e 0.2116(6) 0.1418(3) 0.5866(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000307.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000307
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'La Ni O3'
_chemical_formula_sum 'La Ni O3'
_chemical_name_systematic 'Lanthanum nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4535(1)
_cell_length_b 5.4535(1)
_cell_length_c 13.1010(3)
_cell_volume 337.4
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000307
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.5468(1) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000308.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000308
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'La (Ni O3)'
_chemical_formula_sum 'La Ni O3'
_chemical_name_systematic 'Lanthanum nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4535(1)
_cell_length_b 5.4535(1)
_cell_length_c 13.1014(3)
_cell_volume 337.4
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000308
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.5468(1) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000309.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000309
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'La (Ni O3)'
_chemical_formula_sum 'La Ni O3'
_chemical_name_systematic 'Lanthanum nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4536(1)
_cell_length_b 5.4536(1)
_cell_length_c 13.1062(3)
_cell_volume 337.6
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.5467(1) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000310.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000310
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'La (Ni O3)'
_chemical_formula_sum 'La Ni O3'
_chemical_name_systematic 'Lanthanum nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4573(1)
_cell_length_b 5.4573(1)
_cell_length_c 13.1462(3)
_cell_volume 339.1
_refine_ls_R_factor_all 0.045
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.5456(1) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000311.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000311
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Pr (Ni O3)'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4155(1)
_cell_length_b 5.3884(1)
_cell_length_c 7.6164(1)
_cell_volume 222.3
_refine_ls_R_factor_all 0.036
_cod_database_code 1000311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9939(5) 0.0329(4) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0704(3) 0.4925(4) 0.25 1. 0 d
O2 O2- 8 d 0.7181(2) 0.2820(2) 0.0372(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000312.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000312
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Pr (Ni O3)'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4133(1)
_cell_length_b 5.3828(1)
_cell_length_c 7.6227(1)
_cell_volume 222.1
_refine_ls_R_factor_all 0.036
_cod_database_code 1000312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9950(7) 0.0325(4) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0697(4) 0.4936(2) 0.25 1. 0 d
O2 O2- 8 d 0.7170(2) 0.2826(3) 0.0364(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000313.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000313
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Pr (Ni O3)'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4115(1)
_cell_length_b 5.3763(1)
_cell_length_c 7.6163(1)
_cell_volume 221.6
_refine_ls_R_factor_all 0.037
_cod_database_code 1000313
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9945(6) 0.0305(4) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0681(3) 0.4935(4) 0.25 1. 0 d
O2 O2- 8 d 0.7190(2) 0.2814(3) 0.0356(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000314.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000314
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Pr (Ni O3)'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4193(1)
_cell_length_b 5.3801(1)
_cell_length_c 7.6263(1)
_cell_volume 222.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1000314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9944(6) 0.0286(5) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0665(4) 0.4952(5) 0.25 1. 0 d
O2 O2- 8 d 0.7197(2) 0.2808(2) 0.0357(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000315.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000315
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Nd (Ni O3)'
_chemical_formula_sum 'Nd Ni O3'
_chemical_name_systematic 'Neodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3824(3)
_cell_length_b 5.3861(2)
_cell_length_c 7.6066(3)
_cell_volume 220.5
_refine_ls_R_factor_all 0.042
_cod_database_code 1000315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.994(1) 0.0384(3) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0731(13) 0.4919(7) 0.25 1. 0 d
O2 O2- 8 d 0.7116(8) 0.2866(8) 0.0387(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000316.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000316.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000316
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Nd (Ni O3)'
_chemical_formula_sum 'Nd Ni O3'
_chemical_name_systematic 'Neodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3836(2)
_cell_length_b 5.3863(2)
_cell_length_c 7.6078(3)
_cell_volume 220.6
_refine_ls_R_factor_all 0.037
_cod_database_code 1000316
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.9932(8) 0.0374(3) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0711(11) 0.4917(6) 0.25 1. 0 d
O2 O2- 8 d 0.7139(6) 0.2877(6) 0.0390(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000317.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000317
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Nd (Ni O3)'
_chemical_formula_sum 'Nd Ni O3'
_chemical_name_systematic 'Neodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3879(4)
_cell_length_b 5.3797(3)
_cell_length_c 7.6058(4)
_cell_volume 220.5
_refine_ls_R_factor_all 0.068
_cod_database_code 1000317
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.9972(13) 0.0360(5) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0710(14) 0.4903(9) 0.25 1. 0 d
O2 O2- 8 d 0.7120(9) 0.285(1) 0.0366(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000318.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000318
loop_
_publ_author_name
'Garc\'ia-Mu\~noz, J. L.'
'Rodr\'iguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
Neutron-diffraction study of RNiO~3~ (R= La, Pr, Nd, Sm): Electronically
induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM PRBMDO
_journal_issue 8
_journal_name_full
;
Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first 4414
_journal_page_last 4425
_journal_paper_doi 10.1103/PhysRevB.46.4414
_journal_volume 46
_journal_year 1992
_chemical_formula_structural 'Nd (Ni O3)'
_chemical_formula_sum 'Nd Ni O3'
_chemical_name_systematic 'Neodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3891(3)
_cell_length_b 5.3816(2)
_cell_length_c 7.6101(3)
_cell_volume 220.7
_refine_ls_R_factor_all 0.029
_cod_database_code 1000318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.9941(8) 0.0343(3) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.070(1) 0.4921(7) 0.25 1. 0 d
O2 O2- 8 d 0.7150(6) 0.2842(6) 0.0378(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000319.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000319
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Laligand, Y'
'Fourquet, J L'
_publ_section_title
;
A new oxyfluoride Ba~3~Ta~2~O~2~F~12~: structural approach
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 155
_journal_page_last 163
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Ba3 (Ta O F6)2'
_chemical_formula_sum 'Ba3 F12 O2 Ta2'
_chemical_name_systematic 'Tribarium bis(oxohexafluorotantalate)'
_space_group_IT_number 137
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2a'
_symmetry_space_group_name_H-M 'P 42/n m c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5063(3)
_cell_length_b 5.5063(3)
_cell_length_c 21.0295(15)
_cell_volume 637.6
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'P 42/n m c Z'
_cod_database_code 1000319
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,1/2+z
y,1/2-x,1/2+z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,1/2-z
-y,1/2+x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0154(5) 0. 0. 0.0163(5) 0. 0.0123(3)
Ba2 0.0144(4) 0. 0. 0.0144(4) 0. 0.0109(5)
Ta1 0.0116(3) 0. 0. 0.0073(3) 0. 0.0096(2)
F1 0.0686(136) 0. 0. 0.0108(59) 0. 0.0200(58)
F2 0.0419(61) 0.0499(51) 0.023(3) 0.0706(84) -0.0171(35) 0.0277(29)
O1 0.0419(61) 0.0499(61) 0.023(3) 0.0706(84) -0.0171(35) 0.0277(29)
F3 0.0628(108) 0. 0. 0.0374(84) 0.0209(78) 0.0699(98)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 d 0.25 0.25 0.4363(1) 1. 0 d
Ba2 Ba2+ 2 a 0.75 0.25 0.75 1. 0 d
Ta1 Ta5+ 4 d 0.25 0.25 0.1232(1) 1. 0 d
F1 F1- 4 d 0.25 0.25 0.2179(7) 1. 0 d
F2 F1- 16 h 0.0017(5) -0.0204(20) 0.3499(3) 0.75 0 d
O1 O2- 16 h 0.0017(5) -0.0204(20) 0.3499(3) 0.25 0 d
F3 F1- 8 g 0.25 0.5374(34) 0.5600(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ta5+ 5.000
F1- -1.000
O2- -2.000
|
1000320.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000320
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of BaSm(CO~3~)~2~F and Ba~3~La~2~(CO~3~)~5~F~2~: revision of
the corresponding huanghoite and cebaite type structures
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 195
_journal_page_last 205
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Ba2 Ce (C O3)3 F'
_chemical_formula_sum 'C3 Ba2 Ce F O9'
_chemical_name_systematic 'Dibarium cerium tris(carbonate) fluoride'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.45(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.365(3)
_cell_length_b 5.097(1)
_cell_length_c 6.638(1)
_cell_volume 433.7
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'Ba2 Ce F O9'
_cod_database_code 1000320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0081(1) 0. 0.0025(1) 0.0102(1) 0. 0.0085(1)
Ba2 0.0101(1) 0. 0.0022(1) 0.0084(1) 0. 0.0078(1)
Ce1 0.0074(1) 0. 0.0023(1) 0.0064(1) 0. 0.0073(1)
F1 0.0123(12) 0. 0.0036(10) 0.0201(15) 0. 0.0134(13)
C1 0.0094(16) 0. 0.0019(14) 0.0101(17) 0. 0.0115(19)
C2 0.0092(16) 0. 0.0024(14) 0.0095(19) 0. 0.0114(18)
C3 0.0092(15) 0. 0.0048(13) 0.0132(19) 0. 0.0100(17)
O1 0.0132(14) 0. 0.0022(11) 0.0152(16) 0. 0.0112(15)
O2 0.0160(15) 0. 0.0043(12) 0.0229(19) 0. 0.0105(15)
O3 0.0152(14) 0. 0.0008(11) 0.0164(17) .0(100) 0.0100(15)
O4 0.0140(9) -0.0039(8) 0.0042(8) 0.0092(10) -0.0025(8) 0.0174(11)
O5 0.0184(10) -0.0006(9) 0.0005(8) 0.009(1) 0.0029(8) 0.0154(11)
O6 0.0184(10) -0.0013(9) 0.0026(8) 0.0101(11) -0.0020(8) 0.0144(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.0751 0.25 0.2903 1. 0 d
Ba2 Ba2+ 2 e 0.4166 0.25 0.6904 1. 0 d
Ce1 Ce3+ 2 e 0.7613 0.25 -0.0119 1. 0 d
F1 F1- 2 e 0.9277(2) 0.25 0.9108(5) 1. 0 d
C1 C4+ 2 e 0.7267(3) 0.25 0.5124(7) 1. 0 d
C2 C4+ 2 e 0.4278(3) 0.25 0.1735(7) 1. 0 d
C3 C4+ 2 e 0.1276(3) 0.25 0.7960(7) 1. 0 d
O1 O2- 2 e 0.1836(3) 0.25 -0.0086(5) 1. 0 d
O2 O2- 2 e 0.7010(3) 0.25 0.3109(6) 1. 0 d
O3 O2- 2 e 0.4907(3) 0.25 0.3569(6) 1. 0 d
O4 O2- 4 f 0.3981(2) 0.0312(5) 0.0760(4) 1. 0 d
O5 O2- 4 f 0.2631(2) 0.9668(5) 0.3845(4) 1. 0 d
O6 O2- 4 f 0.8959(2) -0.0294(5) 0.2976(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ce3+ 3.000
F1- -1.000
C4+ 4.000
O2- -2.000
|
1000321.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000321
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Existence of 3d transition metal fluorocarbonates: synthesis,
characterization of BaM(CO~3~)F~2~ (M=Mn, Cu) and crystal structure of
BaCu(CO~3~)F~2~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 217
_journal_page_last 225
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Ba Cu (C O3) F2'
_chemical_formula_sum 'C Ba Cu F2 O3'
_chemical_name_systematic 'Barium copper carbonate difluoride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.889(1)
_cell_length_b 8.539(3)
_cell_length_c 9.588(3)
_cell_volume 400.3
_refine_ls_R_factor_all 0.017
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba Cu F2 O3'
to 'C Ba Cu F2 O3'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0220(1) 0. 0. 0.0100(2) 0.0001(1) 0.0075(1)
Cu1 0.0086(2) 0. 0. 0.0080(2) 0. 0.0074(2)
F1 0.0185(7) 0. 0. 0.0190(7) -0.0012(9) 0.0095(7)
C1 0.017(5) 0.003(2) 0. 0.010(2) 0. 0.011(2)
O1 0.009(5) -0.001(1) 0. 0.007(2) 0. 0.016(2)
O2 0.008(2) -0.001(1) 0. 0.009(2) 0. 0.012(2)
O3 0.008(2) -0.003(2) 0. 0.006(2) 0. 0.018(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 4 c 0. 0.6646(1) 0.25 1. 0 d
F1 F1- 8 f 0. 0.6650(3) 0.0512(2) 1. 0 d
C1 C4+ 8 g 0.043(1) 0.3351(7) 0.25 0.5 0 d
O1 O2- 8 g 0.036(1) 0.1918(4) 0.25 0.5 0 d
O2 O2- 8 g 0.3011(8) 0.3668(4) 0.25 0.5 0 d
O3 O2- 8 g 0.1354(8) 0.4458(4) 0.25 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
C4+ 4.000
O2- -2.000
|
1000322.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000322
loop_
_publ_author_name
'Loiseau, T'
'Ferey, G'
_publ_section_title
;
Oxyfluorinated microporous compounds: III. Synthesis and crystal
structure of a new gallophosphate: Ga~4~P~3~O~12~F~2~(OH)~2~(H~2~O)~2~,
0.5 DABCO
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 369
_journal_page_last 381
_journal_volume 30
_journal_year 1993
_chemical_formula_analytical
;
Ga4 (P O4)3 F2 (O H)2 (H2 O)2 (N (C H2 C H2)3 N)0.5
;
_chemical_formula_structural 'Ga4 (P O4)3 F2 (O H)2 (H2 O)2'
_chemical_formula_sum 'F2 Ga4 H6 O16 P3'
_chemical_name_systematic
;
Tetragallium tris(phosphate) difluoride dihydroxide dihydrate
;
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.455(1)
_cell_length_b 13.455(1)
_cell_length_c 18.902(1)
_cell_volume 3422.0
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_original_formula_sum 'H6 F2 Ga4 O16 P3'
_cod_database_code 1000322
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.0094(3) -0.0017(2) 0.0004(2) 0.0076(3) 0.0007(2) 0.0099(3)
Ga2 0.0104(3) 0.0009(2) 0.0008(2) 0.0069(2) 0.0003(2) 0.0089(3)
P1 0.0087(5) -0.0005(4) -0.0011(4) 0.0089(5) 0.0005(4) 0.0080(5)
P2 0.0077(7) 0.0003(6) 0. 0.0075(7) 0. 0.0099(7)
F1 0.0117(14) -0.0018(11) 0.0014(13) 0.0127(15) 0.0034(13) 0.0210(17)
O1 0.0120(17) 0.0038(13) -0.0012(13) 0.0139(17) 0.0039(14) 0.0117(17)
O2 0.020(2) -0.0027(14) -0.0072(15) 0.0110(17) 0.0019(14) 0.0131(17)
O3 0.0146(17) 0.0001(13) 0.0036(13) 0.0105(16) -0.0018(13) 0.0116(16)
O4 0.0136(17) -0.0004(13) 0.0011(3) 0.0133(17) 0.0041(13) 0.0095(15)
O5 0.0192(19) 0.0061(14) 0.0014(15) 0.0108(17) -0.0004(14) 0.0137(18)
O6 0.0170(19) -0.0065(15) 0.0054(15) 0.0114(17) -0.0024(14) 0.0167(18)
O7 0.0138(17) -0.0022(13) -0.0014(14) 0.0095(16) 0.0007(14) 0.0192(19)
O8 0.0312(26) .0000(17) 0.0139(19) 0.0128(19) -0.0018(17) 0.0223(22)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 16 f 0.7010(1) 0.3632(1) 0.0918(1) 1. 0 d
Ga2 Ga3+ 16 f 0.6921(1) 0.1330(1) 0.1685(1) 1. 0 d
P1 P5+ 16 f 0.2646(1) 0.4979(1) 0.0383(1) 1. 0 d
P2 P5+ 8 e 0. 0.25 0.8827(1) 1. 0 d
F1 F1- 16 f 0.3374(3) 0.9145(3) 0.5862(2) 1. 0 d
O1 O2- 16 f 0.1676(3) 0.0656(3) 0.4150(2) 1. 0 d
O2 O2- 16 f 0.3096(3) 0.0734(3) 0.4989(2) 1. 0 d
O3 O2- 16 f 0.2929(3) 0.9247(3) 0.7178(2) 1. 0 d
O4 O2- 16 f 0.1681(3) 0.9520(3) 0.5154(2) 1. 0 d
O5 O2- 16 f 0.5572(3) 0.6783(3) 0.3345(2) 1. 0 d
O6 O2- 16 f 0.4293(3) 0.6908(3) 0.4306(2) 1. 0 d
O7 O2- 16 f 0.2459(3) 0.7610(3) 0.6580(2) 1. 0 d
O8 O2- 16 f 0.2506(4) 0.7685(3) 0.5095(3) 1. 2 d
H1 H1+ 16 f 0.226 0.819 0.625 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
P5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000323.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000323
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'de Kozak, A'
'Samouel, M'
'Gredin, P'
_publ_section_title
;
Complex copper(II) fluorides: XIV. The average crystal structure
ofBa~10~Cu~12~FeF~47~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 401
_journal_page_last 411
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Ba10 Cu12 Fe F47'
_chemical_formula_sum 'Ba10 Cu12 F47 Fe'
_chemical_name_systematic 'Barium copper iron fluoride (10/12/1/47)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.92(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.447(5)
_cell_length_b 11.638(8)
_cell_length_c 11.809(2)
_cell_volume 1995.9
_refine_ls_R_factor_all 0.032
_cod_database_code 1000323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0142(3) -0.0010(2) 0.0039(2) 0.0281(3) 0.0002(2) 0.0109(3)
Ba2 0.0186(3) 0.0087(2) -0.0016(2) 0.0309(3) -0.0091(2) 0.0207(3)
Ba3 0.0165(3) 0. 0.0075(3) 0.0195(3) 0. 0.0139(3)
Cu1 0.0295(9) 0. 0.0109(7) 0.0206(7) 0. 0.0127(8)
Fe1 0.0295(9) 0. 0.0109(7) 0.0206(7) 0. 0.0127(8)
Cu2 0.0150(7) 0. .0000(5) 0.0159(6) 0. 0.0096(7)
Cu3 0.0158(7) 0. 0.0029(5) 0.0170(6) 0. 0.0103(7)
Cu4 0.0160(7) 0. 0.0035(5) 0.0171(7) 0. 0.0137(8)
Cu5 0.0119(13) 0. 0.0038(10) 0.0185(13) 0. 0.0158(14)
Cu6 0.0146(13) 0. 0.0054(10) 0.0175(13) 0. 0.0132(14)
Cu7 0.0182(14) 0. 0.0063(11) 0.0171(13) 0. 0.0099(14)
Cu8 0.0186(14) 0. 0.0067(11) 0.0193(14) 0. 0.0134(15)
Cu9 0.0123(13) 0. 0.0017(11) 0.0247(15) 0. 0.0158(15)
F1 0.0210(34) 0. -0.0038(25) 0.0283(35) 0. 0.0054(30)
F2 0.0400(44) 0. 0.0155(34) 0.0250(36) 0. 0.0177(40)
F3 0.0319(45) 0. 0.0046(33) 0.0738(66) 0. 0.0109(40)
F4 0.0229(40) 0. 0.0034(31) 0.0700(61) 0. 0.013(4)
F5 0.0258(42) 0. 0.0048(33) 0.044(5) 0. 0.0219(45)
F6 0.0828(72) 0. 0.0240(47) 0.0419(52) 0. 0.0184(47)
F7 0.0481(50) 0. -0.0180(38) 0.0199(37) 0. 0.0288(49)
F10 0.1710(156) 0. 0.0878(107) 0.1169(117) 0. 0.0701(93)
F11 0.0733(92) 0. -0.0263(58) 0.0346(67) 0. 0.0148(62)
F12 0.0256(26) -0.0030(18) 0.0038(19) 0.0179(23) -0.0001(19) 0.0141(25)
F13 0.0308(28) -0.007(2) 0.0086(21) 0.0200(24) -0.0052(21) 0.0212(26)
F14 0.0371(32) 0.0070(23) 0.0239(27) 0.0264(27) 0.0119(26) 0.0386(36)
F15 0.0722(49) -0.0301(35) 0.0253(36) 0.0462(37) -0.0151(32) 0.0346(39)
F16 0.0231(28) -0.0040(25) 0.0084(25) 0.0455(35) -0.0138(28) 0.0334(34)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 j 0.1882(1) 0.2199(1) 0.2974(1) 1. 0 d
Ba2 Ba2+ 8 j 0.3841(1) 0.2052(1) 0.0975(1) 1. 0 d
Ba3 Ba2+ 4 h 0. 0.2184(1) 0.5 1. 0 d
Cu1 Cu2+ 4 i 0.1130(1) 0. 0.0547(2) 0.5 0 d
Fe1 Fe3+ 4 i 0.1130(1) 0. 0.0547(2) 0.5 0 d
Cu2 Cu2+ 4 i 0.1912(1) 0. 0.5432(1) 1. 0 d
Cu3 Cu2+ 4 i 0.0093(1) 0. 0.7339(1) 1. 0 d
Cu4 Cu2+ 4 i 0.2335(1) 0. 0.8382(1) 1. 0 d
Cu5 Cu2+ 4 i 0.3820(2) 0. 0.4455(3) 0.5 0 d
Cu6 Cu2+ 4 i 0.6339(2) 0. 0.6696(3) 0.5 0 d
Cu7 Cu2+ 4 i 0.5871(2) 0. 0.3854(3) 0.5 0 d
Cu8 Cu2+ 4 i 0.5615(2) 0. 0.1120(3) 0.5 0 d
Cu9 Cu2+ 4 i 0.4317(2) 0. 0.7340(3) 0.5 0 d
F1 F1- 4 i 0.0610(4) 0. 0.4368(6) 1. 0 d
F2 F1- 4 i 0.1141(5) 0. 0.2164(7) 1. 0 d
F3 F1- 4 i 0.1067(5) 0. 0.8913(7) 1. 0 d
F4 F1- 4 i 0.1330(5) 0. 0.6851(7) 1. 0 d
F5 F1- 4 i 0.3072(5) 0. 0.6923(7) 1. 0 d
F6 F1- 4 i 0.2686(7) 0. 0.4184(8) 1. 0 d
F7 F1- 4 i 0.3414(6) 0. 0.9797(8) 1. 0 d
F8 F1- 4 i 0.5672(5) 0. 0.7790(11) 0.5 0 d
F9 F1- 4 i 0.5672(9) 0. 0.7790(11) 0.5 0 d
F10 F1- 4 g 0. 0.1096(13) 0. 1. 0 d
F11 F1- 2 d 0. 0.5 0.5 1. 0 d
F12 F1- 8 j 0.1876(3) 0.1612(4) 0.5297(4) 1. 0 d
F13 F1- 8 j 0.0016(3) 0.1627(4) 0.7309(5) 1. 0 d
F14 F1- 8 j 0.2367(4) 0.1611(4) 0.8461(6) 1. 0 d
F15 F1- 8 j 0.1950(5) 0.1312(5) 0.0853(6) 1. 0 d
F16 F1- 8 j 0.3679(4) 0.1527(5) 0.3290(5) 1. 0 d
F17 F1- 8 j 0.4116(11) 0.1578(10) 0.6110(14) 0.5 0 d
F18 F1- 8 j 0.5919(12) 0.8819(11) 0.4059(19) 0.5 0 d
F19 F1- 8 j 0.4436(11) 0.1316(12) 0.8464(12) 0.5 0 d
F20 F1- 8 j 0.5616(9) 0.8381(9) 0.1086(10) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000324.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000324
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Fourquet, J L'
_publ_section_title
;
Synthesis and crystal structure of Ba~4~Nb~2~O~3~F~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 138
_journal_paper_doi 10.1006/jssc.1993.1085
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'Ba4 (Nb2 O3 F12)'
_chemical_formula_sum 'Ba4 F12 Nb2 O3'
_chemical_name_systematic 'Barium fluoroniobate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 114.234(5)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 22.672(2)
_cell_length_b 13.075(1)
_cell_length_c 14.996(1)
_cell_volume 4053.6
_refine_ls_R_factor_all 0.028
_cod_database_code 1000324
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0140(1) 0.0005(1) 0.0069(1) 0.0088(1) 0.0002(1) 0.0120(1)
Ba2 0.0106(1) -0.0006(1) 0.0032(1) 0.0106(1) 0.0009(1) 0.0084(1)
Ba3 0.0150(1) -0.0013(1) 0.0088(1) 0.0105(1) -0.0010(1) 0.0132(1)
Ba4 0.0113(1) -0.0006(1) 0.0038(1) 0.0087(1) 0.0002(1) 0.0098(1)
Ba5 0.0127(1) 0.0002(1) 0.0029(1) 0.0103(1) 0.0006(1) 0.0090(1)
Ba6 0.0096(1) 0.0005(1) 0.0047(1) 0.0114(1) 0.0005(1) 0.0096(1)
Nb1 0.0110(1) -0.0030(1) 0.0018(1) 0.0105(1) 0.0007(1) 0.0069(1)
Nb2 0.0086(1) -0.0004(1) 0.0033(1) 0.0106(1) -0.0003(1) 0.0072(1)
Nb3 0.0091(1) -0.0005(1) 0.0038(1) 0.0086(1) -0.0012(1) 0.0080(1)
F1 0.0102(10) -0.0030(8) 0.0045(9) 0.0156(11) -0.0023(8) 0.0117(10)
F2 0.0215(13) -0.0006(9) 0.0068(10) 0.0136(11) -0.0011(7) 0.0082(10)
F3 0.0163(12) -0.0007(9) 0.0068(9) 0.0134(10) 0.0022(8) 0.0109(11)
F4 0.0160(12) -0.0005(9) 0.0077(10) 0.0152(11) 0.0003(8) 0.0147(11)
F5 0.0191(13) 0.0002(9) 0.0007(10) 0.0112(10) 0.0024(8) 0.0164(11)
F6 0.0158(12) 0.0002(9) 0.0129(11) 0.0143(11) -0.0004(9) 0.0269(14)
F7 0.0171(13) 0.0035(11) 0.0061(10) 0.0266(13) -0.0095(10) 0.0151(12)
F8 0.0193(13) -0.0003(9) 0.0087(10) 0.0118(10) 0.0003(8) 0.0161(12)
F9 0.0187(13) 0.009(1) 0.0145(12) 0.0189(12) 0.0079(10) 0.0252(14)
F10 0.0146(12) -0.0071(10) 0.0076(10) 0.0188(11) 0.0018(10) 0.0210(13)
F11 0.0223(14) -0.0012(10) 0.0086(11) 0.0177(11) 0.0065(9) 0.0188(12)
F12 0.0364(17) -0.0011(11) 0.0131(13) 0.0097(10) -0.0019(9) 0.0218(13)
F13 0.0534(24) 0.0027(13) 0.0109(15) 0.0084(10) 0.0002(10) 0.0240(15)
F14 0.0505(35) 0. -0.0108(21) 0.0234(22) 0. 0.0228(22)
F15 0.0206(14) 0.0077(14) 0.0054(11) 0.0548(21) -0.0176(13) 0.0143(12)
F16 0.0196(13) 0.0047(10) 0.0059(9) 0.0203(11) -0.0043(9) 0.012(1)
F17 0.0263(16) -0.0075(15) 0.0092(12) 0.0511(21) 0.0166(143) 0.0190(14)
F18 0.0306(16) 0.0037(11) 0.0122(11) 0.0143(11) 0.0067(9) 0.0176(12)
F19 0.0454(32) 0. -0.0075(20) 0.0193(19) 0. 0.0206(20)
O1 0.0119(14) -0.0010(13) 0.0031(11) 0.0323(17) 0.0004(12) 0.0162(14)
O2 0.0151(13) 0.0002(10) 0.0046(10) 0.0146(12) -0.0073(10) 0.0134(12)
O3 0.0122(15) 0.0058(18) 0.0078(14) 0.0646(29) 0.0258(20) 0.0285(19)
O4 0.0166(14) -0.0058(12) 0.0088(12) 0.0232(15) 0.0018(12) 0.0209(15)
O5 0.1126(72) 0.0418(38) 0.0323(36) 0.0287(28) 0.0121(22) 0.0209(25)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.4155(1) 0.0063(1) 0.6119(1) 1. 0 d
Ba2 Ba2+ 8 f 0.4063(1) 0.1619(1) 0.3407(1) 1. 0 d
Ba3 Ba2+ 8 f 0.4232(1) 0.6607(1) 0.6106(1) 1. 0 d
Ba4 Ba2+ 8 f 0.4172(1) 0.3319(1) 0.6114(1) 1. 0 d
Ba5 Ba2+ 8 f 0.5870(1) 0.5058(1) 0.1434(1) 1. 0 d
Ba6 Ba2+ 8 f 0.7600(1) 0.3242(1) 0.1678(1) 1. 0 d
Nb1 Nb5+ 8 f 0.7628(1) 0.3614(1) 0.5871(1) 1. 0 d
Nb2 Nb5+ 8 f 0.5610(1) 0.1662(1) 0.6026(1) 1. 0 d
Nb3 Nb5+ 8 f 0.7608(1) 0.0425(1) 0.1111(1) 1. 0 d
F1 F1- 8 f 0.4568(1) 0.1653(1) 0.5386(1) 1. 0 d
F2 F1- 8 f 0.5407(2) 0.1631(1) 0.4559(2) 1. 0 d
F3 F1- 8 f 0.4568(1) 0.4953(2) 0.5473(2) 1. 0 d
F4 F1- 8 f 0.3683(1) 0.3344(2) 0.4102(2) 1. 0 d
F5 F1- 8 f 0.1751(1) 0.1394(2) 0.2873(2) 1. 0 d
F6 F1- 8 f 0.3544(2) 0.1673(2) 0.6170(2) 1. 0 d
F7 F1- 8 f 0.2855(2) 0.3649(2) 0.5256(2) 1. 0 d
F8 F1- 8 f 0.4505(2) 0.3337(2) 0.2998(2) 1. 0 d
F9 F1- 8 f 0.3653(2) 0.8254(2) 0.6376(2) 1. 0 d
F10 F1- 8 f 0.6443(1) 0.4853(2) 0.3583(2) 1. 0 d
F11 F1- 8 f 0.2749(2) 0.4550(2) 0.2231(2) 1. 0 d
F12 F1- 8 f 0.5465(2) 0.3129(2) 0.5495(2) 1. 0 d
F13 F1- 8 f 0.4316(2) -0.0199(2) 0.4384(2) 1. 0 d
F14 F1- 4 e 0.5 0.4552(3) 0.75 1. 0 d
F15 F1- 8 f 0.5441(2) 0.2553(3) 0.6994(2) 1. 0 d
F16 F1- 8 f 0.2812(1) 0.2219(2) 0.2056(2) 1. 0 d
F17 F1- 8 f 0.4538(2) -0.0699(3) 0.3037(2) 1. 0 d
F18 F1- 8 f 0.1894(2) 0.4717(2) 0.8149(2) 1. 0 d
F19 F1- 4 e 0.5 0.8852(3) 0.75 1. 0 d
O1 O2- 8 f 0.1430(2) 0.3210(3) 0.1517(3) 1. 0 d
O2 O2- 8 f 0.2205(2) 0.4520(2) 0.0062(2) 1. 0 d
O3 O2- 8 f 0.1851(2) -0.0993(4) 0.5659(3) 1. 0 d
O4 O2- 8 f 0.3057(2) 0.1144(3) 0.3946(3) 1. 0 d
O5 O2- 4 c 0.25 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
F1- -1.000
O2- -2.000
|
1000325.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000325
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
_publ_section_title
;
K~2~FeF~5~: synthesis and crystal structure of a new form
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 353
_journal_page_last 358
_journal_paper_doi 10.1006/jssc.1993.1110
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'K2 (Fe F5)'
_chemical_formula_sum 'F5 Fe K2'
_chemical_name_systematic 'Dipotassium catena-fluoroferrate(III)'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.3591(4)
_cell_length_b 23.0897(10)
_cell_length_c 5.7054(2)
_cell_volume 969.5
_refine_ls_R_factor_all 0.026
_cod_database_code 1000325
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0189(3) 0.0041(2) 0. 0.0146(3) 0. 0.0213(3)
K2 0.0209(3) 0.0027(2) 0. 0.0160(3) 0. 0.0187(3)
K3 0.0238(3) 0.0058(3) 0. 0.0194(3) 0. 0.0179(3)
K4 0.0170(3) -0.0018(2) 0. 0.0144(3) 0. 0.0186(3)
Fe1 0.0091(2) 0.0004(1) 0. 0.0082(2) 0. 0.0093(2)
Fe2 0.0102(2) -0.0009(1) 0. 0.0091(2) 0. 0.0092(2)
F1 0.0309(12) 0.0071(8) 0. 0.0119(9) 0. 0.0292(12)
F2 0.0262(7) -0.0111(6) 0. 0.0268(8) 0. 0.0155(7)
F3 0.0203(6) 0.0037(5) 0. 0.0227(6) 0. 0.0195(6)
F4 0.0169(6) -0.0026(5) 0. 0.0183(5) 0. 0.0151(6)
F5 0.024(1) 0.0100(8) 0. 0.0162(9) 0. 0.0266(11)
F6 0.0187(8) 0.0045(6) 0. 0.0111(7) 0. 0.0222(10)
F7 0.0190(9) -0.0049(7) 0. 0.0126(8) 0. 0.0258(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 g 0.2983(1) 0.2610(1) 0. 1. 0 d
K2 K1+ 4 g 0.1333(1) 0.0831(1) 0. 1. 0 d
K3 K1+ 4 h 0.4469(1) 0.1683(1) 0.5 1. 0 d
K4 K1+ 4 h 0.2293(1) 0.4881(1) 0.5 1. 0 d
Fe1 Fe3+ 4 g 0.1201(1) 0.4063(1) 0. 1. 0 d
Fe2 Fe3+ 4 h 0.9558(1) 0.1556(1) 0.5 1. 0 d
F1 F1- 4 h 0.8161(3) 0.2239(1) 0.5 1. 0 d
F2 F1- 8 i 0.1103(2) 0.1805(1) 0.2578(3) 1. 0 d
F3 F1- 8 i 0.2823(2) 0.3732(1) 0.7490(3) 1. 0 d
F4 F1- 8 i 0.4652(2) 0.0678(1) 0.7591(3) 1. 0 d
F5 F1- 4 g 0.0526(3) 0.0783(1) 0.5 1. 0 d
F6 F1- 4 h 0.5078(3) 0.1692(1) 0. 1. 0 d
F7 F1- 4 g 0.2819(3) 0.4704(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
F1- -1.000
|
1000326.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000326
loop_
_publ_author_name
'Maguer, J J'
'Courbion, G'
_publ_section_title
;
A tri-$-alpha-PbO~2~ related structure:Li~4~ZnIn~2~F~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 466
_journal_page_last 471
_journal_paper_doi 10.1006/jssc.1993.1124
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'Li4 Zn In2 F12'
_chemical_formula_sum 'F12 In2 Li4 Zn'
_chemical_name_systematic 'Tetralithium zinc diindium dodecafluoride'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.7496(5)
_cell_length_b 17.606(2)
_cell_length_c 5.0617(6)
_cell_volume 423.3
_refine_ls_R_factor_all 0.015
_cod_database_code 1000326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
In1 0.0118(1) 0. 0.0006(4) 0.0085(1) 0. 0.0088(1)
Zn1 0.0094(3) 0. -0.0012(14) 0.0148(3) 0. 0.0099(3)
Li1 0.0094(3) 0. -0.0012(14) 0.0148(3) 0. 0.0099(3)
F1 0.0134(7) 0.0044(7) -0.0019(8) 0.0142(7) 0.0002(6) 0.0124(7)
F2 0.0163(9) 0.0010(7) 0.0052(9) 0.0134(7) .0000(6) 0.0143(9)
F3 0.0161(8) -0.0017(7) 0.0003(8) 0.0113(7) -0.0052(8) 0.0209(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
In1 In3+ 4 c 0. 0.1176(1) 0.25 1. 0 d
Zn1 Zn2+ 4 c 0. 0.4516(1) 0.25 0.5 0 d
Li1 Li1+ 4 c 0. 0.4516(1) 0.25 0.5 0 d
Li2 Li1+ 4 c 0. 0.2953(6) 0.25 1. 0 d
Li3 Li1+ 4 c 0. 0.7751(9) 0.25 0.5 0 d
F1 F1- 8 d 0.2361(4) 0.4616(1) 0.5794(4) 1. 0 d
F2 F1- 8 d 0.2438(4) 0.6260(1) 0.5805(5) 1. 0 d
F3 F1- 8 d 0.2825(3) 0.2929(1) 0.5733(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Zn2+ 2.000
Li1+ 1.000
F1- -1.000
|
1000327.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000327
loop_
_publ_author_name
'Oyetola, S'
'Verbaere, A'
'Guyomard, D'
'Crosnier, M P'
'Piffard, Y'
'Tournoux, M'
_publ_section_title
;
New ZrP~2~O~7~-like diphosphates of either mixed
(M^III^~1/2~M'^V^~1/2~) cations (M=Sb,Bi,Nd,Eu;M'=Sb, Nb,Ta) or M'^V^
cations (M'=Ta,Nb):synthesis and structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 23
_journal_page_last 36
_journal_volume 28
_journal_year 1991
_chemical_formula_structural '(Bi0.5 Ta0.5) (P2 O7)'
_chemical_formula_sum 'Bi0.5 O7 P2 Ta0.5'
_chemical_name_systematic 'Bismuth tantalum diphosphate (0.5/0.5/1)'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.253(2)
_cell_length_b 8.253(2)
_cell_length_c 8.253(2)
_cell_volume 562.1
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'Bi.5 O7 P2 Ta.5'
_cod_database_code 1000327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 a 0. 0. 0. 0.5 0 d
Ta1 Ta5+ 4 a 0. 0. 0. 0.5 0 d
P1 P5+ 8 c 0.3970(7) 0.3970(7) 0.3970(7) 1. 0 d
O1 O2- 24 d 0.231(2) 0.431(3) 0.448(3) 1. 0 d
O2 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ta5+ 5.000
P5+ 5.000
O2- -2.000
|
1000328.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000328.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000328
loop_
_publ_author_name
'Oyetola, S'
'Verbaere, A'
'Guyomard, D'
'Crosnier, M P'
'Piffard, Y'
'Tournoux, M'
_publ_section_title
;
New ZrP~2~O~7~-like diphosphates of either mixed
(M^III^~1/2~M'^V^~1/2~) cations (M=Sb,Bi,Nd,Eu;M'=Sb, Nb,Ta) or M'^V^
cations (M'=Ta,Nb):synthesis and structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 23
_journal_page_last 36
_journal_volume 28
_journal_year 1991
_chemical_formula_analytical 'Ta0.92 P1.88 O7'
_chemical_formula_structural 'Ta0.899 (P1.901 O7)'
_chemical_formula_sum 'O7 P1.901 Ta0.899'
_chemical_name_systematic 'Tantalum phosphorus oxide (0.9/1.9/7)'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.109(1)
_cell_length_b 8.109(1)
_cell_length_c 8.109(1)
_cell_volume 533.2
_refine_ls_R_factor_all 0.014
_cod_original_formula_sum 'O7 P1.901 Ta.899'
_cod_database_code 1000328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 a 0. 0. 0. 0.899(1) 0 d
P1 P5+ 8 c 0.3925(2) 0.3925(2) 0.3925(2) 0.951(1) 0 d
O1 O2- 24 d 0.4076(8) 0.4368(8) 0.2117(7) 1. 0 d
O2 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
P5+ 5.000
O2- -2.000
|
1000329.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000329
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'de Kozak, A'
'Samouel, M'
_publ_section_title
;
Crystal structure of a polytypic form of Ba~3~AlF~9~(form Ib)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 373
_journal_page_last 381
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Ba3 (Al F6) F3'
_chemical_formula_sum 'Al Ba3 F9'
_chemical_name_systematic
;
Tribarium hexafluoroaluminate trifluoride - Ib
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.063(9)
_cell_length_b 5.567(6)
_cell_length_c 14.88(1)
_cell_volume 833.6
_refine_ls_R_factor_all 0.028
_cod_database_code 1000329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0112(3) 0. .0000(3) 0.0153(3) 0. 0.0109(3)
Ba2 0.0115(3) 0. -0.0003(2) 0.0112(3) 0. 0.0125(3)
Ba3 0.0136(3) 0. -0.0022(2) 0.0117(3) 0. 0.0099(3)
Al1 0.0092(14) 0. 0.0001(12) 0.0098(13) 0. 0.0100(12)
F1 0.0195(34) 0. 0.0078(30) 0.0310(39) 0. 0.0135(29)
F2 0.0169(34) 0. -0.0067(28) 0.0171(36) 0. 0.0184(30)
F3 0.0188(35) 0. -0.0033(30) 0.0400(44) 0. 0.0141(30)
F4 0.0175(23) 0.0008(17) 0.0018(19) 0.0159(24) 0.0016(19) 0.0166(21)
F5 0.0154(21) -0.0017(16) -0.0028(19) 0.0130(21) -0.0021(19) 0.0157(18)
F6 0.0253(28) -0.0135(24) 0.0034(23) 0.0271(27) 0.0059(23) 0.0323(27)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.4463(1) 0.25 0.3995(1) 1. 0 d
Ba2 Ba2+ 4 c 0.3306(1) 0.25 0.9577(1) 1. 0 d
Ba3 Ba2+ 4 c 0.2343(1) 0.25 0.6801(1) 1. 0 d
Al1 Al3+ 4 c 0.0236(3) 0.25 0.3320(2) 1. 0 d
F1 F1- 4 c 0.3660(7) 0.25 0.2257(4) 1. 0 d
F2 F1- 4 c 0.1728(7) 0.25 0.4001(4) 1. 0 d
F3 F1- 4 c 0.1403(7) 0.25 0.8490(4) 1. 0 d
F4 F1- 8 d 0.1489(5) -0.0029(8) 0.0440(3) 1. 0 d
F5 F1- 8 d 0.4563(5) 0.0187(8) 0.0934(3) 1. 0 d
F6 F1- 8 d 0.0837(5) 0.0204(8) 0.2601(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000330.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000330
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Synthesis and crystal structure of fluorocarbonates
Ba~2~M(CO~3~)~2~F~3~ (M=Y,Gd)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 727
_journal_page_last 735
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Ba2 Y (C O3)2 F3'
_chemical_formula_sum 'C2 Ba2 F3 O6 Y'
_chemical_name_systematic 'Dibarium yttrium dicarbonate trifluoride'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.458(3)
_cell_length_b 6.966(2)
_cell_length_c 11.787(4)
_cell_volume 776.6
_refine_ls_R_factor_all 0.028
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba2 F3 O6 Y'
to 'C2 Ba2 F3 O6 Y'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0092(1) -0.0005(2) 0.0003(1) 0.0076(2) -0.0004(2) 0.0064(1)
Y1 0.0059(3) 0. -0.0002(3) 0.0072(5) 0. 0.0055(3)
F1 0.013(2) -0.0042(15) -0.0019(15) 0.0104(20) -0.0007(20) 0.0088(20)
F2 0.015(3) 0. 0.0076(25) 0.0114(30) 0. 0.0086(25)
O1 0.0167(25) 0.0075(25) 0.0009(20) 0.0155(25) -0.0031(20) 0.0047(20)
O2 0.0094(20) -0.0006(20) 0.006(2) 0.0099(25) 0.0016(20) 0.014(2)
O3 0.0097(20) 0.0089(25) -0.0003(20) 0.0193(20) 0.0026(25) 0.0121(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 d 0.6205(1) 0.2381(1) 0.4287(1) 1. 0 d
Y1 Y3+ 4 c 0. 0.2732(2) 0.25 1. 0 d
F1 F1- 8 d 0.5945(5) 0.8489(7) 0.4211(4) 1. 0 d
F2 F1- 4 c 0. 0.6019(10) 0.25 1. 0 d
O1 O2- 8 d 0.1865(6) 0.0440(9) 0.2185(4) 1. 0 d
O2 O2- 8 d 0.0902(5) 0.0194(9) 0.3878(5) 1. 0 d
O3 O2- 8 d 0.2989(5) 0.8793(10) 0.3553(5) 1. 0 d
C1 C4+ 8 d 0.1930(7) 0.9774(11) 0.3204(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
|
1000331.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000331.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000331
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Synthesis and crystal structure of fluorocarbonates
Ba~2~M(CO~3~)~2~F~3~ (M=Y,Gd)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 727
_journal_page_last 735
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Ba2 Gd (C O3)2 F3'
_chemical_formula_sum 'C2 Ba2 F3 Gd O6'
_chemical_name_systematic 'Dibarium gadolinium dicarbonate trifluoride'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.513(1)
_cell_length_b 6.978(1)
_cell_length_c 11.864(4)
_cell_volume 787.6
_refine_ls_R_factor_all 0.025
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba2 F3 Gd O6'
to 'C2 Ba2 F3 Gd O6'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0095(1) -0.0001(1) 0.0002(1) 0.0091(1) .0000(1) 0.0083(1)
Gd1 0.0062(3) 0. 0.0003(1) 0.0082(1) 0. 0.0072(1)
F1 0.0116(11) -0.0017(9) -0.0002(10) 0.0118(11) .0000(9) 0.0126(11)
F2 0.0183(18) 0. 0.0071(17) 0.0104(16) 0. 0.0174(18)
O1 0.0136(13) 0.0026(12) 0.0006(11) 0.0167(14) 0.0001(11) 0.0075(12)
O2 0.0099(12) 0.0006(10) 0.0041(11) 0.0137(13) -0.0003(11) 0.0116(13)
O3 0.0123(13) 0.0062(12) 0.0005(12) 0.0177(15) 0.0041(13) 0.0163(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 d 0.6200(1) 0.2394(1) 0.4285(1) 1. 0 d
Gd1 Gd3+ 4 c 0. 0.2738(2) 0.25 1. 0 d
F1 F1- 8 d 0.5958(3) 0.8509(4) 0.4238(2) 1. 0 d
F2 F1- 4 c 0. 0.6067(6) 0.25 1. 0 d
O1 O2- 8 d 0.1888(4) 0.0395(5) 0.2198(3) 1. 0 d
O2 O2- 8 d 0.0895(3) 0.0205(5) 0.3875(3) 1. 0 d
O3 O2- 8 d 0.2984(4) 0.8803(5) 0.3591(3) 1. 0 d
C1 C4+ 8 d 0.1946(4) 0.9779(6) 0.3225(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Gd3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
|
1000332.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000332
loop_
_publ_author_name
'Crosnier, M P'
'Fourquet, J L'
_publ_section_title
;
Synthesis and crystal structure of BaTiOF~4~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 199
_journal_page_last 206
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Ba (Ti O F4)'
_chemical_formula_sum 'Ba F4 O Ti'
_chemical_name_systematic 'Barium oxotetrafluorotitanate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1719(2)
_cell_length_b 13.7555(7)
_cell_length_c 5.5178(2)
_cell_volume 392.5
_refine_ls_R_factor_all 0.026
_cod_database_code 1000332
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0122 0.0009 0. 0.0094 0. 0.0104
Ti1 0.0087 0.0002 0. 0.0067 0. 0.0064
F1 0.0215 0.0013 0.0061 0.0115 -0.0022 0.0135
F2 0.0104 -0.0037 0. 0.0182 0. 0.0179
F3 0.0134 -0.0042 0. 0.0117 0. 0.0156
O1 0.0115 0. 0. 0.0125 -0.0018 0.0086
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 d 0.2430(1) 0.0939 0.25 1. 0 d
Ti1 Ti4+ 4 d 0.1887(1) 0.8234 0.25 1. 0 d
F1 F1- 8 e 0.6812(4) 0.4190(1) 0.4869(3) 1. 0 d
F2 F1- 4 d 0.4888(4) 0.2652(2) 0.25 1. 0 d
F3 F1- 4 d 0.1006(5) 0.4122(2) 0.25 1. 0 d
O1 O2- 4 c -0.0504(4) 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
F1- -1.000
O2- -2.000
|
1000333.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000333.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000333
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Crystal structure of Li~2~PdP~2~O~7~ solved from X-ray powder
diffraction
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 239
_journal_page_last 247
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Li2 Pd (P2 O7)'
_chemical_formula_sum 'Li2 O7 P2 Pd'
_chemical_name_systematic 'Dilithium palladium diphosphate'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.5858(9)
_cell_length_b 7.4955(5)
_cell_length_c 5.8116(4)
_cell_volume 548.2
_refine_ls_R_factor_all 0.051
_cod_database_code 1000333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 i 0.1136(2) 0.25 0.3587(5) 1. 0 d
Li1 Li1+ 8 f 0.25 0. 0. 1. 0 d
O1 O2- 4 e 0. 0.25 0.5008(22) 1. 0 d
O2 O2- 8 i 0.3017(5) 0.25 0.9515(11) 1. 0 d
O3 O2- 16 j 0.1162(4) 0.0785(6) 0.2104(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
P5+ 5.000
Li1+ 1.000
O2- -2.000
|
1000334.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000334
loop_
_publ_author_name
'Crosnier, M P'
'Delarue, E'
'Choisnet, J'
'Fourquet, J L'
_publ_section_title 'Li^+^-H^+^ exchange on Li~2~TiTeO~6~'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 321
_journal_page_last 332
_journal_volume 39
_journal_year 1992
_chemical_formula_structural 'Li2 (Ti Te) O6'
_chemical_formula_sum 'Li2 O6 Te Ti'
_chemical_name_systematic 'Dilithium titanium tellurium oxide'
_space_group_IT_number 34
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 34
_symmetry_space_group_name_Hall 'P 2 -2n'
_symmetry_space_group_name_H-M 'P n n 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.0743(2)
_cell_length_b 4.9067(2)
_cell_length_c 8.4083(4)
_cell_volume 209.4
_refine_ls_R_factor_all 0.027
_cod_database_code 1000334
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.599(3) 1. 0 d
Li2 Li1+ 2 b 0. 0.5 0.742(5) 1. 0 d
Ti1 Ti4+ 2 b 0. 0.5 0.3066(3) 0.915(45) 0 d
Te1 Te6+ 2 b 0. 0.5 0.3066(3) 0.085(45) 0 d
Te2 Te6+ 2 a 0. 0. 0. 0.915(45) 0 d
Ti2 Ti4+ 2 a 0. 0. 0. 0.085(45) 0 d
O1 O2- 4 c 0.153(2) 0.242(6) 0.159(3) 1. 0 d
O2 O2- 4 c 0.681(2) 0.208(2) 0.976(2) 1. 0 d
O3 O2- 4 c 0.828(4) 0.791(5) 0.815(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti4+ 4.000
Te6+ 6.000
O2- -2.000
|
1000335.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000335
loop_
_publ_author_name
'Crosnier, M P'
'Delarue, E'
'Choisnet, J'
'Fourquet, J L'
_publ_section_title 'Li^+^-H^+^ exchange on Li~2~TiTeO~6~'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 321
_journal_page_last 332
_journal_volume 39
_journal_year 1992
_chemical_formula_structural '(Li0.32 H1.68) Ti Te O6'
_chemical_formula_sum 'H1.68 Li0.32 O6 Te Ti'
_chemical_name_systematic
;
Lithium hydrogen titanium tellurium oxide (.3/1.7/1/1/6)
;
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.0098(5)
_cell_length_b 4.7020(3)
_cell_length_c 8.6118(6)
_cell_volume 202.9
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H1.68 Li.32 O6 Te Ti'
_cod_database_code 1000335
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 e 0. 0. 0.362(1) 0.188(2) 0 d
Ti2 Ti4+ 4 f 0. 0.5 0.2975(7) 0.312(2) 0 d
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 h 0.183(2) 0.225(1) 0.1657(9) 1. 0 d
O2 O2- 4 g 0.312(2) 0.749(2) 0. 1. 0 d
Li1 Li1+ 8 h -1. -1. -1. 0.08 0 dum
H1 H1+ 8 h -1. -1. -1. 0.42 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Te6+ 6.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1000336.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000336
loop_
_publ_author_name
'Crosnier, M P'
'Delarue, E'
'Choisnet, J'
'Fourquet, J L'
_publ_section_title 'Li^+^-H^+^ exchange on Li~2~TiTeO~6~'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 321
_journal_page_last 332
_journal_volume 39
_journal_year 1992
_chemical_formula_structural '(Li0.32 H1.68) (Ti Te) O6'
_chemical_formula_sum 'H1.68 Li0.32 O6 Te Ti'
_chemical_name_systematic
;
Lithium hydrogen titanium tellurium (.3/1.7/1/1/6)
;
_space_group_IT_number 102
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 102
_symmetry_space_group_name_Hall 'P 4n -2n'
_symmetry_space_group_name_H-M 'P 42 n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.6861(1)
_cell_length_b 4.6861(1)
_cell_length_c 8.8707(3)
_cell_volume 194.8
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H1.68 Li.32 O6 Te Ti'
_cod_database_code 1000336
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
y,x,z
-y,-x,z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 a 0. 0. 0. 0.885(5) 0 d
Ti1 Ti4+ 2 a 0. 0. 0. 0.115(5) 0 d
Te2 Te6+ 2 a 0. 0. 0.3481(3) 0.115(5) 0 d
Ti2 Ti4+ 2 a 0. .0(10) 0.3481(3) 0.885(5) 0 d
O1 O2- 4 c 0.291(1) 0.291(1) 0.028(1) 1. 0 d
O2 O2- 4 c 0.300(2) 0.300(2) 0.351(1) 1. 0 d
O3 O2- 4 c 0.307(1) 0.307(1) 0.674(2) 1. 0 d
Li1 Li1+ 8 d -1. -1. -1. 0.08 0 dum
H1 H1+ 8 d -1. -1. -1. 0.42 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Ti4+ 4.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1000337.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000337
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Structure determination of Na~2~PdP~2~O~7~ from X-ray powder diffraction
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 83
_journal_page_last 94
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Na2 Pd (P2 O7)'
_chemical_formula_sum 'Na2 O7 P2 Pd'
_chemical_name_systematic 'Disodium palladium diphosphate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 114.11(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.693(3)
_cell_length_b 5.8551(4)
_cell_length_c 7.922(2)
_cell_volume 622.1
_refine_ls_R_factor_all 0.02
_cod_database_code 1000337
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.1058(2) 0.3456(5) 0.8418(5) 1. 0 d
Na1 Na1+ 8 f 0.2265(3) 0.8651(7) 0.8012(6) 1. 0 d
O1 O2- 8 f 0.8124(4) 0.5168(13) 0.6029(8) 1. 0 d
O2 O2- 4 e 0. 0.4801(19) 0.75 1. 0 d
O3 O2- 8 f 0.8877(5) 0.1800(12) 0.8067(10) 1. 0 d
O4 O2- 8 f 0.6066(5) 0.2821(14) 0.5177(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1000338.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000338
loop_
_publ_author_name
'Abjean, P'
'Leblanc, M'
'De, Pape R'
'Ferey, G'
_publ_section_title 'Structure of Na~2~ Ba~3~ Cr~4~ F~20~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1696
_journal_page_last 1698
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Na2 Ba3 Cr4 F20'
_chemical_formula_sum 'Ba3 Cr4 F20 Na2'
_chemical_name_systematic 'Disodium tribarium tetrachromium fluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.76(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.262(4)
_cell_length_b 20.668(8)
_cell_length_c 5.431(2)
_cell_volume 815.1
_exptl_crystal_density_meas 4.26
_refine_ls_R_factor_all 0.027
_cod_database_code 1000338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0239(18) 0.0046(14) -0.0095(15) 0.0183(17) 0.0008(14) 0.0285(21)
Ba1 0.0150(4) -0.0038(3) 0.0009(3) 0.0115(3) -0.0001(3) 0.0162(4)
Ba2 0.0082(2) 0.0005(2) 0.0018(2) 0.0108(2) 0.0004(2) 0.0151(3)
Cr1 0.0053(6) -0.0005(5) 0.0007(5) 0.0117(6) .0000(5) 0.0086(7)
Cr2 0.0072(6) -0.0008(5) 0.0014(5) 0.0086(6) .0000(5) 0.0088(7)
F1 0.0099(24) -0.0006(18) 0.0003(19) 0.0180(23) 0.0006(19) 0.0181(28)
F2 0.0134(23) -0.0050(19) 0.0043(21) 0.0144(23) -0.0011(20) 0.0345(32)
F3 0.0217(26) 0.0007(20) 0.006(2) 0.0129(23) -0.0012(20) 0.0234(29)
F4 0.0196(25) -0.0021(20) -0.0061(20) 0.0212(24) 0.0004(19) 0.0166(27)
F5 0.0190(24) 0.0013(19) 0.0013(21) 0.0120(24) 0.0007(19) 0.0298(31)
F6 0.0058(21) -0.0033(17) 0.0023(18) 0.0178(22) 0.0006(18) 0.0186(27)
F7 0.0111(23) -0.0048(18) -0.0021(19) 0.0185(23) 0.0029(20) 0.0235(28)
F8 0.0076(21) -0.0026(18) 0.0047(18) 0.0235(25) -0.0033(19) 0.0144(27)
F9 0.0169(25) 0.0011(19) 0.0059(19) 0.0182(23) 0.0043(19) 0.0133(27)
F10 0.0144(23) -0.0016(19) -0.0057(19) 0.0221(25) 0.0011(19) 0.0131(27)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.7736(5) 0.4094(2) -0.0139(6) 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 e 0.4947(1) 0.2769(1) -0.4763(1) 1. 0 d
Cr1 Cr3+ 4 e 0.4675(2) 0.1386(1) -0.0270(2) 1. 0 d
Cr2 Cr3+ 4 e 0.2879(2) 0.3965(1) -0.0192(2) 1. 0 d
F1 F1- 4 e 0.2957(6) 0.1791(2) -0.2407(8) 1. 0 d
F2 F1- 4 e 0.3072(6) 0.0677(2) 0.0009(9) 1. 0 d
F3 F1- 4 e 0.2730(6) 0.3065(2) -0.0498(9) 1. 0 d
F4 F1- 4 e 0.1447(6) 0.4066(2) -0.3199(8) 1. 0 d
F5 F1- 4 e 0.3116(6) 0.4870(2) -0.0014(9) 1. 0 d
F6 F1- 4 e 0.4998(6) 0.3929(2) -0.2168(8) 1. 0 d
F7 F1- 4 e 0.6260(6) 0.2103(2) -0.0621(9) 1. 0 d
F8 F1- 4 e 0.5674(6) 0.0991(2) -0.3246(8) 1. 0 d
F9 F1- 4 e 0.8566(6) 0.3220(2) -0.2550(8) 1. 0 d
F10 F1- 4 e 0.9351(6) 0.1112(2) -0.2352(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Cr3+ 3.000
F1- -1.000
|
1000339.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000339
loop_
_publ_author_name
'Crosnier, M P'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
'Tournoux, M'
_publ_section_title
;
The potassium niobyl cyclotetrasilicate K~2~(NbO)~2~Si~4~O~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 128
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(92)90077-9
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'K2 (Nb O)2 (Si4 O12)'
_chemical_formula_sum 'K2 Nb2 O14 Si4'
_chemical_name_systematic
;
Dipotassium bis(oxoniobium) cyclo-tetrasilicate
;
_space_group_IT_number 100
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 100
_symmetry_space_group_name_Hall 'P 4 -2ab'
_symmetry_space_group_name_H-M 'P 4 b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.7404(8)
_cell_length_b 8.7404(8)
_cell_length_c 8.136(1)
_cell_volume 621.5
_refine_ls_R_factor_all 0.021
_cod_database_code 1000339
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nb1 0.0071(1) 0. 0. 0.0071(1) 0. 0.0079(2)
Nb2 0.0064(1) 0. 0. 0.0064(1) 0. 0.0079(2)
K1 0.0180(4) -0.0034(5) 0.0005(5) 0.0180(4) 0.0005(5) 0.0124(6)
Si1 0.0076(4) 0.0007(7) 0.0004(5) 0.0076(4) 0.0004(5) 0.0039(6)
Si2 0.0071(4) -0.0001(6) -0.0003(5) 0.0071(4) -0.0003(5) 0.0036(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 a 0. 0. 0.2160(2) 1. 0 d
Nb2 Nb5+ 2 a 0. 0. 0.7194(2) 1. 0 d
K1 K1+ 4 c 0.3226(1) 0.8226(1) 0.9919(3) 1. 0 d
Si1 Si4+ 4 c 0.1242(2) 0.6242(2) 0.3015(2) 1. 0 d
Si2 Si4+ 4 c 0.1240(2) 0.6240(2) 0.6938(2) 1. 0 d
O1 O2- 8 d 0.4251(4) 0.2882(4) 0.2330(4) 1. 0 d
O2 O2- 8 d 0.4219(5) 0.2892(5) 0.7654(5) 1. 0 d
O3 O2- 2 a 0. 0. 0. 1. 0 d
O4 O2- 2 a 0. 0. 0.5010(9) 1. 0 d
O5 O2- 4 c 0.1200(4) 0.6200(4) 0.4968(9) 1. 0 d
O6 O2- 2 b 0.5 0. 0.228(1) 1. 0 d
O7 O2- 2 b 0.5 0. 0.7628(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
K1+ 1.000
Si4+ 4.000
O2- -2.000
|
1000340.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000340
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
New pentamers of octahedra: structural and magnetic characterization of
Na~3~Sr~4~Cr~5~F~26~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 358
_journal_page_last 365
_journal_paper_doi 10.1016/S0022-4596(05)80246-4
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'Na3 Sr4 (Cr5 F26)'
_chemical_formula_sum 'Cr5 F26 Na3 Sr4'
_chemical_name_systematic
;
Trisodium tetrastrontium fluoropentachromate(III)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.244(9)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.959(2)
_cell_length_b 7.450(1)
_cell_length_c 29.291(6)
_cell_volume 4059.4
_refine_ls_R_factor_all 0.034
_cod_database_code 1000340
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0135(2) -0.0005(2) 0.0067(1) 0.0109(2) 0.0006(1) 0.0121(2)
Sr2 0.0115(2) 0.0007(1) 0.0024(1) 0.0113(2) 0.0006(1) 0.0089(2)
Sr3 0.0127(2) -0.0013(2) 0.0043(1) 0.0105(2) -0.0006(1) 0.0095(2)
Sr4 0.0111(2) -0.0003(2) 0.0030(1) 0.0109(2) -0.0001(1) 0.0084(2)
Cr1 0.0086(3) -0.0006(2) 0.0028(2) 0.0095(3) -0.0004(2) 0.0076(3)
Cr2 0.0076(3) 0.0001(2) 0.0022(2) 0.0094(3) 0.0011(2) 0.0077(3)
Cr3 0.0087(3) 0.0003(2) 0.0031(2) 0.0091(3) -0.0009(2) 0.0078(3)
Cr4 0.0076(3) -0.0001(2) 0.0023(2) 0.0096(3) 0.0001(2) 0.0077(3)
Cr5 0.0077(3) 0.0007(2) 0.0022(2) 0.0086(3) 0.0005(2) 0.0076(3)
Na1 0.0166(13) 0. 0.0060(11) 0.0240(15) 0. 0.0225(14)
Na2 0.0166(14) 0. 0.0057(15) 0.0170(15) 0. 0.0590(23)
Na3 0.0145(10) -0.0022(10) 0.0041(7) 0.0553(16) -0.0018(10) 0.0139(9)
Na4 0.0139(8) -0.0047(8) 0.0051(7) 0.0197(10) -0.0019(8) 0.0173(9)
F1 0.0185(14) -0.0035(11) 0.0038(12) 0.0115(14) -0.0049(12) 0.0313(16)
F2 0.0165(13) -0.0012(11) 0.0096(11) 0.0123(13) .0000(11) 0.0215(14)
F3 0.0130(12) 0.0031(10) 0.0086(10) 0.0172(14) 0.0009(10) 0.0143(12)
F4 0.0159(12) 0.0045(10) 0.0032(10) 0.0137(14) 0.001(1) 0.0138(12)
F5 0.0138(12) 0.0052(12) 0.0008(10) 0.0265(16) 0.0082(12) 0.0141(13)
F6 0.0125(12) 0.0042(11) 0.0054(9) 0.0202(15) 0.0020(11) 0.0117(11)
F7 0.0163(12) -0.0067(11) 0.0012(10) 0.0165(14) -0.002(1) 0.0094(11)
F8 0.0159(13) -0.0051(11) 0.0078(10) 0.0198(15) -0.0006(11) 0.0140(13)
F9 0.0160(13) -0.0018(11) 0.0032(10) 0.0174(14) -0.0004(10) 0.0110(11)
F10 0.0160(13) -0.0065(10) 0.0097(11) 0.0151(14) -0.0020(11) 0.0176(13)
F11 0.0252(14) 0.0016(13) 0.0018(10) 0.0248(16) 0.0003(11) 0.0070(11)
F12 0.0151(12) -0.0007(101) 0.0017(10) 0.0191(14) 0.0028(10) 0.0096(11)
F13 0.0223(14) -0.0057(12) 0.0062(11) 0.0164(15) -0.0006(11) 0.0188(14)
F14 0.0098(11) 0.0047(10) 0.0058(10) 0.0189(14) 0.0014(11) 0.0152(12)
F15 0.0193(14) -0.0038(11) 0.0081(11) 0.0191(15) 0.0049(11) 0.0170(13)
F16 0.0136(12) 0.0023(10) 0.0061(11) 0.0115(13) 0.0013(11) 0.0226(14)
F17 0.0147(12) -0.004(1) 0.0079(10) 0.0100(12) -0.0026(10) 0.0193(13)
F18 0.0360(18) 0.0117(13) 0.0087(14) 0.0143(15) -0.0002(12) 0.0247(16)
F19 0.0159(13) -0.0058(12) 0.0080(11) 0.0279(17) 0.0050(12) 0.0199(14)
F20 0.0202(14) -0.0054(11) 0.0028(11) 0.0162(14) -0.0071(10) 0.0124(12)
F21 0.0165(12) -0.0012(11) 0.0012(9) 0.0227(15) -0.0004(11) 0.0084(11)
F22 0.0158(13) 0.0067(11) -0.0006(10) 0.0192(15) 0.0014(10) 0.0099(12)
F23 0.0100(11) -0.0025(9) 0.0016(9) 0.0107(12) -0.0023(10) 0.0119(12)
F24 0.0212(13) -0.0002(12) 0.0117(11) 0.0222(15) 0.0007(11) 0.0158(12)
F25 0.0171(12) 0.0061(12) 0.0084(10) 0.0249(16) 0.0019(12) 0.0142(12)
F26 0.0152(13) -0.0032(11) 0.0019(10) 0.0146(14) 0.0009(11) 0.0148(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 8 f 0.30813(2) 0.0412(1) 0.25372(1) 1. 0 d
Sr2 Sr2+ 8 f 0.18742(2) -0.0408(1) 0.34955(1) 1. 0 d
Sr3 Sr2+ 8 f 0.17752(2) -0.0038(1) 0.09344(1) 1. 0 d
Sr4 Sr2+ 8 f 0.32007(2) -0.0015(1) 0.00634(1) 1. 0 d
Cr1 Cr3+ 8 f 0.36549(3) 0.0376(1) 0.39923(2) 1. 0 d
Cr2 Cr3+ 8 f 0.12635(3) -0.0023(1) 0.22038(2) 1. 0 d
Cr3 Cr3+ 8 f 0.37239(3) -0.0055(1) 0.15738(2) 1. 0 d
Cr4 Cr3+ 8 f 0.13385(3) 0.0393(1) 0.96562(2) 1. 0 d
Cr5 Cr3+ 8 f 0.00002(3) 0.2488(1) 0.11290(2) 1. 0 d
Na1 Na1+ 4 e 0. 0.7469(4) 0.25 1. 0 d
Na2 Na1+ 4 e 0. 0.2519(4) 0.25 1. 0 d
Na3 Na1+ 8 f -0.0004(1) 0.2575(4) 0.6260(1) 1. 0 d
Na4 Na1+ 8 f 0.0005(1) 0.2504(3) -0.0026(1) 1. 0 d
F1 F1- 8 f 0.1887(2) 0.1687(4) 0.4869(1) 1. 0 d
F2 F1- 8 f 0.4147(2) 0.2273(4) 0.1600(1) 1. 0 d
F3 F1- 8 f 0.2990(1) 0.1544(4) 0.4216(1) 1. 0 d
F4 F1- 8 f 0.0821(1) 0.2314(4) 0.7027(1) 1. 0 d
F5 F1- 8 f 0.0466(1) 0.1208(4) 0.1739(1) 1. 0 d
F6 F1- 8 f 0.0806(1) 0.0139(4) 0.2676(1) 1. 0 d
F7 F1- 8 f 0.1990(1) 0.1556(4) 0.0212(1) 1. 0 d
F8 F1- 8 f 0.3030(1) 0.4039(4) 0.0672(1) 1. 0 d
F9 F1- 8 f 0.0820(1) 0.4870(4) 0.2723(1) 1. 0 d
F10 F1- 8 f 0.0695(1) 0.4394(4) 0.1304(1) 1. 0 d
F11 F1- 8 f 0.3198(2) -0.0003(4) 0.0897(1) 1. 0 d
F12 F1- 8 f 0.3032(1) 0.0926(4) 0.3348(1) 1. 0 d
F13 F1- 8 f 0.1775(2) 0.2137(4) 0.2419(1) 1. 0 d
F14 F1- 8 f 0.2945(1) 0.1135(4) 0.1661(1) 1. 0 d
F15 F1- 8 f -0.0541(1) 0.1302(4) 0.4169(1) 1. 0 d
F16 F1- 8 f 0.1890(1) 0.3245(4) 0.1080(1) 1. 0 d
F17 F1- 8 f 0.0837(1) 0.2437(4) 0.5914(1) 1. 0 d
F18 F1- 8 f 0.1703(2) 0.2740(4) 0.3412(1) 1. 0 d
F19 F1- 8 f 0.0452(2) 0.3806(4) 0.3490(1) 1. 0 d
F20 F1- 8 f 0.0538(1) 0.3668(4) 0.4441(1) 1. 0 d
F21 F1- 8 f 0.4184(1) 0.0240(4) -0.0351(1) 1. 0 d
F22 F1- 8 f -0.0694(1) -0.0597(4) 0.5971(1) 1. 0 d
F23 F1- 8 f 0.2967(1) 0.3747(3) 0.2315(1) 1. 0 d
F24 F1- 8 f 0.1781(2) 0.0243(4) 0.6786(1) 1. 0 d
F25 F1- 8 f 0.0794(1) 0.0220(4) 0.5045(1) 1. 0 d
F26 F1- 8 f -0.0836(1) 0.2600(4) 0.5505(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cr3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000341.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000341
loop_
_publ_author_name
'Crosnier, M P'
'Fourquet, J L'
_publ_section_title
;
Synthesis and crystal structure of a new acentric oxyfluoride:
Ba~2~TiOF~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 363
_journal_paper_doi 10.1016/0022-4596(92)90324-O
_journal_volume 99
_journal_year 1992
_chemical_formula_structural 'Ba2 (Ti O F6)'
_chemical_formula_sum 'Ba2 F6 O Ti'
_chemical_name_systematic 'Barium hexafluorooxotitanate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 126.67(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.446(2)
_cell_length_b 9.304(2)
_cell_length_c 7.252(2)
_cell_volume 619.4
_refine_ls_R_factor_all 0.018
_cod_database_code 1000341
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0091(1) -0.0020(1) 0.0056(1) 0.0096(1) -0.0022(1) 0.0098(1)
Ba2 0.0091(1) -0.0003(1) 0.0056(1) 0.0091(1) -0.0008(1) 0.0086(1)
Ti1 0.0088(2) 0.0006(1) 0.0057(2) 0.0087(2) 0.0014(1) 0.0100(2)
F1 0.0177(10) 0.0062(7) 0.0123(9) 0.0137(9) 0.0060(6) 0.0186(10)
F2 0.0137(9) -0.0036(7) 0.0128(8) 0.0152(8) -0.0056(7) 0.0221(10)
F3 0.0105(7) 0.0015(6) 0.0052(6) 0.0117(7) 0.0017(6) 0.0117(7)
F4 0.0113(8) 0.0001(6) 0.0085(7) 0.0142(7) 0.0004(7) 0.0156(9)
F5 0.0124(8) -0.0036(7) 0.0040(7) 0.0208(9) 0.0032(7) 0.0107(8)
F6 0.0119(8) -0.0043(6) 0.0050(7) 0.0143(7) -0.0029(7) 0.0116(8)
O1 0.0242(12) -0.0039(8) 0.0142(9) 0.0159(9) -0.0029(7) 0.0102(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0.1715 0. 1. 0 d
Ba2 Ba2+ 4 a 0.7016 0.8779 0.6567 1. 0 d
Ti1 Ti4+ 4 a 0.3263(1) -0.0065(1) 0.0856(1) 1. 0 d
F1 F1- 4 a 0.2275(3) 0.1689(2) 0.9509(4) 1. 0 d
F2 F1- 4 a 0.5133(2) 0.0870(3) 0.2648(4) 1. 0 d
F3 F1- 4 a 0.4203(2) 0.8186(2) 0.2633(4) 1. 0 d
F4 F1- 4 a 0.1445(2) 0.0941(2) 0.4787(4) 1. 0 d
F5 F1- 4 a 0.8858(2) 0.9582(3) 0.1085(4) 1. 0 d
F6 F1- 4 a 0.1995(2) 0.3539(3) 0.2831(4) 1. 0 d
O1 O2- 4 a 0.3321(3) 0.0641(3) 0.3653(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
F1- -1.000
O2- -2.000
|
1000342.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000342
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
BaNbF~7-x~(OH)~x~: preparation and crystal structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 549
_journal_page_last 556
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Ba Nb (F5.5 (O H)1.5)'
_chemical_formula_sum 'Ba F5.5 H1.5 Nb O1.5'
_chemical_name_systematic
;
Barium niobium fluoride hydroxide (1/1/5.5/1.5)
;
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.9259(5)
_cell_length_b 9.9259(5)
_cell_length_c 9.9259(5)
_cell_volume 977.9
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'H1.5 Ba F5.5 Nb O1.5'
_cod_database_code 1000342
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nb1 0.0091(1) 0.0004(1) 0.0004(1) 0.0091(1) 0.0004(1) 0.0091(1)
Ba1 0.0134(2) 0.0012(2) 0.0012(2) 0.0134(2) 0.0012(2) 0.0134(2)
Ba2 0.0108(2) 0.0001(2) 0.0001(2) 0.0108(2) 0.0001(2) 0.0108(2)
F1 0.0170(16) -0.0017(14) 0.0026(13) 0.0148(15) 0.0034(11) 0.0144(13)
O1 0.0170(16) -0.0017(14) 0.0026(13) 0.0148(15) 0.0034(11) 0.0144(13)
F2 0.0142(14) 0.0071(15) -0.0014(12) 0.0261(18) -0.0032(16) 0.0158(15)
O2 0.0142(14) 0.0071(15) -0.0014(12) 0.0261(18) -0.0032(16) 0.0158(15)
F3 0.0220(13) -0.0021(15) -0.0021(15) 0.0220(13) -0.0021(15) 0.0220(13)
O3 0.0220(13) -0.0021(15) -0.0021(15) 0.0220(13) -0.0021(15) 0.0220(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 c 0.2234(1) 0.2234(1) 0.2234(1) 1. 0 d
Ba1 Ba2+ 4 b 0.5 0.5 0.5 1. 0 d
Ba2 Ba2+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 24 d 0.2570(3) 0.4443(3) 0.6162(3) 0.7857 0 d
O1 O2- 24 d 0.2570(3) 0.4443(3) 0.6162(3) 0.2143 1 d
F2 F1- 24 d 0.3627(3) 0.2220(4) 0.6028(3) 0.7857 0 d
O2 O2- 24 d 0.3627(3) 0.2220(4) 0.6028(3) 0.2143 1 d
F3 F1- 8 c 0.3351(4) 0.3351(4) 0.3351(4) 0.7857 0 d
O3 O2- 8 c 0.3351(4) 0.3351(4) 0.3351(4) 0.2143 1 d
H1 H1+ 24 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ba2+ 2.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000343.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000343
loop_
_publ_author_name
'Mercier, N'
'Taulelle, F'
'Leblanc, M'
_publ_section_title
;
Growth, structure, NMR characterization of a new fluorocarbonate
Na~3~La~2~(CO~3~)~4~F
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 609
_journal_page_last 617
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Na3 La2 (C O3)4 F'
_chemical_formula_sum 'C4 F La2 Na3 O12'
_chemical_name_systematic
;
Trisodium dilanthanum tetracarbonate fluoride
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.083(1)
_cell_length_b 5.083(1)
_cell_length_c 23.034(5)
_cell_volume 515.4
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'F La2 Na3 O12'
_cod_database_code 1000343
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
La1 0.0063(1) 0.00315(5) 0. 0.0063(1) 0. 0.0063(1)
Na1 0.016(1) 0.0080(5) 0. 0.016(1) 0. 0.009(1)
Na2 0.017(1) 0.0085(5) 0. 0.017(1) 0. 0.022(2)
C1 0.011(1) 0.0055(5) 0. 0.011(1) 0. 0.005(2)
C2 0.007(1) 0.0035(5) 0. 0.007(1) 0. 0.006(2)
F1 0.024(2) 0.012(1) 0. 0.024(2) 0. 0.007(2)
O1 0.012(2) 0.0043(66) -0.002(1) 0.009(1) -0.0012(6) 0.013(1)
O2 0.010(1) 0.0025(5) -0.001(2) 0.005(1) -0.002(4) 0.017(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 f 0.3333 0.6667 0.1454(1) 1. 0 d
Na1 Na1+ 2 b 0. 0. 0.25 1. 0 d
Na2 Na1+ 4 f 0.3333 0.6667 0.5221(2) 1. 0 d
C1 C4+ 4 e 0. 0. 0.0632(2) 1. 0 d
C2 C4+ 4 f 0.3333 0.6667 0.6768(3) 1. 0 d
F1 F1- 2 c 0.3333 0.6667 0.25 1. 0 d
O1 O2- 24 l 0.096(1) 0.286(1) 0.0620(2) 0.5 0 d
O2 O2- 12 k 0.1883(3) 0.3766(6) 0.6761(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Na1+ 1.000
C4+ 4.000
F1- -1.000
O2- -2.000
|
1000344.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000344
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
On the first palladium chromate: crystal structure of
Pd(NH~3~)~4~(CrO~4~)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 681
_journal_page_last 688
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(Pd (N H3)4) (Cr O4)'
_chemical_formula_sum 'Cr H12 N4 O4 Pd'
_chemical_name_systematic 'Tetraamminepalladium chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3177(11)
_cell_length_b 7.3177(11)
_cell_length_c 15.289(3)
_cell_volume 818.7
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'H12 Cr N4 O4 Pd'
_cod_database_code 1000344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pd1 0.0144(3) 0. 0. 0.0144(3) 0. 0.0224(4)
Cr1 0.0183(5) 0. 0. 0.0183(5) 0. 0.0231(8)
O1 0.0635(29) 0. 0. 0.0278(23) 0.0069(18) 0.0378(24)
N1 0.0330(24) 0. 0. 0.0170(19) 0.0013(20) 0.0432(26)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 b 0. 0.25 0.375 1. 0 d
Cr1 Cr6+ 4 a 0. 0.75 0.125 1. 0 d
O1 O2- 16 h 0. 0.4346(6) 0.8135(3) 1. 0 d
N1 N3- 16 h 0. 0.4713(6) 0.6268(3) 1. 0 d
H1 H1+ 16 h 0. 0.435(11) 0.694(9) 1. 0 d
H2 H1+ 32 i 0.126(7) 0.419(11) 0.595(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
Cr6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000345.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000345
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba~3~V~2~O~4~F~8~:(V~4~(O,F)~20~)^8-^ tetrameric groups of octahedra
inserted in a tridimensional network of (FBa~4~) tetrahedra
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1597
_journal_page_last 1602
_journal_paper_doi 10.1002/zaac.19936190915
_journal_volume 619
_journal_year 1993
_chemical_formula_structural 'Ba3 (V2 O4 F8)'
_chemical_formula_sum 'Ba3 F8 O4 V2'
_chemical_name_systematic 'Barium tetraoxooctafluorodivanadate'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.945(4)
_cell_length_b 10.277(1)
_cell_length_c 9.673(1)
_cell_volume 988.6
_refine_ls_R_factor_all 0.033
_cod_database_code 1000345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0089(3) 0.0002(3) 0. 0.0098(2) 0. 0.0479(6)
Ba2 0.0171(3) 0.0031(3) 0. 0.0132(3) 0. 0.0105(4)
Ba3 0.0178(4) 0.0014(3) 0. 0.0144(3) 0. 0.0169(4)
V1 0.0188(7) 0.0039(6) 0.0030(7) 0.0146(6) 0.0001(7) 0.0169(9)
O1 0.0291(42) 0.0217(53) 0. 0.0514(54) 0. 0.0139(46)
F1 0.0140(36) 0.0028(31) 0. 0.0173(37) 0. 0.0168(43)
F2 0.0242(45) -0.0028(37) 0. 0.0257(44) 0. 0.0228(53)
F3 0.0153(36) -0.0028(29) 0. 0.0155(37) 0. 0.0287(51)
O2 0.0155(25) -0.003(2) -0.0033(26) 0.0115(23) 0.0002(23) 0.0201(38)
F4 0.0155(25) -0.003(2) -0.0033(26) 0.0115(23) 0.0002(23) 0.0201(38)
O3 0.0241(30) -0.0061(27) -0.0033(31) 0.0274(32) 0.0041(29) 0.0264(38)
F5 0.0241(30) -0.0061(27) -0.0033(31) 0.0274(32) 0.0041(29) 0.0264(38)
O4 0.0236(32) -0.0004(29) 0.0023(30) 0.0392(37) -0.0011(33) 0.0235(39)
F6 0.0184(25) -0.0040(21) -0.0056(25) 0.0103(22) 0.0014(24) 0.0178(32)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 f 0. 0.5 0.2537(1) 1. 0 d
Ba2 Ba2+ 4 g 0.2040(1) 0.2168(1) 0. 1. 0 d
Ba3 Ba2+ 4 g 0.6639(1) 0.3496(1) 0. 1. 0 d
V1 V5+ 8 h 0.3643(2) 0.3937(2) 0.3030(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.1358(11) 1. 0 d
F1 F1- 4 g 0.7166(8) 0.5863(8) 0.5 1. 0 d
F2 F1- 4 g 0.4615(9) 0.1413(9) 0. 1. 0 d
F3 F1- 4 g 0.1431(8) 0.4668(7) 0. 1. 0 d
O2 O2- 8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.25 0 d
F4 F1- 8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.75 0 d
O3 O2- 8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.25 0 d
F5 F1- 8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.75 0 d
O4 O2- 8 h 0.4106(6) 0.3908(8) 0.1356(8) 1. 0 d
F6 F1- 8 h 0.2608(5) 0.5580(5) 0.2755(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V5+ 5.000
O2- -2.000
F1- -1.000
|
1000346.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000346
loop_
_publ_author_name
'Lafontaine, M A'
'Greneche, J M'
'Laligant, Y'
'Ferey, G'
_publ_section_title
;
$-beta-Cu~3~Fe~4~(VO~4~)~6~: Structural study and relationships;
physical properties
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 10
_journal_paper_doi 10.1006/jssc.1994.1001
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Cu3 Fe4 (V O4)6'
_chemical_formula_sum 'Cu3 Fe4 O24 V6'
_chemical_name_systematic
;
Tricopper tetrairon(III) hexakis(vanadate) - $-beta
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 106.08(3)
_cell_angle_beta 103.72(3)
_cell_angle_gamma 102.28(2)
_cell_formula_units_Z 1
_cell_length_a 6.600(3)
_cell_length_b 8.048(4)
_cell_length_c 9.759(5)
_cell_volume 461.9
_refine_ls_R_factor_all 0.041
_cod_database_code 1000346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0261(14) 0.0075(10) 0.0226(13) 0.0120(12) 0.0110(12) 0.0383(17)
Cu2 0.0121(9) 0.0067(7) 0.0132(9) 0.0207(9) 0.0156(9) 0.0354(12)
Fe1 0.0057(9) 0.0023(7) 0.0019(8) 0.0115(10) 0.0070(9) 0.0124(11)
Fe2 0.0055(9) 0.0019(7) 0.0017(8) 0.011(1) 0.0064(9) 0.0139(11)
V1 0.004(1) 0.0009(8) 0.0012(9) 0.0094(12) 0.0036(10) 0.0090(12)
V2 0.0048(11) 0.0030(9) 0.0015(9) 0.0105(11) 0.005(1) 0.0102(12)
V3 0.0045(9) 0.0014(8) 0.0006(8) 0.0093(11) 0.0043(9) 0.0072(10)
O1 0.0059(42) 0.0019(34) -0.0033(36) 0.0132(45) 0.0047(39) 0.0115(47)
O2 0.0114(49) -0.0028(40) 0.0003(42) 0.0245(55) 0.0039(45) 0.0160(54)
O3 0.0110(49) 0.0043(37) 0.0063(43) 0.0111(49) 0.0035(44) 0.0269(60)
O4 0.0088(48) 0.0069(39) 0.0060(41) 0.0255(54) 0.0036(44) 0.0127(51)
O5 0.0102(49) 0.0120(43) 0.0103(45) 0.0303(57) 0.015(5) 0.0284(61)
O6 0.0101(47) 0.0028(34) 0.0047(43) 0.010(5) 0.0037(37) 0.0220(56)
O7 0.0114(48) 0.0047(40) 0.0152(45) 0.0291(55) 0.0219(49) 0.0306(61)
O8 0.0101(45) 0.0049(36) 0.0017(38) 0.0166(48) 0.006(4) 0.0117(48)
O9 0.0089(48) 0.0066(40) 0.0104(44) 0.0286(56) 0.0146(47) 0.0180(57)
O10 0.0152(50) 0.0079(39) 0.0015(42) 0.0181(50) 0.0015(43) 0.0187(54)
O11 0.0169(54) 0.0029(45) 0.0159(51) 0.0373(63) 0.0172(55) 0.0408(70)
O12 0.0158(51) -0.0027(41) 0.0060(44) 0.0256(55) 0.0103(44) 0.0162(52)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 g 0. 0.5 0.5 1. 0 d
Cu2 Cu2+ 2 i 0.7226(3) 0.7085(2) 0.2093(2) 1. 0 d
Fe1 Fe3+ 2 i 0.3805(3) 0.9487(3) 0.6078(2) 1. 0 d
Fe2 Fe3+ 2 i 0.0410(3) 0.2035(3) 0.0091(2) 1. 0 d
V1 V5+ 2 i 0.8917(3) 0.8998(3) 0.6644(3) 1. 0 d
V2 V5+ 2 i 0.2208(3) 0.6546(2) 0.2699(3) 1. 0 d
V3 V5+ 2 i 0.5903(3) 0.2681(2) 0.1236(2) 1. 0 d
O1 O2- 2 i 0.0778(13) 0.0591(11) 0.1444(10) 1. 0 d
O2 O2- 2 i 0.5611(14) 0.1363(12) 0.2296(10) 1. 0 d
O3 O2- 2 i 0.1765(14) 0.4381(11) 0.1833(10) 1. 0 d
O4 O2- 2 i 0.9960(14) 0.2843(12) 0.8319(10) 1. 0 d
O5 O2- 2 i 0.2396(14) 0.7842(13) 0.9721(11) 1. 0 d
O6 O2- 2 i 0.8715(14) 0.9775(11) 0.3506(11) 1. 0 d
O7 O2- 2 i 0.5267(14) 0.2340(12) 0.7345(11) 1. 0 d
O8 O2- 2 i 0.3417(14) 0.2373(11) 0.9889(10) 1. 0 d
O9 O2- 2 i 0.3314(14) 0.0362(12) 0.4267(10) 1. 0 d
O10 O2- 2 i 0.2077(14) 0.6913(11) 0.4518(10) 1. 0 d
O11 O2- 2 i 0.6996(15) 0.4854(13) 0.2432(12) 1. 0 d
O12 O2- 2 i 0.1301(14) 0.3131(12) 0.4202(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
V5+ 5.000
O2- -2.000
|
1000347.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000347
loop_
_publ_author_name
'Lacorre, Ph'
_publ_section_title
;
Passage from T-type to T'-type arrangement by reducing R~4~Ni~3~O~10~
to R~4~Ni~3~O~8~ (R=La, Pr, Nd)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 495
_journal_page_last 500
_journal_paper_doi 10.1016/0022-4596(92)90061-Y
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'Nd4 Ni3 O8'
_chemical_formula_sum 'Nd4 Ni3 O8'
_chemical_name_systematic 'Neodymium nickel oxide (4/3/8)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.9171(1)
_cell_length_b 3.9171(1)
_cell_length_c 25.307(1)
_cell_volume 388.3
_refine_ls_R_factor_all 0.027
_cod_database_code 1000347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 e 0. 0. 0.4339(1) 1. 0 d
Nd2 Nd3+ 4 e 0. 0. 0.2984(1) 1. 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
Ni2 Ni1+ 4 e 0. 0. 0.1248(2) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.1250(4) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni1+ 1.333
O2- -2.000
|
1000348.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000348
loop_
_publ_author_name
'Ferey, G'
'Leblanc, M'
'Mercier, A - M'
_publ_section_title
;
A new refinement of the crystal structure of MnAlF~5~: new structural
correlations with MnCrF~5~ and Cr~2~F~5~ using orthogonal subcell
twinning
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 9
_journal_page_last 19
_journal_paper_doi 10.1006/jssc.1993.1003
_journal_volume 102
_journal_year 1993
_chemical_formula_structural 'Mn Al F5'
_chemical_formula_sum 'Al F5 Mn'
_chemical_name_systematic 'Manganese aluminium fluoride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.5837(4)
_cell_length_b 9.854(1)
_cell_length_c 9.537(1)
_cell_volume 336.8
_exptl_crystal_density_meas 3.52
_refine_ls_R_factor_all 0.023
_cod_database_code 1000348
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn1 0.0072(1) 0. 0. 0.0084(1) 0.0041(1) 0.0106(1)
Al1 0.0040(2) 0. 0. 0.0049(2) 0. 0.0060(2)
F1 0.0254(6) 0. 0. 0.0134(5) 0.0107(4) 0.0191(5)
F2 0.0144(4) 0. 0. 0.0121(4) -0.0049(3) 0.0094(3)
F3 0.0039(5) 0. 0. 0.0230(8) 0. 0.0315(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 b 0.5 0. 0. 1. 0 d
Al1 Al3+ 4 c 0. 0.2059(1) 0.25 1. 0 d
F1 F1- 8 f 0. 0.3296(1) 0.1176(1) 1. 0 d
F2 F1- 8 f 0. 0.0731(1) 0.1156(1) 1. 0 d
F3 F1- 4 c 0. 0.6923(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000349.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000349
loop_
_publ_author_name
'Ferey, G'
'Loiseau, T'
'Lacorre, P'
'Taulelle, F'
_publ_section_title
;
Oxyfluorinated microporous compounds. I. Crystal structure of
(NH~4~)~0.93~(H~3~O)~0.07~GaPO~4~(OH)~0.5~ F~0.5~: reexamination of the
structure of AlPO~4~-CJ2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 179
_journal_page_last 190
_journal_paper_doi 10.1006/jssc.1993.1206
_journal_volume 105
_journal_year 1993
_chemical_formula_structural
;
(N H4)0.93 (H3 O)0.07 Ga (P O4) (O H)0.5 F0.5
;
_chemical_formula_sum 'F0.5 Ga H4.43 N0.93 O4.57 P'
_chemical_name_systematic
;
Ammonium oxonium gallium phosphate hydroxide fluoride *
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.593(2)
_cell_length_b 9.742(2)
_cell_length_c 9.981(2)
_cell_volume 932.8
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'H4.43 F.5 Ga N.93 O4.57 P'
_cod_database_code 1000349
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0049(2) 0.0010(1) -0.0005(2) 0.0057(2) -0.0006(1) 0.0068(2)
P2 0.0056(2) -0.0004(1) -0.0003(1) 0.0061(2) -0.0007(2) 0.0055(2)
Ga1 0.0054(1) .0000(1) -0.0001(1) 0.0057(1) 0.0005(1) 0.0060(1)
Ga2 0.0059(1) 0.0009(1) .0000(1) 0.0067(1) -0.0003(1) 0.0067(1)
O1 0.0168(7) 0.0009(5) 0.0041(5) 0.0066(5) 0.0012(5) 0.0103(6)
O2 0.0074(6) 0.0026(6) -0.0019(4) 0.0225(7) -0.0033(6) 0.0088(6)
O3 0.0103(6) 0.0019(5) 0.0003(4) 0.0140(6) 0.0018(5) 0.0061(5)
O4 0.0238(9) 0.0069(7) -0.0092(6) 0.0177(8) -0.0038(6) 0.0107(6)
O5 0.0138(6) -0.0043(5) 0.0008(5) 0.0097(6) 0.0006(5) 0.0096(6)
O6 0.0165(7) 0.0038(5) 0.0034(5) 0.0082(5) 0.0025(5) 0.0089(6)
O7 0.0138(7) 0.0036(5) 0.0052(6) 0.0093(6) -0.0028(5) 0.0165(7)
O8 0.0047(5) 0.0011(5) 0.0007(6) 0.0094(6) 0.0018(7) 0.0313(10)
O9 0.0089(5) 0.0024(5) -0.0004(4) 0.0101(6) -0.0010(4) 0.0073(5)
N1 0.0172(9) -0.0001(8) 0.0032(9) 0.0219(10) 0.0050(9) 0.0267(12)
N2 0.0377(15) 0.0176(12) .000(1) 0.0287(12) -0.0030(9) 0.0160(9)
O10 0.0377(15) 0.0176(12) .000(1) 0.0287(12) -0.0030(9) 0.0160(9)
F1 0.0176(7) -0.0037(5) 0.0012(7) 0.0102(5) 0.0023(6) 0.0264(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 a 0.4207(1) 0.2030(1) 0.3597(1) 1. 0 d
P2 P5+ 4 a 0.9239(1) 0.9823(1) 0.3628(1) 1. 0 d
Ga1 Ga3+ 4 a 0.6011(1) 0.2409(1) 0.6416(1) 1. 0 d
Ga2 Ga3+ 4 a 0.6531(1) 0.0194(1) 0.1779(1) 1. 0 d
O1 O2- 4 a 0.4311(2) 0.3374(2) 0.2822(2) 1. 0 d
O2 O2- 4 a 0.7687(2) 0.0168(2) 0.3417(2) 1. 0 d
O3 O2- 4 a 0.5422(2) 0.0281(2) 0.0121(2) 1. 0 d
O4 O2- 4 a 0.4709(2) 0.2194(2) 0.5044(2) 1. 0 d
O5 O2- 4 a 0.0177(2) 0.0886(2) 0.2934(2) 1. 0 d
O6 O2- 4 a 0.5431(2) 0.1599(2) 0.8005(2) 1. 0 d
O7 O2- 4 a 0.4979(2) 0.0888(2) 0.2870(2) 1. 0 d
O8 O2- 4 a 0.2670(2) 0.1561(2) 0.3720(2) 1. 0 d
O9 O2- 4 a 0.6918(2) 0.0721(2) 0.5881(2) 1. 1 d
N1 N3- 4 a 0.2419(3) 0.0901(3) 0.6873(3) 1. 4 d
N2 N3- 4 a 0.4745(3) 0.3393(3) 0.0047(3) 0.86 4 d
O10 O2- 4 a 0.4745(3) 0.3393(3) 0.0047(3) 0.14 3 d
F1 F1- 4 a 0.7167(2) 0.1995(2) 0.1365(2) 1. 0 d
H1 H1+ 4 a 0.289(4) 0.026(3) 0.715(4) 1. 0 d
H2 H1+ 4 a 0.255(5) 0.159(3) 0.736(4) 1. 0 d
H3 H1+ 4 a 0.159(2) 0.072(4) 0.682(5) 1. 0 d
H4 H1+ 4 a 0.272(5) 0.112(4) 0.610(2) 1. 0 d
H5 H1+ 4 a 0.534(4) 0.281(4) 0.975(4) 0.965 0 d
H6 H1+ 4 a 0.400(3) 0.330(5) 0.958(4) 0.965 0 d
H7 H1+ 4 a 0.456(4) 0.320(4) 0.085(2) 0.965 0 d
H8 H1+ 4 a 0.504(4) 0.419(2) 0.996(4) 0.965 0 d
H9 H1+ 4 a 0.699(3) 0.069(3) 0.504(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Ga3+ 3.000
O2- -2.000
N3- -3.000
F1- -1.000
H1+ 1.000
|
1000350.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000350
loop_
_publ_author_name
'Ferey, G'
'Loiseau, T'
'Lacorre, P'
'Taulelle, F'
_publ_section_title
;
Oxyfluorinated microporous compounds. I. Crystal structure of
(NH~4~)~0.93~(H~3~O)~0.07~GaPO~4~(OH)~0.5~ F~0.5~: reexamination of the
structure of AlPO~4~-CJ2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 179
_journal_page_last 190
_journal_paper_doi 10.1006/jssc.1993.1206
_journal_volume 105
_journal_year 1993
_chemical_formula_structural
;
(N H4)0.88 (H3 O)0.12 Al (P O4) (O H)0.325 F0.675
;
_chemical_formula_sum 'Al F0.675 H4.205 N0.88 O4.445 P'
_chemical_name_systematic
;
Ammonium oxonium alumimium phosphate hydroxide fluoride *
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.416(8)
_cell_length_b 9.563(5)
_cell_length_c 9.933(4)
_cell_volume 894.4
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H4.205 Al F.675 N.88 O4.445 P'
_cod_database_code 1000350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0046(1) 0.0007(1) -0.0006(1) 0.0053(1) -0.0006(1) 0.0055(1)
P2 0.0065(1) -0.0005(1) -0.0004(1) 0.0056(1) -0.0006(2) 0.0049(1)
Al1 0.0051(1) -0.0001(1) -0.0003(1) 0.0060(1) 0.0005(1) 0.0051(1)
Al2 0.0062(1) 0.0005(1) 0.0001(1) 0.0060(1) -0.0002(1) 0.0061(1)
O1 0.0120(3) 0.0007(2) 0.0021(3) 0.0070(3) 0.0009(2) 0.0103(3)
O2 0.0081(3) 0.0022(3) -0.0011(2) 0.0167(4) -0.0021(3) 0.0084(3)
O3 0.0110(3) 0.0014(3) 0.0003(2) 0.0127(3) 0.0006(2) 0.0061(3)
O4 0.0176(4) 0.0025(3) -0.0073(3) 0.0165(4) -0.0019(3) 0.0103(3)
O5 0.0128(3) -0.0042(3) 0.0002(3) 0.0096(3) 0.0002(2) 0.0105(3)
O6 0.0145(4) 0.0020(3) 0.0026(3) 0.0080(3) 0.0025(2) 0.0089(3)
O7 0.0110(3) 0.0024(3) 0.0036(3) 0.0099(3) -0.0034(3) 0.0137(3)
O8 0.0064(3) 0.0001(2) 0.0007(3) 0.0091(3) 0.0019(3) 0.0203(5)
O9 0.0112(6) 0.0030(4) 0.0017(5) 0.0104(6) -0.0004(4) 0.0110(6)
F1 0.0112(6) 0.0030(4) 0.0017(5) 0.0104(6) -0.0004(4) 0.0110(6)
N1 0.0144(5) -0.0003(4) 0.0020(5) 0.0185(6) 0.0023(5) 0.0213(6)
N2 0.0319(9) 0.0128(7) -0.0012(6) 0.0280(8) -0.0015(5) 0.0137(5)
O10 0.0319(9) 0.0128(7) -0.0012(6) 0.0280(8) -0.0015(5) 0.0137(5)
F2 0.0149(3) -0.0028(3) 0.0010(3) 0.0088(3) 0.0010(3) 0.0185(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 a 0.4231(1) 0.2081(1) 0.3581(1) 1. 0 d
P2 P5+ 4 a 0.9184(1) 0.9853(1) 0.3619(1) 1. 0 d
Al1 Al3+ 4 a 0.6020(1) 0.2373(1) 0.6401(1) 1. 0 d
Al2 Al3+ 4 a 0.6522(1) 0.0250(1) 0.1771(1) 1. 0 d
O1 O2- 4 a 0.4319(1) 0.3481(1) 0.2855(1) 1. 0 d
O2 O2- 4 a 0.7619(1) 0.0212(1) 0.3374(1) 1. 0 d
O3 O2- 4 a 0.5520(1) 0.0317(1) 0.0119(1) 1. 0 d
O4 O2- 4 a 0.4885(1) 0.2161(1) 0.4989(1) 1. 0 d
O5 O2- 4 a 0.0176(1) 0.0958(1) 0.3006(1) 1. 0 d
O6 O2- 4 a 0.5461(1) 0.1562(1) 0.7937(1) 1. 0 d
O7 O2- 4 a 0.4942(1) 0.0953(1) 0.2738(1) 1. 0 d
O8 O2- 4 a 0.2660(1) 0.1649(1) 0.3785(1) 1. 0 d
O9 O2- 4 a 0.6946(1) 0.0694(1) 0.5943(1) 0.65(2) 1 d
F1 F1- 4 a 0.6946(1) 0.0694(1) 0.5943(1) 0.35(2) 0 d
N1 N3- 4 a 0.2442(2) 0.0860(2) 0.6856(2) 1. 4 d
N2 N3- 4 a 0.4725(2) 0.3377(2) 0.0061(2) 0.76 4 d
O10 O2- 4 a 0.4725(2) 0.3377(2) 0.0061(2) 0.24 3 d
F2 F1- 4 a 0.7185(1) 0.1976(1) 0.1366(1) 1. 0 d
H1 H1+ 4 a 0.305(3) 0.032(3) 0.716(3) 1. 0 d
H2 H1+ 4 a 0.243(4) 0.159(2) 0.730(3) 1. 0 d
H3 H1+ 4 a 0.263(4) 0.104(3) 0.606(2) 1. 0 d
H4 H1+ 4 a 0.16627(2) 0.046(3) 0.690(3) 1. 0 d
H5 H1+ 4 a 0.447(4) 0.376(3) 0.066(2) 0.94 0 d
H6 H1+ 4 a 0.526(3) 0.283(3) 0.028(3) 0.94 0 d
H7 H1+ 4 a 0.506(3) 0.385(3) 0.955(3) 0.94 0 d
H8 H1+ 4 a 0.411(3) 0.300(3) 0.973(3) 0.94 0 d
H9 H1+ 4 a 0.706(5) 0.074(5) 0.497(5) 0.65 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Al3+ 3.000
O2- -2.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1000351.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000351
loop_
_publ_author_name
'Loiseau, Th'
'Lacorre, Ph'
'Calage, Y'
'Greneche, J M'
'Ferey, G'
_publ_section_title
;
Crystal structure and magnetic study of a new iron(III) phosphate,
Fe~1.21~PO~4~X (X=F, OH, H~2~O), isostructural with 3MgSO~4~ .
Mg(OH)~2~ . H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 417
_journal_page_last 427
_journal_paper_doi 10.1006/jssc.1993.1234
_journal_volume 105
_journal_year 1993
_chemical_formula_structural 'Fe1.21 (P O4) (F0.45 (O H)0.18 (H2 O)0.37)'
_chemical_formula_sum 'F0.45 Fe1.21 H0.92 O4.55 P'
_chemical_name_systematic
;
Iron phosphate fluoride hydroxide hydrate (1.2/1/0.5/0.2/0.4)
;
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.184(1)
_cell_length_b 5.184(1)
_cell_length_c 13.040(5)
_cell_volume 350.4
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'H.92 F.45 Fe1.21 O4.55 P'
_cod_database_code 1000351
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Fe1 0.0107(4) 0. 0. 0.0112(18) -0.0002(10) 0.0122(4)
P1 0.0104(4) 0. 0. 0.0104(4) 0. 0.0118(4)
O1 0.0247(10) 0. 0. 0.0273(11) 0.0172(10) 0.0322(10)
F1 0.0197(11) 0. 0. 0.0197(11) 0. 0.0168(13)
O2 0.0197(11) 0. 0. 0.0197(11) 0. 0.0168(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 16 h 0. 0.0330(6) 0.4988(4) 0.303(1) 0 d
P1 P5+ 4 a 0. 0.75 0.125 1. 0 d
O1 O2- 16 h 0. 0.5058(4) 0.1912(1) 1. 0 d
F1 F1- 4 b 0. 0.25 0.375 0.45 0 d
O2 O2- 4 b 0. 0.25 0.375 0.55 0 d
H1 H1+ 32 i -1. -1. -1. 0.115 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1000352.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000352
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Fourquet, J L'
_publ_section_title
;
Ba~3~Nb~2~O~2~F~12~.2H~2~O: Synthesis and crystal structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 92
_journal_page_last 99
_journal_paper_doi 10.1006/jssc.1993.1196
_journal_volume 105
_journal_year 1993
_chemical_formula_structural 'Ba3 Nb2 O2 F12 (H2 O)2'
_chemical_formula_sum 'Ba3 F12 H4 Nb2 O4'
_chemical_name_systematic
;
Tribarium diniobium dioxide dodecafluoride dihydrate
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 22.633(3)
_cell_length_b 7.804(1)
_cell_length_c 7.748(1)
_cell_volume 1368.5
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'H4 Ba3 F12 Nb2 O4'
_cod_database_code 1000352
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0137(2) 0. 0. 0.0188(2) -0.0018(2) 0.0112(2)
Ba2 0.0119(1) 0.0010(1) 0.0001(1) 0.0120(1) 0.0002(2) 0.0100(1)
Nb1 0.0143(2) -0.0101(2) -0.0001(2) 0.0240(2) 0.0004(3) 0.0096(2)
F1 0.0147(17) -0.0074(16) -0.0023(14) 0.0211(21) -0.0019(16) 0.0106(17)
F2 0.0149(17) -0.0038(16) 0.0022(15) 0.0227(20) -0.0021(14) 0.0158(20)
F3 0.0151(15) -0.0105(13) -0.0004(16) 0.0284(19) -0.0021(27) 0.0182(16)
F4 0.0215(20) -0.0104(19) -0.0014(15) 0.0309(24) -0.0040(14) 0.0094(18)
F5 0.0147(16) -0.0035(15) 0.0009(15) 0.0170(19) 0.0003(15) 0.0127(18)
F6 0.0205(16) 0.0058(13) 0.0006(22) 0.0175(16) 0.0022(20) 0.0317(21)
O1 0.0210(18) 0.0019(13) -0.0011(24) 0.0084(15) 0.0013(23) 0.0244(21)
O2 0.0888(88) 0. 0. 0.0202(39) 0.0044(33) 0.0218(43)
O3 0.0318(40) 0. 0. 0.0256(40) 0.0039(39) 0.0410(59)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0.1050(1) 0. 1. 0 d
Ba2 Ba2+ 8 b 0.1951(1) 0.3097(1) 0.7887(1) 1. 0 d
Nb1 Nb5+ 8 b 0.8600(1) 0.7676(1) 0.7907(1) 1. 0 d
F1 F1- 8 b 0.2970(2) 0.1532(6) 0.6368(6) 1. 0 d
F2 F1- 8 b 0.3867(2) 0.2905(7) 0.5405(6) 1. 0 d
F3 F1- 8 b 0.4362(2) 0.3993(5) 0.7915(6) 1. 0 d
F4 F1- 8 b 0.3830(2) 0.2971(7) 0.0373(5) 1. 0 d
F5 F1- 8 b 0.2950(2) 0.1550(6) 0.9390(6) 1. 0 d
F6 F1- 8 b 0.3964(2) 0.0398(5) 0.7947(8) 1. 0 d
O1 O2- 8 b 0.3120(2) 0.4595(5) 0.7848(10) 1. 0 d
O2 O2- 4 a 0.5 0.7197(12) 0.6630(13) 1. 2 d
O3 O2- 4 a 0.5 0.0350(11) 0.4777(15) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000353.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000353
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba~5~Nb~3~O~3~F~18~(HF~2~): synthesis and crystal structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 211
_journal_page_last 217
_journal_paper_doi 10.1006/jssc.1993.1340
_journal_volume 107
_journal_year 1993
_chemical_formula_structural 'Ba5 (Nb O F6)3 (H F2)'
_chemical_formula_sum 'Ba5 F20 H Nb3 O3'
_chemical_name_systematic
;
Barium tris(oxohexafluoroniobate) hydrogendifluoride
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 11.935(1)
_cell_length_b 11.935(1)
_cell_length_c 7.852(1)
_cell_volume 968.6
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H Ba5 F20 Nb3 O3'
_cod_database_code 1000353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0226(3) 0.0113(1) 0. 0.0226(3) 0. 0.0082(3)
Ba2 0.0099(2) 0.0050(1) 0. 0.0099(2) 0. 0.0151(4)
Ba3 0.0123(2) 0.0068(2) 0. 0.0128(2) 0. 0.0109(2)
Nb1 0.0135(3) 0.0031(2) 0. 0.0096(3) 0. 0.0110(3)
F1 0.0170(15) 0.0050(12) 0.0041(13) 0.0124(14) 0.0004(13) 0.0140(16)
F2 0.0155(22) 0.0053(20) 0. 0.0142(23) 0. 0.0233(27)
F3 0.0196(16) 0.0070(13) 0.0019(14) 0.0175(16) 0.0020(13) 0.0126(16)
O1 0.0306(31) -0.0071(21) 0. 0.0102(23) 0. 0.0219(29)
F4 0.0306(31) -0.0071(21) 0. 0.0102(23) 0. 0.0219(29)
O2 0.0206(30) 0.0056(23) 0. 0.0049(23) 0. 0.0366(38)
F5 0.0206(30) 0.0056(23) 0. 0.0049(23) 0. 0.0366(38)
F6 0.0242(22) 0.0121(11) 0. 0.0242(22) 0. 0.0110(33)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0. 1. 0 d
Ba2 Ba2+ 2 c 0.3333 0.6667 0.25 1. 0 d
Ba3 Ba2+ 6 h 0.6401(1) 0.5605(1) 0.25 1. 0 d
Nb1 Nb5+ 6 h 0.2819(1) 0.3285(1) 0.25 1. 0 d
F1 F1- 12 i 0.3921(3) 0.4901(3) 0.0989(5) 1. 0 d
F2 F1- 6 h 0.2434(5) 0.8359(5) 0.25 1. 0 d
F3 F1- 12 i 0.2261(4) 0.2776(3) 0.4900(5) 1. 0 d
O1 O2- 6 h 0.1411(6) 0.1413(5) 0.25 0.5 0 d
F4 F1- 6 h 0.1411(6) 0.1413(5) 0.25 0.5 0 d
O2 O2- 6 h 0.7015(6) 0.1152(6) 0.25 0.5 0 d
F5 F1- 6 h 0.7015(6) 0.1152(6) 0.25 0.5 0 d
F6 F1- 4 f 0.3333 0.6667 0.8907(10) 1. 0 d
H1 H1+ 12 i -1. -1. -1. 0.1667 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000354.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000354
loop_
_publ_author_name
'Permer, L'
'Laligant, Y'
'Ferey, G'
'Calage, Y'
_publ_section_title
;
Crystal structure, magnetic, and Moessbauer studies of
Cu~6~Fe~0.9~V~6~O~19~: a compound with relaxation
effect
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 539
_journal_page_last 546
_journal_paper_doi 10.1006/jssc.1993.1379
_journal_volume 107
_journal_year 1993
_chemical_formula_structural 'Cu6 Fe0.9 V6 O19'
_chemical_formula_sum 'Cu6 Fe0.9 O19 V6'
_chemical_name_systematic 'Copper iron vanadium oxide (6/0.9/6/19)'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 12.9399(8)
_cell_length_b 12.9399(8)
_cell_length_c 7.1275(3)
_cell_volume 1033.5
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_original_formula_sum 'Cu6 Fe.9 O19 V6'
_cod_database_code 1000354
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0164(2) 0.0109(2) -0.0005(1) 0.0152(2) .0000(1) 0.0189(2)
Fe1 0.0111(3) 0.0055(1) 0. 0.0111(3) 0. 0.0078(3)
V1 0.0072(2) 0.0043(1) 0.0004(1) 0.0091(2) 0.0001(1) 0.0082(2)
O1 0.0091(7) 0.0068(6) 0.0022(6) 0.0106(7) 0.0018(6) 0.0101(7)
O2 0.0083(7) 0.0040(6) .0000(6) 0.0096(7) -0.0002(5) 0.0096(7)
O3 0.0079(10) 0.0040(5) 0. 0.007(1) 0. 0.0081(15)
O4 0.0111(8) 0.0080(7) 0.0015(6) 0.0157(8) -0.0005(6) 0.0091(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 18 f 0.0419 0.7627 0.0997(1) 1. 0 d
Fe1 Fe3+ 3 a 0. 0. 0. 0.90(1) 0 d
V1 V4+ 18 f 0.1552 0.0204 0.3292(1) 1. 0 d
O1 O2- 18 f 0.4801(2) 0.5768(2) 0.1699(3) 1. 0 d
O2 O2- 18 f 0.4566(2) 0.6837(2) 0.4823(3) 1. 0 d
O3 O2- 3 b 0. 0. 0.5 1. 0 d
O4 O2- 18 f 0.5980(2) 0.7009(2) 0.8546(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
V4+ 3.880
O2- -2.000
|
1000355.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000355
loop_
_publ_author_name
'Maisonneuve, V'
'Cajipe, V B'
'Payen, C'
_publ_section_title
;
Low-temperature neutron powder diffraction study of CuCrP~2~S~6~:
observation of an ordered, antipolar copper sublattice
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 758
_journal_page_last 760
_journal_paper_doi 10.1021/cm00030a006
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Cu Cr (P2 S6)'
_chemical_formula_sum 'Cr Cu P2 S6'
_chemical_name_systematic
;
Copper(I) chromium hexathio-duo-diphosphate(IV)
;
_space_group_IT_number 7
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 7
_symmetry_space_group_name_Hall 'P -2yc'
_symmetry_space_group_name_H-M 'P 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.78(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.935(6)
_cell_length_b 10.282(2)
_cell_length_c 13.368(13)
_cell_volume 781.0
_refine_ls_R_factor_all 0.067
_cod_database_code 1000355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 2 a 0.071(9) .000(3) 0.355(4) 1. 0 d
Cu2 Cu1+ 2 a 0.441(9) 0.496(3) 0.148(4) 1. 0 d
Cr1 Cr3+ 2 a 0. 0.332(5) 0.25 1. 0 d
Cr2 Cr3+ 2 a 0.527(6) 0.830(5) 0.246(3) 1. 0 d
P1 P4+ 2 a 0.079(9) 0.337(4) 0.827(4) 1. 0 d
P2 P4+ 2 a 0.545(9) 0.838(3) 0.817(4) 1. 0 d
P3 P4+ 2 a 0.954(9) 0.668(3) 0.154(4) 1. 0 d
P4 P4+ 2 a 0.457(8) 0.837(4) 0.645(4) 1. 0 d
S1 S2- 2 a 0.725(11) 0.996(4) 0.371(5) 1. 0 d
S2 S2- 2 a 0.247(8) 0.491(4) 0.368(5) 1. 0 d
S3 S2- 2 a 0.29(1) 0.011(3) 0.625(6) 1. 0 d
S4 S2- 2 a 0.802(10) 0.491(3) 0.118(4) 1. 0 d
S5 S2- 2 a 0.288(13) 0.176(7) 0.867(6) 1. 0 d
S6 S2- 2 a 0.757(11) 0.682(6) 0.869(5) 1. 0 d
S7 S2- 2 a 0.739(11) 0.826(5) 0.115(5) 1. 0 d
S8 S2- 2 a 0.230(15) 0.684(6) 0.626(6) 1. 0 d
S9 S2- 2 a 0.261(12) 0.183(8) 0.372(5) 1. 0 d
S10 S2- 2 a 0.768(9) 0.668(6) 0.362(6) 1. 0 d
S11 S2- 2 a 0.786(8) 0.832(6) 0.627(5) 1. 0 d
S12 S2- 2 a 0.263(11) 0.688(7) 0.119(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Cr3+ 3.000
P4+ 4.000
S2- -2.000
|
1000356.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000356
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Crystal structure of the first palladium ammine molybdate:
Pd(NH~3~)~4~(MoO~4~)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1017
_journal_page_last 1023
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(Pd (N H3)4) (Mo O4)'
_chemical_formula_sum 'H12 Mo N4 O4 Pd'
_chemical_name_systematic 'Tetraamminepalladium molybdate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.4618(4)
_cell_length_b 7.4618(4)
_cell_length_c 15.5565(10)
_cell_volume 866.2
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1000356
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pd1 0.0136(3) 0. 0. 0.0136(3) 0. 0.0169(6)
Mo1 0.0184(4) 0. 0. 0.0184(4) 0. 0.0222(7)
O1 0.0576(40) 0. 0. 0.0187(24) 0.0045(23) 0.0358(25)
N1 0.0278(24) 0. 0. 0.0178(23) -0.0118(40) 0.0372(24)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 b 0. 0.25 0.375 1. 0 d
Mo1 Mo6+ 4 a 0. 0.75 0.125 1. 0 d
O1 O2- 16 h 0. 0.4340(7) 0.8108(4) 1. 0 d
N1 N3- 16 h 0. 0.4769(7) 0.6257(6) 1. 0 d
H1 H1+ 16 h 0. 0.366(9) 0.670(5) 1. 0 d
H2 H1+ 32 i 0.137(3) 0.447(9) 0.609(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
Mo6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000357.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000357.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000357
loop_
_publ_author_name
'Hervieu, M'
'Van Tendeloo, G'
'Maignan, A'
'Michel, C'
'Goutenoire, F'
'Raveau, B'
_publ_section_title
;
New 1212-type superconductors with a T~c~ up to 85K in the system Hg-Pr-
Sr-Ca-Cu-O
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 264
_journal_page_last 272
_journal_paper_doi 10.1016/0921-4534(93)90070-7
_journal_volume 216
_journal_year 1993
_chemical_formula_structural '(Hg0.4 Pr0.6) Sr2 (Ca0.5 Pr0.5) Cu2 O7'
_chemical_formula_sum 'Ca0.5 Cu2 Hg0.4 O7 Pr1.1 Sr2'
_chemical_name_systematic
;
Mercury praseodymium strontium calcium copper oxide (0.4/1.1/2/0.5/2/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8463(4)
_cell_length_b 3.8018(4)
_cell_length_c 12.154(1)
_cell_volume 177.7
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Ca.5 Cu2 Hg.4 O7 Pr1.1 Sr2'
_cod_database_code 1000357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.4 0 d
Pr1 Pr3+ 1 a 0. 0. 0. 0.6 0 d
Sr1 Sr2+ 2 t 0.5 0.5 0.2126(5) 1. 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.5 0 d
Pr2 Pr3+ 1 h 0.5 0.5 0.5 0.5 0 d
Cu1 Cu2+ 2 q 0. 0. 0.3573(6) 1. 0 d
O1 O2- 2 q 0. 0. 0.173(3) 1. 0 d
O2 O2- 2 r 0. 0.5 0.372(2) 1. 0 d
O3 O2- 2 s 0.5 0. 0.372(2) 1. 0 d
O4 O2- 1 f 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Pr3+ 3.000
Sr2+ 2.000
Ca2+ 2.000
Cu2+ 2.450
O2- -2.000
|
1000358.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000358.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000358
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Crystal structure of a new acentric oxide fluoride of V^IV^: BaVOF~4~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 309
_journal_page_last 312
_journal_paper_doi 10.1002/zaac.19946200216
_journal_volume 620
_journal_year 1993
_chemical_formula_structural 'Ba (V O F4)'
_chemical_formula_sum 'Ba F4 O V'
_chemical_name_systematic 'Barium oxotetrafluorovanadate(IV)'
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 7.920(1)
_cell_length_b 27.60799(200)
_cell_length_c 7.375(1)
_cell_volume 1612.6
_refine_ls_R_factor_all 0.026
_cod_database_code 1000358
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0129(1) 0.0002(1) 0.0001(1) 0.0113(1) -0.0019(1) 0.0118(1)
V1 0.0101(3) -0.0007(2) 0.0003(4) 0.0085(3) -0.0009(5) 0.0093(3)
F1 0.0167(14) -0.0033(12) 0.0011(10) 0.0144(13) 0.0037(10) 0.0126(13)
F2 0.0304(19) 0.0068(14) 0.0047(14) 0.0133(15) -0.0020(12) 0.0163(15)
F3 0.0159(15) -0.0027(13) 0.0024(12) 0.0221(16) 0.0080(14) 0.0183(16)
F4 0.0114(13) -0.0004(11) 0.0004(12) 0.0159(15) -0.0068(12) 0.0198(15)
O1 0.0120(15) -0.0016(13) 0.0006(14) 0.0144(17) 0.0044(14) 0.025(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 16 b 0.7724(1) 0.9451(1) 0. 1. 0 d
V1 V4+ 16 b 0.0047(1) 0.3274(1) 0.7485(2) 1. 0 d
F1 F1- 16 b 0.4057(4) 0.1370(1) 0.9499(4) 1. 0 d
F2 F1- 16 b 0.1659(5) -0.0314(1) 0.1690(5) 1. 0 d
F3 F1- 16 b 0.6516(5) 0.2023(1) 0.5809(5) 1. 0 d
F4 F1- 16 b 0.4708(4) 0.1195(1) 0.5690(5) 1. 0 d
O1 O2- 16 b 0.4183(5) -0.0460(1) 0.9382(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
F1- -1.000
O2- -2.000
|
1000359.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000359
loop_
_publ_author_name
'Loiseau, Th'
'Calage, Y'
'Lacorre, P'
'Ferey, G'
_publ_section_title
;
NH~4~FePO~4~F: structural study and magnetic properties
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 390
_journal_page_last 396
_journal_paper_doi 10.1006/jssc.1994.1244
_journal_volume 111
_journal_year 1994
_chemical_formula_structural '(N H4) Fe (P O4) F'
_chemical_formula_sum 'F Fe H4 N O4 P'
_chemical_name_systematic 'Ammonium iron(III) phosphate fluoride'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.993(3)
_cell_length_b 6.468(1)
_cell_length_c 10.640(3)
_cell_volume 894.2
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H4 F Fe N O4 P'
_cod_database_code 1000359
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 a 0.3868(1) 0.4911(2) 0.0007(3) 1. 0 d
Fe2 Fe3+ 4 a 0.2471(1) 0.253 0.2508 1. 0 d
P1 P5+ 4 a 0.5015(2) 0.3289(1) 0.2498(3) 1. 0 d
P2 P5+ 4 a 0.1841(1) 0.4994(3) 0.5035(4) 1. 0 d
F1 F1- 4 a 0.2748(4) 0.4717(8) 0.1298(5) 1. 0 d
F2 F1- 4 a 0.2279(4) 0.0327(9) 0.3801(5) 1. 0 d
O1 O2- 4 a 0.4867(5) 0.4729(11) 0.1355(5) 1. 0 d
O2 O2- 4 a 0.5168(5) 0.4686(11) 0.3659(5) 1. 0 d
O3 O2- 4 a 0.4037(3) 0.2024(7) 0.2694(6) 1. 0 d
O4 O2- 4 a 0.5964(3) 0.1893(7) 0.2304(6) 1. 0 d
O5 O2- 4 a 0.1164(4) 0.3098(6) 0.5320(5) 1. 0 d
O6 O2- 4 a 0.1166(5) 0.6904(7) 0.4756(6) 1. 0 d
O7 O2- 4 a 0.2538(4) 0.5487(11) 0.6163(6) 1. 0 d
O8 O2- 4 a 0.2552(4) 0.4570(11) 0.3889(5) 1. 0 d
N1 N3- 4 a 0.3897(4) 0.7825(6) 0.3131(5) 1. 4 d
N2 N3- 4 a 0.0996(3) 0.6780(7) 0.0646(5) 1. 4 d
H1 H1+ 4 a 0.393(5) 0.910(3) 0.327(7) 1. 0 d
H2 H1+ 4 a 0.390(5) 0.761(11) 0.235(2) 1. 0 d
H3 H1+ 4 a 0.335(3) 0.733(10) 0.344(6) 1. 0 d
H4 H1+ 4 a 0.441(3) 0.724(10) 0.346(6) 1. 0 d
H5 H1+ 4 a 0.132(5) 0.672(11) .000(3) 1. 0 d
H6 H1+ 4 a 0.117(5) 0.584(8) 0.110(6) 1. 0 d
H7 H1+ 4 a 0.039(1) 0.666(11) 0.050(7) 1. 0 d
H8 H1+ 4 a 0.110(5) 0.785(6) 0.099(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
F1- -1.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000360.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000360
loop_
_publ_author_name
'Hemon-Ribaud, A'
'Greneche, J M'
'Courbion, G'
_publ_section_title
;
Synthesis, crystal structure, and magnetic study of Na~7~Sr~2~Fe~7~F~32~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 82
_journal_page_last 91
_journal_paper_doi 10.1006/jssc.1994.1269
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Na7 Sr2 (Fe7 F32)'
_chemical_formula_sum 'F32 Fe7 Na7 Sr2'
_chemical_name_systematic
;
Heptasodium distrontium tecto-fluoroheptaferrate(III)
;
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.372(3)
_cell_length_b 10.805(3)
_cell_length_c 44.98(2)
_cell_volume 5040.9
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1000360
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0127(4) 0.0041(4) 0. 0.0203(4) 0. 0.0145(4)
Fe1 0.0131(8) 0. 0. 0.0057(7) 0. 0.0062(7)
Fe2 0.0067(5) -0.0001(5) 0.0006(4) 0.0073(5) 0.0001(4) 0.0105(5)
Fe3 0.0137(4) 0.0019(3) -0.0003(3) 0.0066(3) 0.0003(3) 0.0080(3)
Na1 0.0383(30) 0. 0. 0.0051(20) 0. 0.0100(22)
Na2 0.0379(23) 0.0238(25) 0. 0.0598(28) 0. 0.0175(21)
Na3 0.0468(18) 0.0080(19) 0.0084(16) 0.0229(13) -0.0026(13) 0.0361(14)
F1 0.0295(20) 0.0016(19) -0.0112(17) 0.0257(21) -0.0086(16) 0.0215(18)
F2 0.0216(18) 0.0041(17) -0.0012(14) 0.0173(17) 0.0093(16) 0.0206(18)
F3 0.0166(18) -0.0110(17) 0.0026(15) 0.0226(18) 0.0021(15) 0.0200(16)
F4 0.0162(19) 0.0075(15) 0.0005(16) 0.0153(17) -0.0030(15) 0.030(2)
F5 0.0148(18) 0.0033(16) 0.0011(15) 0.0202(17) 0.0051(14) 0.0139(17)
F6 0.0209(18) 0.0063(17) -0.0085(17) 0.0245(20) 0.0014(16) 0.0209(18)
F7 0.1704(65) -0.0010(41) 0.0027(33) 0.0234(22) -0.0163(18) 0.0208(20)
F8 0.0281(31) -0.0216(30) 0. 0.0328(31) 0. 0.0247(29)
F9 0.0141(32) 0. 0. 0.0659(51) -0.0003(71) 0.1889(96)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 16 g 0.125 0.125 0.25704(2) 1. 0 d
Fe1 Fe3+ 8 b 0.125 0.125 0.625 1. 0 d
Fe2 Fe3+ 16 d 0.5 0.5 0.5 1. 0 d
Fe3 Fe3+ 32 h 0.1110(1) 0.3615(1) 0.18213(2) 1. 0 d
Na1 Na1+ 8 a 0.125 0.125 0.125 1. 0 d
Na2 Na1+ 16 g 0.125 0.125 0.3793(1) 1. 0 d
Na3 Na1+ 32 h 0.1226(3) 0.3770(3) 0.3162(1) 1. 0 d
F1 F1- 32 h 0.0024(4) 0.2780(3) 0.1547(1) 1. 0 d
F2 F1- 32 h 0.0680(3) 0.0040(3) 0.0378(1) 1. 0 d
F3 F1- 32 h 0.1133(4) 0.3910(3) 0.2612(1) 1. 0 d
F4 F1- 32 h 0.0195(3) 0.0370(3) 0.3012(1) 1. 0 d
F5 F1- 32 h 0.0119(3) 0.4478(3) 0.0416(1) 1. 0 d
F6 F1- 32 h 0.0008(4) 0.0247(3) 0.8351(1) 1. 0 d
F7 F1- 32 h 0.1072(7) 0.4968(4) 0.0958(1) 1. 0 d
F8 F1- 16 g 0.125 0.125 0.5081(1) 1. 0 d
F9 F1- 16 e 0.4478(6) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000361.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000361
loop_
_publ_author_name
'Mercier, N.'
'Leblanc, M.'
_publ_section_title
;
A scandium fluorocarbonate, Ba~3~Sc(CO~3~)F~7~
;
_journal_coden_ASTM ACSCEE
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1862
_journal_page_last 1864
_journal_paper_doi 10.1107/s0108270194007328
_journal_volume 50
_journal_year 1994
_chemical_formula_structural 'Ba3 Sc (C O3) F7'
_chemical_formula_sum 'C Ba3 F7 O3 Sc'
_chemical_name_systematic 'Tribarium scandium carbonate heptafluoride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.519(3)
_cell_length_b 13.456(3)
_cell_length_c 5.974(1)
_cell_volume 926.0
_refine_ls_R_factor_all 0.025
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba3 F7 O3 Sc'
to 'C Ba3 F7 O3 Sc'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000361
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0097(2) 0. 0. 0.0091(2) 0. 0.0101(2)
Ba2 0.01077(15) -0.00199(8) 0. 0.01003(15) 0. 0.01316(15)
Sc1 0.0079(4) 0. 0. 0.0080(4) 0. 0.0096(5)
F1 0.0132(12) 0. 0. 0.0166(12) 0.0029(11) 0.0124(13)
F2 0.0133(8) -0.0006(7) -0.0044(8) 0.0158(9) -0.0017(8) 0.0154(10)
F3 0.022(2) 0. 0. 0.008(2) 0. 0.020(2)
O1 0.018(2) 0. 0. 0.011(2) 0. 0.044(4)
O2 0.013(2) 0.0021(13) 0. 0.013(2) 0. 0.051(3)
C1 0.010(3) 0. 0. 0.010(3) 0. 0.029(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0. 0.09440(3) 0.25 1. 0 d
Ba2 Ba2+ 8 g 0.22319(2) 0.37986(2) 0.25 1. 0 d
Sc1 Sc3+ 4 c 0. 0.73072(9) 0.25 1. 0 d
F1 F1- 8 e 0.8390(3) 0. 0. 1. 0 d
F2 F1- 16 h 0.6207(2) 0.7386(2) -0.0052(4) 1. 0 d
F3 F1- 4 c 0. 0.8851(3) 0.25 1. 0 d
O1 O2- 4 c 0. 0.4416(5) 0.25 1. 0 d
O2 O2- 8 g -0.0952(4) 0.5867(3) 0.25 1. 0 d
C1 C4+ 4 c 0. 0.5348(5) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sc3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
|
1000362.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000362
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
A new rare earth fluorocarbonate, Na~2~Eu(CO~3~)F~3~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1864
_journal_page_last 1865
_journal_volume 50
_journal_year 1994
_chemical_formula_structural 'Na2 Eu (C O3) F3'
_chemical_formula_sum 'C Eu F3 Na2 O3'
_chemical_name_systematic 'Disodium europium carbonate trifluoride'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 6.596(4)
_cell_length_b 10.774(4)
_cell_length_c 14.09(1)
_cell_volume 1001.3
_refine_ls_R_factor_all 0.018
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'C Eu F3 Na2 O3'
to 'C Eu F3 Na2 O3'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000362
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Eu1 0.00692(7) 0.00018(4) 0.00008(4) 0.00651(7) 0.00010(4) 0.00835(7)
Na1 0.0185(6) 0.0061(5) -0.0014(5) 0.0170(5) .0000(6) 0.0152(6)
Na2 0.0207(7) -0.0035(5) -0.0021(5) 0.0194(7) -0.0042(6) 0.0168(6)
C1 0.0108(10) 0.0004(10) -0.0002(8) 0.0103(10) -0.0001(8) 0.0101(10)
O1 0.0203(10) 0.0021(8) -0.0004(8) 0.0141(9) -0.0031(8) 0.0112(9)
O2 0.0247(12) 0.0076(9) -0.0062(9) 0.013(1) 0.0008(9) 0.0182(11)
O3 0.0151(9) 0.0006(7) 0.0020(7) 0.0099(8) 0.0005(7) 0.0095(8)
F1 0.0126(7) -0.0019(6) 0.0002(6) 0.0153(8) 0.0012(7) 0.0109(8)
F2 0.0153(8) 0.0034(6) 0.0022(6) 0.0144(8) 0.0045(7) 0.0127(9)
F3 0.0108(7) -0.0004(6) -0.0019(7) 0.0104(8) -0.0020(7) 0.0196(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Eu1 Eu3+ 8 c 0.99392(2) 0.183350(12) 0.014480(9) 1. 0 d
Na1 Na1+ 8 c 0.2439(2) 0.27913(13) 0.25571(10) 1. 0 d
Na2 Na1+ 8 c -0.0541(3) 0.00972(14) 0.39257(11) 1. 0 d
C1 C4+ 8 c 0.0008(4) 0.5157(3) 0.3229(2) 1. 0 d
O1 O2- 8 c 0.0059(4) 0.4363(2) 0.2575(2) 1. 0 d
O2 O2- 8 c 0.4449(4) 0.1291(2) 0.3127(2) 1. 0 d
O3 O2- 8 c -0.0693(4) 0.4864(2) 0.4076(2) 1. 0 d
F1 F1- 8 c 0.3011(3) 0.2184(2) 0.10300(14) 1. 0 d
F2 F1- 8 c 0.2904(3) 0.3381(2) 0.41870(14) 1. 0 d
F3 F1- 8 c 0.1491(3) 0.1236(2) 0.48054(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Eu3+ 3.000
Na1+ 1.000
C4+ 4.000
O2- -2.000
F1- -1.000
|
1000363.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000363
loop_
_publ_author_name
'Fourquet, J L'
'Calage, Y'
'Bentrup, U'
_publ_section_title 'FeAlF~5~: Synthesis and crystal structure'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 189
_journal_page_last 192
_journal_paper_doi 10.1006/jssc.1994.1029
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Fe Al F5'
_chemical_formula_sum 'Al F5 Fe'
_chemical_name_systematic 'Iron aluminium fluoride'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.4289(8)
_cell_length_b 6.203(1)
_cell_length_c 3.5574(6)
_cell_volume 163.9
_refine_ls_R_factor_all 0.074
_cod_database_code 1000363
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Al1 Al3+ 2 b 0. 0.5 0.5 1. 0 d
F1 F1- 4 e 0.742(8) 0. 0. 1. 0 d
F2 F1- 2 a 0.5 0. 0.5 1. 0 d
F3 F1- 4 h 0. 0.209(9) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000364.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000364.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000364
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
About the crystal structure of CuNb(OH, F)~7~.3H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 398
_journal_page_last 401
_journal_paper_doi 10.1006/jssc.1994.1058
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Cu Nb ((O H)3 F4) (H2 O)3'
_chemical_formula_sum 'Cu F4 H9 Nb O6'
_chemical_name_systematic
;
Copper niobium trihydroxide tetrafluoride trihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.36(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.590(1)
_cell_length_b 9.978(4)
_cell_length_c 7.544(1)
_cell_volume 409.4
_refine_ls_R_factor_all 0.0272
_cod_original_formula_sum 'H9 Cu F4 Nb O6'
_cod_database_code 1000364
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nb1 0.0241(7) -0.0071(11) 0.0001(6) 0.0222(8) -0.0061(8) 0.0166(8)
Cu1 0.0230(9) -0.0109(15) 0.0064(8) 0.0211(11) -0.0001(11) 0.0146(10)
O1 0.0592(61) 0.0325(45) 0.0274(40) 0.0358(47) -0.0018(37) 0.0471(44)
O2 0.0656(73) 0.0047(56) 0.0119(45) 0.056(6) -0.0068(50) 0.0526(48)
O3 0.0592(61) 0.0325(45) 0.0274(40) 0.0358(47) -0.0018(37) 0.0471(44)
O4 0.0656(73) 0.0047(56) 0.0119(45) 0.056(6) -0.0068(50) 0.0526(48)
F1 0.0592(61) 0.0325(45) 0.0274(40) 0.0358(47) -0.0018(37) 0.0471(44)
F2 0.0656(73) 0.0047(56) 0.0119(45) 0.056(6) -0.0068(50) 0.0526(48)
O5 0.0479(52) -0.0066(41) 0.0150(33) 0.0446(50) 0.0081(35) 0.0278(32)
O6 0.0470(47) 0.0131(34) 0.0232(29) 0.0198(33) -0.0051(29) 0.0239(28)
F3 0.0479(52) -0.0066(41) 0.0150(33) 0.0446(50) 0.0081(35) 0.0278(32)
F4 0.0470(47) 0.0131(34) 0.0232(29) 0.0198(33) -0.0051(29) 0.0239(28)
F5 0.0448(34) 0.0025(32) -0.0082(33) 0.0488(34) 0.0007(22) 0.0182(47)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 b 0.5 0. 0.5 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.2287(16) 0.3748(8) 0.4232(9) 0.75 2 d
O2 O2- 4 e 0.1335(19) 0.6541(10) 0.3937(11) 0.75 2 d
O3 O2- 4 e 0.2287(16) 0.3748(8) 0.4232(9) 0.125 1 d
O4 O2- 4 e 0.1335(19) 0.6541(10) 0.3937(11) 0.125 1 d
F1 F1- 4 e 0.2287(16) 0.3748(8) 0.4232(9) 0.125 0 d
F2 F1- 4 e 0.1335(19) 0.6541(10) 0.3937(11) 0.125 0 d
O5 O2- 4 e 0.2749(15) 0.1243(8) 0.5682(8) 0.625 0 d
O6 O2- 4 e 0.3628(14) 0.6451(7) 0.1159(8) 0.625 0 d
F3 F1- 4 e 0.2749(15) 0.1243(8) 0.5682(8) 0.375 0 d
F4 F1- 4 e 0.3628(14) 0.6451(7) 0.1159(8) 0.375 0 d
F5 F1- 4 e 0.7351(16) 0.4613(6) 0.2212(8) 1. 0 d
H1 H1+ 2 b -1. -1. -1. 9. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Cu2+ 2.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1000365.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000365
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'El Ghozzi, M'
'Avignant, D'
_publ_section_title
;
Thermal study of Li3 Th F7 ionic conductor by neutron diffraction:
conduction pathways
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 497
_journal_page_last 504
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Li3 Th F7'
_chemical_formula_sum 'F7 Li3 Th'
_chemical_name_systematic 'Trilithium thorium fluoride'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.20960(8)
_cell_length_b 6.20960(8)
_cell_length_c 12.9628(2)
_cell_volume 499.8
_refine_ls_R_factor_all 0.031
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1000365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 4 c 0.25 0.25 0.1889(1) 1. 0 d
F1 F1- 4 c 0.25 0.25 0.3726(2) 1. 0 d
F2 F1- 16 g 0.1627(2) -0.0372(2) 0.0781(1) 1. 0 d
F3 F1- 8 f 0.9364(2) 0.0636(2) 0.25 1. 0 d
Li1 Li1+ 16 g 0.3302(9) -0.0355(9) 0.4232(6) 0.75(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
F1- -1.000
Li1+ 1.000
|
1000366.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000366
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'El Ghozzi, M'
'Avignant, D'
_publ_section_title
;
Thermal study of Li3 Th F7 ionic conductor by neutron diffraction:
conduction pathways
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 497
_journal_page_last 504
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Li3 Th F7'
_chemical_formula_sum 'F7 Li3 Th'
_chemical_name_systematic 'Trilithium thorium fluoride'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.21785(6)
_cell_length_b 6.21785(6)
_cell_length_c 12.9836(2)
_cell_volume 502.0
_refine_ls_R_factor_all 0.031
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1000366
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 4 c 0.25 0.25 0.1889(1) 1. 0 d
F1 F1- 4 c 0.25 0.25 0.3726(2) 1. 0 d
F2 F1- 16 g 0.1636(2) -0.0373(2) 0.0784(1) 1. 0 d
F3 F1- 8 f 0.9368(2) 0.0632(2) 0.25 1. 0 d
Li1 Li1+ 16 g 0.332(1) -0.036(1) 0.4226(5) 0.75(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
F1- -1.000
Li1+ 1.000
|
1000367.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000367
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'El Ghozzi, M'
'Avignant, D'
_publ_section_title
;
Thermal study of Li3 Th F7 ionic conductor by neutron diffraction:
conduction pathways
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 497
_journal_page_last 504
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Li3 Th F7'
_chemical_formula_sum 'F7 Li3 Th'
_chemical_name_systematic 'Trilithium thorium fluoride'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.23010(7)
_cell_length_b 6.23010(7)
_cell_length_c 13.0153(2)
_cell_volume 505.2
_refine_ls_R_factor_all 0.034
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1000367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 4 c 0.25 0.25 0.1891(1) 1. 0 d
F1 F1- 4 c 0.25 0.25 0.3725(2) 1. 0 d
F2 F1- 16 g 0.1645(2) -0.0369(2) 0.0783(1) 1. 0 d
F3 F1- 8 f 0.9385(2) 0.0615(2) 0.25 1. 0 d
Li1 Li1+ 16 g 0.330(1) -0.037(1) 0.4227(6) 0.75(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
F1- -1.000
Li1+ 1.000
|
1000368.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000368
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'El Ghozzi, M'
'Avignant, D'
_publ_section_title
;
Thermal study of Li3 Th F7 ionic conductor by neutron diffraction:
conduction pathways
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 497
_journal_page_last 504
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Li3 Th F7'
_chemical_formula_sum 'F7 Li3 Th'
_chemical_name_systematic 'Trilithium thorium fluoride'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.24774(8)
_cell_length_b 6.24774(8)
_cell_length_c 13.0604(2)
_cell_volume 509.8
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1000368
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 4 c 0.25 0.25 0.1893(1) 1. 0 d
F1 F1- 4 c 0.25 0.25 0.3724(2) 1. 0 d
F2 F1- 16 g 0.1664(2) -0.0360(2) 0.0784(1) 1. 0 d
F3 F1- 8 f 0.9402(3) 0.0598(3) 0.25 1. 0 d
Li1 Li1+ 16 g 0.328(1) -0.038(1) 0.4220(6) 0.75(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
F1- -1.000
Li1+ 1.000
|
1000369.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000369
loop_
_publ_author_name
'Goutenoire, F'
'Hervieu, M'
'Martin, C'
'Maignan, A'
'Michel, C'
'Letouze, F'
'Raveau, B'
_publ_section_title
;
Cationic substitutions in the "2201-1201" intergrowth Hg Tl2 Ba4 Cu2 O10
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 1654
_journal_page_last 1658
_journal_paper_doi 10.1021/cm00046a017
_journal_volume 6
_journal_year 1994
_chemical_formula_structural 'Hg Tl2 Ba3 Sr Cu2 O10'
_chemical_formula_sum 'Ba3 Cu2 Hg O10 Sr Tl2'
_chemical_name_systematic
;
Mercury dithallium(III) tribarium strontium dicopper oxide
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8289(1)
_cell_length_b 3.8289(1)
_cell_length_c 41.75699(100)
_cell_volume 612.2
_refine_ls_R_factor_all 0.075
_cod_database_code 1000369
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Tl1 Tl3+ 4 e 0. 0. 0.2237(1) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1135(4) 1. 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0664(2) 0.75 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0664(2) 0.25 0 d
Ba2 Ba2+ 4 e 0.5 0.5 0.1596(2) 0.75 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.1596(2) 0.25 0 d
O1 O2- 4 e 0. 0. 0.050(1) 1. 0 d
O2 O2- 8 g 0.5 0. 0.114(1) 1. 0 d
O3 O2- 4 e 0. 0. 0.174(2) 1. 0 d
O4 O2- 4 e 0.5 0.5 0.228(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Tl3+ 3.000
Cu2+ 2.000
Ba2+ 2.000
Sr2+ 2.000
O2- -2.000
|
1000370.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000370
loop_
_publ_author_name
'de Kozak, A'
'Mary, Y'
'Gredin, P'
'Renaudin, J'
'Ferey, G'
'Babel, D'
_publ_section_title
;
The crystal structure of the binuclear fluorocompound Cs3 Ga2 F9
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 115
_journal_page_last 122
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Cs3 (Ga2 F9)'
_chemical_formula_sum 'Cs3 F9 Ga2'
_chemical_name_systematic 'Tricaesium nonafluorodigallate'
_space_group_IT_number 185
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 185
_symmetry_space_group_name_Hall 'P 6c -2'
_symmetry_space_group_name_H-M 'P 63 c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 10.945(2)
_cell_length_b 10.945(2)
_cell_length_c 14.756(4)
_cell_volume 1530.8
_refine_ls_R_factor_all 0.03
_cod_database_code 1000370
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0200(7) 0.0095(5) 0.0009(7) 0.0189(9) 0. 0.0252(8)
Cs2 0.0207(7) 0.0100(5) -0.0072(8) 0.020(1) 0. 0.0503(11)
Cs3 0.0184(5) 0.0082(3) -0.0004(9) 0.0165(5) 0. 0.0277(8)
Ga1 0.0215(20) 0.0107(10) 0. 0.0215(20) 0. 0.0227(30)
Ga2 0.0159(13) 0.0080(7) 0. 0.0159(13) 0. 0.0169(19)
Ga3 0.0129(10) 0.0065(5) 0. 0.0129(10) 0. 0.0161(16)
Ga4 0.0144(14) 0.0072(7) 0. 0.0144(14) 0. 0.0232(17)
F1 0.0274(50) 0.0137(25) -0.0075(47) 0.0235(59) 0. 0.0178(59)
F2 0.0208(60) 0.0104(30) -0.0117(70) 0.0329(97) 0. 0.0687(120)
F3 0.0164(61) 0.0082(30) 0.0142(50) 0.0288(85) 0. 0.0168(53)
F4 0.0256(77) 0.0114(56) -0.0039(48) 0.022(8) -0.0055(48) 0.0376(71)
F5 0.0099(26) 0.0034(22) 0.0019(48) 0.0139(27) -0.0022(48) 0.0154(26)
F6 0.0129(40) -0.0037(28) -0.0031(32) 0.0098(38) -0.0114(33) 0.0235(47)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 6 c 0.6558(2) 0. 0. 1. 0 d
Cs2 Cs1+ 6 c 0.6625(4) 0. 0.3515(1) 1. 0 d
Cs3 Cs1+ 6 c 0.3205(2) 0. 0.1814(2) 1. 0 d
Ga1 Ga3+ 2 a 0. 0. 0.5993(4) 1. 0 d
Ga2 Ga3+ 2 a 0. 0. 0.4064(3) 1. 0 d
Ga3 Ga3+ 4 b 0.3333 0.6667 0.0828(3) 1. 0 d
Ga4 Ga3+ 4 b 0.3333 0.6667 0.2759(3) 1. 0 d
F1 F1- 6 c 0.1405(18) 0. 0.6505(10) 1. 0 d
F2 F1- 6 c 0.8745(24) 0. 0.5047(18) 1. 0 d
F3 F1- 6 c 0.1446(19) 0. 0.3517(11) 1. 0 d
F4 F1- 12 d 0.1911(18) 0.5220(19) 0.3325(8) 1. 0 d
F5 F1- 12 d 0.4619(10) 0.7987(11) 0.1803(8) 1. 0 d
F6 F1- 12 d 0.1819(14) 0.5131(13) 0.0246(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ga3+ 3.000
F1- -1.000
|
1000371.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000371
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Crystal structure of the heptamolybdate(VI) (paramolybdate) (N H3)3 (Pd
(N H3)4)3 Mo7 O24
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 211
_journal_page_last 222
_journal_volume 31
_journal_year 1994
_chemical_formula_structural '(N H3)3 (Pd (N H3)4)3 (Mo7 O24)'
_chemical_formula_sum 'H45 Mo7 N15 O24 Pd3'
_chemical_name_systematic
;
Triammonia tris(tetraamminepalladium) heptamolybdate(VI)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 113.038(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.658(1)
_cell_length_b 20.62799(200)
_cell_length_c 17.55099(200)
_cell_volume 3550.9
_refine_ls_R_factor_all 0.036
_cod_database_code 1000371
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pd1 0.0188(4) 0.0010(3) 0.0075(3) 0.0207(4) -0.0006(4) 0.0288(4)
N1 0.0294(54) 0.0097(43) 0.0122(46) 0.0244(53) 0.0010(44) 0.0401(58)
N2 0.0467(63) 0.009(5) 0.0171(46) 0.0355(58) 0.0042(45) 0.0253(50)
N3 0.0592(75) 0.0198(64) 0.0165(51) 0.0588(77) -0.0100(54) 0.0253(52)
N4 0.0276(57) -0.0197(53) 0.0145(51) 0.0585(77) -0.0060(57) 0.0472(66)
Pd2 0.0188(4) 0.0001(3) 0.0092(3) 0.0219(4) -0.0007(4) 0.0248(4)
N5 0.0338(59) 0.0216(57) 0.0209(51) 0.0629(81) 0.0150(57) 0.0419(62)
N6 0.0221(48) -0.0115(39) 0.0087(40) 0.0222(49) -0.0043(40) 0.0330(52)
N7 0.0333(53) -0.0112(44) 0.0111(42) 0.0276(53) -0.0034(41) 0.0262(49)
N8 0.0382(61) -0.0199(58) 0.0162(45) 0.0741(85) 0.0012(52) 0.0228(49)
Pd3 0.0200(4) 0.0042(4) 0.0059(3) 0.0346(5) 0.0005(4) 0.0190(4)
N9 0.0356(60) -0.0019(47) 0.0051(49) 0.0301(58) 0.0028(48) 0.0417(61)
N10 0.0234(51) 0.0110(47) 0.0098(46) 0.0464(68) -0.0001(53) 0.0486(62)
N11 0.0273(53) 0.0096(52) 0.0173(46) 0.0596(77) -0.0011(53) 0.0369(58)
N12 0.0572(75) -0.0068(59) 0.0150(54) 0.0468(73) 0.0126(52) 0.0339(60)
Mo1 0.0159(4) 0.0004(3) 0.0014(4) 0.0171(5) 0.0014(4) 0.0191(4)
Mo2 0.0152(4) -0.0038(4) 0.0062(4) 0.0170(5) -0.0013(4) 0.0243(5)
Mo3 0.0274(5) 0.0038(4) 0.0061(4) 0.0154(4) -0.0040(4) 0.0211(5)
Mo4 0.0151(4) 0.0008(3) 0.0062(3) 0.0176(4) -0.0001(3) 0.0142(4)
Mo5 0.0145(4) -0.0026(3) 0.0044(3) 0.0183(5) -0.0025(4) 0.0199(4)
Mo6 0.0163(4) 0.0029(4) 0.0068(4) 0.0156(5) -0.0006(4) 0.0233(5)
Mo7 0.0274(5) -0.0040(4) 0.0083(4) 0.0159(5) 0.0030(4) 0.0242(5)
O1 0.0185(34) 0.0013(31) 0.0108(29) 0.0225(38) 0.0018(31) 0.0213(35)
O2 0.0140(31) -0.0015(27) 0.0015(26) 0.0146(35) -0.0020(27) 0.0132(31)
O3 0.0153(34) -0.0010(29) 0.0026(27) 0.0226(38) 0.0031(29) 0.0129(33)
O4 0.0252(36) 0.0015(30) 0.0091(29) 0.0113(34) -0.0001(29) 0.0212(34)
O5 0.0168(37) -0.0031(32) 0.0040(32) 0.0285(44) 0.0116(33) 0.0278(41)
O6 0.0192(35) -0.0015(32) 0.0092(29) 0.0244(40) -0.0016(32) 0.0233(35)
O7 0.0411(49) -0.0014(37) 0.0051(36) 0.0225(42) -0.0030(35) 0.0299(42)
O8 0.0175(38) -0.0091(35) 0.0105(34) 0.0373(49) -0.0071(37) 0.0365(45)
O9 0.0320(46) -0.0086(37) 0.0169(37) 0.0318(47) 0.0020(36) 0.0337(44)
O10 0.0313(44) 0.0002(36) 0.0133(35) 0.0354(47) 0.0103(36) 0.0261(41)
O11 0.0242(39) 0.0055(32) 0.0071(32) 0.0217(40) 0.0093(32) 0.0259(38)
O12 0.0135(37) 0.0049(33) -0.0031(34) 0.0285(44) -0.0019(38) 0.0456(60)
O13 0.0364(47) -0.0022(36) 0.0048(36) 0.0251(43) 0.0045(34) 0.0266(41)
O14 0.0422(51) -0.0067(40) 0.0179(43) 0.0262(47) 0.0148(41) 0.0518(54)
O15 0.0151(34) 0.0038(28) 0.0025(28) 0.0162(36) -0.0018(27) 0.0142(34)
O16 0.0217(40) 0.0054(34) 0.0081(34) 0.0279(44) -0.0062(35) 0.0333(43)
O17 0.0383(50) 0.0003(37) 0.0024(41) 0.0247(45) 0.0026(38) 0.0398(50)
O18 0.0199(39) 0.0043(32) -0.0010(34) 0.0240(44) -0.0013(36) 0.0399(46)
O19 0.0350(46) 0.0116(36) 0.0150(37) 0.0256(43) -0.0005(35) 0.0346(45)
O20 0.0316(43) 0.0073(36) 0.0089(33) 0.0339(46) -0.0059(33) 0.0183(38)
O21 0.0276(42) -0.0050(33) 0.0067(33) 0.0234(41) -0.0104(32) 0.0223(38)
O22 0.0122(36) -0.0037(33) -0.0004(33) 0.0353(49) 0.0039(38) 0.0392(47)
O23 0.0258(41) -0.0049(33) 0.0119(34) 0.0255(43) -0.0112(34) 0.0330(43)
O24 0.0483(53) 0.0172(42) 0.0162(40) 0.0337(48) -0.0081(39) 0.0339(46)
N13 0.0389(60) -0.0004(53) 0.0040(47) 0.0430(63) -0.0023(51) 0.0333(54)
N14 0.0650(75) -0.0004(49) -0.0078(48) 0.0126(46) -0.0036(39) 0.0205(48)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 e 0.3599(1) 0.4352(1) 0.1542(1) 1. 0 d
N1 N3- 4 e 0.1962(9) 0.4979(5) 0.1196(6) 1. 3 d
N2 N3- 4 e 0.631(1) 0.5693(3) 0.7269(6) 1. 3 d
N3 N3- 4 e 0.653(1) 0.5693(6) -0.0334(6) 1. 3 d
N4 N3- 4 e 0.481(1) 0.8712(6) 0.3114(7) 1. 3 d
Pd2 Pd2+ 4 e 0.3756(1) 0.0615(1) 0.1796(1) 1. 0 d
N5 N3- 4 e 0.464(1) 0.6238(6) 0.2803(7) 1. 3 d
N6 N3- 4 e 0.2115(9) .0000(4) 0.1351(6) 1. 3 d
N7 N3- 4 e 0.617(1) 0.9431(5) 0.7022(6) 1. 3 d
N8 N3- 4 e 0.638(1) 0.9249(6) -0.0607(6) 1. 3 d
Pd3 Pd2+ 4 e 0.0403(1) 0.2781(1) 0.3673(1) 1. 0 d
N9 N3- 4 e 0.134(1) 0.3646(5) 0.3587(7) 1. 3 d
N10 N3- 4 e 0.194(1) 0.2302(6) 0.3484(7) 1. 3 d
N11 N3- 4 e -0.117(1) 0.3279(6) 0.3765(6) 1. 3 d
N12 N3- 4 e -0.054(1) 0.1925(6) 0.3726(6) 1. 3 d
Mo1 Mo6+ 4 e 0.3665(1) 0.6744(1) 0.0338(1) 1. 0 d
Mo2 Mo6+ 4 e 0.0543(1) 0.3193(1) 0.1102(1) 1. 0 d
Mo3 Mo6+ 4 e 0.8193(1) 0.4076(1) 0.1271(1) 1. 0 d
Mo4 Mo6+ 4 e 0.7973(1) 0.2428(1) 0.1451(1) 1. 0 d
Mo5 Mo6+ 4 e 0.3860(1) 0.8340(1) 0.0354(1) 1. 0 d
Mo6 Mo6+ 4 e 0.0452(1) 0.1633(1) 0.1059(1) 1. 0 d
Mo7 Mo6+ 4 e 0.8026(1) 0.0778(1) 0.1187(1) 1. 0 d
O1 O2- 4 e 0.6278(7) 0.2459(4) 0.0529(4) 1. 0 d
O2 O2- 4 e -0.0147(6) 0.2404(3) 0.1744(4) 1. 0 d
O3 O2- 4 e 0.1672(7) 0.8207(3) 0.4364(4) 1. 0 d
O4 O2- 4 e 0.0378(7) 0.2428(3) 0.0453(4) 1. 0 d
O5 O2- 4 e 0.3635(7) 0.8857(4) 0.4448(4) 1. 0 d
O6 O2- 4 e 0.3342(7) 0.7553(4) 0.0789(4) 1. 0 d
O7 O2- 4 e 0.1537(9) 0.9710(4) 0.4295(5) 1. 0 d
O8 O2- 4 e 0.5622(7) 0.8265(4) 0.0787(5) 1. 0 d
O9 O2- 4 e 0.9476(8) 0.6110(4) 0.4685(5) 1. 0 d
O10 O2- 4 e 0.7744(8) 0.1758(4) 0.1977(5) 1. 0 d
O11 O2- 4 e 0.9880(7) 0.1016(4) 0.1737(4) 1. 0 d
O12 O2- 4 e 0.7849(7) 0.8119(4) 0.3156(5) 1. 0 d
O13 O2- 4 e 0.3166(8) 0.6226(4) 0.0933(5) 1. 0 d
O14 O2- 4 e 0.7732(9) 0.0411(4) 0.1987(6) 1. 0 d
O15 O2- 4 e 0.1774(7) 0.6651(3) 0.4425(4) 1. 0 d
O16 O2- 4 e 0.3811(7) 0.6048(4) 0.4486(5) 1. 0 d
O17 O2- 4 e 0.1803(8) 0.5159(4) 0.4416(5) 1. 0 d
O18 O2- 4 e 0.5392(8) 0.6715(4) 0.0777(5) 1. 0 d
O19 O2- 4 e 0.9330(8) 0.8735(4) 0.4603(5) 1. 0 d
O20 O2- 4 e 0.7793(8) 0.3093(4) 0.1999(4) 1. 0 d
O21 O2- 4 e 0.0036(8) 0.3798(4) 0.1820(4) 1. 0 d
O22 O2- 4 e 0.7924(7) 0.6673(4) 0.3210(5) 1. 0 d
O23 O2- 4 e 0.3533(8) 0.8863(4) 0.1015(5) 1. 0 d
O24 O2- 4 e 0.7927(9) 0.4429(4) 0.2084(5) 1. 0 d
N13 N3- 4 e 0.476(1) 0.2507(5) 0.2539(6) 1. 3 d
N14 N3- 4 e 0.881(1) 0.5894(5) 0.1591(6) 1. 3 d
N15 N3- 4 e 0.355(2) 0.237(1) 0.061(1) 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
N3- -3.000
Mo6+ 6.000
O2- -2.000
H1+ 1.000
|
1000372.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000372
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Synthesis, characterization and crystal structure of a new copper
fluorocarbonate K Cu (C O3) F
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 423
_journal_page_last 430
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'K Cu (C O3) F'
_chemical_formula_sum 'C Cu F K O3'
_chemical_name_systematic 'Potassium copper carbonate fluoride'
_space_group_IT_number 26
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 26
_symmetry_space_group_name_Hall 'P 2c -2'
_symmetry_space_group_name_H-M 'P m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.972(1)
_cell_length_b 5.038(2)
_cell_length_c 9.005(5)
_cell_volume 180.2
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Cu F K O3'
_cod_database_code 1000372
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0123(3) 0. 0. 0.0166(3) 0.0022(4) 0.0192(3)
Cu1 0.0083(1) 0. 0. 0.0119(2) -0.0025(3) 0.0086(1)
F1 0.0102(7) 0. 0. 0.0268(11) 0.0012(15) 0.0266(11)
C1 0.0110(12) 0. 0. 0.0111(12) 0.0002(10) 0.0077(12)
O1 0.0182(10) 0. 0. 0.0106(10) 0.0001(8) 0.0082(9)
O2 0.0215(12) 0. 0. 0.0115(10) -0.0019(8) 0.0086(9)
O3 0.0241(13) 0. 0. 0.0141(13) -0.0031(9) 0.0082(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 b 0.5 0.7108(2) 0.0759(1) 1. 0 d
Cu1 Cu2+ 2 a 0. 0.7833(1) 0.7340(1) 1. 0 d
F1 F1- 2 b 0.5 0.1961(4) 0.2287(5) 1. 0 d
C1 C4+ 2 a 0. 0.2168(7) 0.9139(4) 1. 0 d
O1 O2- 2 a 0. 0.0398(5) 0.4239(3) 1. 0 d
O2 O2- 2 a 0. 0.3545(6) 0.0352(3) 1. 0 d
O3 O2- 2 a 0. 0.6674(5) 0.2884(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cu2+ 2.000
F1- -1.000
C4+ 4.000
O2- -2.000
|
1000373.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000373
loop_
_publ_author_name
'Crosnier-Lopez, M - P'
'Duroy, H'
'Fourquet, J - L'
'Abrabri, M'
_publ_section_title
;
Synthesis and crystal structure of Na V O2 F2
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 957
_journal_page_last 965
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Na V O2 F2'
_chemical_formula_sum 'F2 Na O2 V'
_chemical_name_systematic 'Sodium vanadium dioxide difluoride'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 110.29(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.399(1)
_cell_length_b 3.590(1)
_cell_length_c 7.220(2)
_cell_volume 155.6
_refine_ls_R_factor_all 0.027
_cod_database_code 1000373
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0195(5) -0.0028(16) 0.0076(4) 0.0384(10) 0.0023(14) 0.0190(5)
V1 0.0106(2) 0.0002(5) 0.0057(1) 0.0203(2) .0000(5) 0.0137(2)
F1 0.0105(5) -0.0025(16) 0.0075(5) 0.0398(13) 0.0016(19) 0.0195(6)
F2 0.0142(6) 0.0013(15) 0.0130(6) 0.0356(17) 0.0013(13) 0.0287(8)
O1 0.0159(7) 0.0032(13) 0.0093(6) 0.0174(11) 0.0024(15) 0.0225(8)
O2 0.0234(8) -0.0015(33) 0.0043(6) 0.0501(14) -0.0014(31) 0.0143(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0.6349(2) 0.7429(17) 0.2086(2) 1. 0 d
V1 V5+ 2 a 0.1387(1) 0.25 0.2157(1) 1. 0 d
F1 F1- 2 a 0.6214(3) 0.7366(22) 0.8816(3) 1. 0 d
F2 F1- 2 a 0.1391(3) 0.7272(19) 0.7577(3) 1. 0 d
O1 O2- 2 a 0.9052(3) 0.2321(15) 0.8573(3) 1. 0 d
O2 O2- 2 a 0.7135(3) 0.7521(23) 0.5572(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
V5+ 5.000
F1- -1.000
O2- -2.000
|
1000374.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000374.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000374
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Calage, Y'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1025
_journal_page_last 1032
_journal_paper_doi 10.1002/zaac.19956210622
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Ba7 (Fe6 (F26.7 (O H)5.3)) (H2 O)2'
_chemical_formula_sum 'Ba7 F26.7 Fe6 H9.3 O7.3'
_chemical_name_systematic
;
Barium iron fluoride hydroxide hydrate (7/6/26.7/5.3/2)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.48(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 17.036(2)
_cell_length_b 11.489(1)
_cell_length_c 7.620(2)
_cell_volume 1461.6
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'H9.3 Ba7 F26.7 Fe6 O7.3'
_cod_database_code 1000374
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0103(5) 0. 0.0014(4) 0.0079(4) 0. 0.0136(5)
Ba2 0.0135(3) 0. 0.0049(3) 0.0114(3) 0. 0.0140(4)
Ba3 0.0142(2) -0.0011(2) 0.0032(2) 0.0198(3) -0.0016(2) 0.0130(2)
Fe1 0.0128(8) 0. 0.0027(6) 0.0083(8) 0. 0.0097(8)
Fe2 0.0132(5) 0.0002(5) 0.0059(4) 0.0095(5) 0.0001(5) 0.0107(6)
F1 0.0283(30) -0.0009(23) 0.0113(23) 0.0154(28) -0.0082(22) 0.0147(26)
O1 0.0283(30) -0.0009(23) 0.0113(23) 0.0154(28) -0.0082(22) 0.0147(26)
F2 0.0300(32) 0.0071(29) 0.0099(26) 0.0378(40) 0.0124(30) 0.0202(30)
O2 0.0300(32) 0.0071(29) 0.0099(26) 0.0378(40) 0.0124(30) 0.0202(30)
F3 0.0189(28) -0.0059(24) 0.0107(23) 0.0238(30) -0.0002(25) 0.0228(30)
O3 0.0189(28) -0.0059(24) 0.0107(23) 0.0238(30) -0.0002(25) 0.0228(30)
F4 0.0168(27) 0.0005(22) 0.0061(23) 0.0140(27) 0.0069(25) 0.0273(30)
O4 0.0168(27) 0.0005(22) 0.0061(23) 0.0140(27) 0.0069(25) 0.0273(30)
F5 0.0284(32) -0.0097(25) 0.0063(25) 0.0202(30) 0.0056(25) 0.0231(31)
O5 0.0284(32) -0.0097(25) 0.0063(25) 0.0202(30) 0.0056(25) 0.0231(31)
F6 0.0145(25) 0.0003(23) 0.0043(22) 0.0191(28) 0.0028(26) 0.0270(29)
O6 0.0145(25) 0.0003(23) 0.0043(22) 0.0191(28) 0.0028(26) 0.0270(29)
F7 0.0306(35) 0.0068(30) -0.0012(31) 0.0373(43) -0.0291(35) 0.0387(40)
O7 0.0306(35) 0.0068(30) -0.0012(31) 0.0373(43) -0.0291(35) 0.0387(40)
F8 0.0159(39) 0. 0.0033(33) 0.0262(45) 0. 0.0201(42)
O8 0.0159(39) 0. 0.0033(33) 0.0262(45) 0. 0.0201(42)
F9 0.0282(48) 0. 0.0002(36) 0.0527(65) 0. 0.0132(43)
O9 0.0282(48) 0. 0.0002(36) 0.0527(65) 0. 0.0132(43)
O10 0.0418(74) 0. 0.0143(59) 0.0245(62) 0. 0.0422(74)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2646(1) 0. 0.1298(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1413(1) 0.2957(1) 0.3024(1) 1. 0 d
Fe1 Fe3+ 4 i 0.1740(1) 0. 0.5443(2) 1. 0 d
Fe2 Fe3+ 8 j 0.1106(1) 0.2433(1) 0.7982(2) 1. 0 d
F1 F1- 8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.8344 0 d
O1 O2- 8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.1656 1 d
F2 F1- 8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.8344 0 d
O2 O2- 8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.1656 1 d
F3 F1- 8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.8344 0 d
O3 O2- 8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.1656 1 d
F4 F1- 8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.8344 0 d
O4 O2- 8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.1656 1 d
F5 F1- 8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.8344 0 d
O5 O2- 8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.1656 1 d
F6 F1- 8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.8344 0 d
O6 O2- 8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.1656 1 d
F7 F1- 8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.8344 0 d
O7 O2- 8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.1656 1 d
F8 F1- 4 i 0.2560(5) 0. 0.7614(11) 0.8344 0 d
O8 O2- 4 i 0.2560(5) 0. 0.7614(11) 0.1656 1 d
F9 F1- 4 i 0.1112(6) 0. 0.3055(12) 0.8344 0 d
O9 O2- 4 i 0.1112(6) 0. 0.3055(12) 0.1656 1 d
O10 O2- 4 i 0.4600(7) 0. 0.7325(18) 1. 2 d
H1 H1+ 8 j -1. -1. -1. 2.325 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000375.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000375
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Calage, Y'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1025
_journal_page_last 1032
_journal_paper_doi 10.1002/zaac.19956210622
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Ba7 (Fe3 F16)2 (H2 O)2'
_chemical_formula_sum 'Ba7 F32 Fe6 H4 O2'
_chemical_name_systematic
;
Heptabarium bis(16-fluorotriferrate(III)) dihydrate
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.13(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 17.02299(100)
_cell_length_b 11.482(1)
_cell_length_c 7.624(1)
_cell_volume 1462.1
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'H4 Ba7 F32 Fe6 O2'
_cod_database_code 1000375
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0084(2) 0. 0.0005(1) 0.0090(2) 0. 0.0132(2)
Ba2 0.0121(1) 0. 0.0033(1) 0.0118(1) 0. 0.0135(1)
Ba3 0.0120(1) -0.0016(1) 0.0018(1) 0.0208(1) -0.0020(1) 0.0130(1)
Fe1 0.0113(3) 0. 0.0015(3) 0.0088(3) 0. 0.0079(3)
Fe2 0.0109(2) -0.0009(2) 0.0032(2) 0.0103(2) -0.0003(2) 0.0104(2)
F1 0.0249(13) -0.0032(10) 0.0085(10) 0.0165(12) -0.0057(10) 0.0174(12)
F2 0.0378(17) 0.0119(13) 0.0098(12) 0.0309(16) 0.0112(12) 0.0176(13)
F3 0.0128(11) -0.0042(10) 0.0067(10) 0.0247(13) -0.0010(11) 0.0192(12)
F4 0.0130(11) -0.0004(9) 0.0007(10) 0.0165(12) 0.0107(11) 0.0245(13)
F5 0.0245(13) -0.0095(11) 0.0010(11) 0.0234(14) 0.0050(11) 0.0192(13)
F6 0.0103(10) 0.0017(9) 0.0031(10) 0.0183(12) 0.0025(11) 0.0274(14)
F7 0.0234(14) 0.0103(13) -0.0043(14) 0.0372(19) -0.0300(17) 0.0431(20)
F8 0.0204(18) 0. -0.0024(14) 0.0252(19) 0. 0.0093(15)
F9 0.0213(19) 0. -0.0043(15) 0.0453(27) 0. 0.0134(18)
O10 0.0364(32) 0. 0.020(3) 0.0302(30) 0. 0.0509(40)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2644(1) 0. 0.1287(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1407(1) 0.2946(1) 0.3026(1) 1. 0 d
Fe1 Fe3+ 4 i 0.1754(1) 0. 0.5445(1) 1. 0 d
Fe2 Fe3+ 8 j 0.1109(1) 0.2432(1) 0.7998(1) 1. 0 d
F1 F1- 8 j 0.3852(2) 0.1312(2) 0.0323(4) 1. 0 d
F2 F1- 8 j 0.4059(2) 0.1437(3) 0.3878(4) 1. 0 d
F3 F1- 8 j 0.2767(1) 0.2413(3) 0.1884(4) 1. 0 d
F4 F1- 8 j 0.1331(3) 0.1322(2) 0.9990(4) 1. 0 d
F5 F1- 8 j 0.2383(2) 0.1171(3) 0.4548(4) 1. 0 d
F6 F1- 8 j 0.0013(1) 0.2075(2) 0.7968(4) 1. 0 d
F7 F1- 8 j 0.1104(2) 0.1198(3) 0.6193(5) 1. 0 d
F8 F1- 4 i 0.2568(2) 0. 0.7600(5) 1. 0 d
F9 F1- 4 i 0.1129(3) 0. 0.3083(6) 1. 0 d
O10 O2- 4 i 0.4610(4) 0. 0.7342(9) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
|
1000376.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000376
loop_
_publ_author_name
'Pierrard, A'
'de Kozak, A'
'Gredin, P'
'Renaudin, J'
_publ_section_title
;
The crystal structure of Pb8 Fe(II) Fe(III)2 F24: an ordered fluorite-
like compound
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1053
_journal_page_last 1057
_journal_paper_doi 10.1002/zaac.19956210627
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Pb8 Fe3 F24'
_chemical_formula_sum 'F24 Fe3 Pb8'
_chemical_name_systematic 'Octalead iron diiron(III) fluoride'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M 'C -1'
_cell_angle_alpha 89.75(2)
_cell_angle_beta 105.79(2)
_cell_angle_gamma 89.38(2)
_cell_formula_units_Z 2
_cell_length_a 20.118(3)
_cell_length_b 5.597(1)
_cell_length_c 9.440(2)
_cell_volume 1022.7
_refine_ls_R_factor_all 0.048
_cod_database_code 1000376
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0092(4) .0000(3) 0.0039(3) 0.0144(4) 0.0010(3) 0.0131(4)
Pb2 0.0089(4) 0.0001(3) 0.0033(3) 0.0145(5) .0000(3) 0.0098(4)
Pb3 0.0099(4) 0.0019(3) 0.0048(3) 0.0127(5) 0.0013(3) 0.0131(4)
Pb4 0.0070(4) 0.0006(3) 0.0018(3) 0.0126(4) 0.0005(3) 0.0095(4)
Fe1 0.0007(17) 0.0019(15) 0.0004(15) 0.0077(21) 0.0007(14) 0.0073(18)
Fe2 0.0081(14) 0.0034(10) 0.0027(11) 0.0070(13) -0.0013(10) 0.0082(12)
F1 0.0101(54) 0.0019(45) 0.0079(44) 0.0165(58) -0.0086(45) 0.0176(51)
F2 0.0101(53) 0.0104(45) 0.0052(45) 0.0184(61) 0.0093(46) 0.0177(54)
F3 0.0072(49) 0.0021(42) -0.0019(36) 0.0214(60) 0.0001(39) 0.0025(39)
F4 0.0093(55) -0.0107(52) -0.0075(48) 0.0322(75) 0.0027(56) 0.0269(60)
F5 0.0326(75) 0.0045(54) 0.0188(57) 0.0146(61) 0.0086(51) 0.0297(63)
F6 0.0130(58) 0.0123(56) 0.0047(44) 0.0504(87) -0.0072(53) 0.0132(50)
F7 0.0388(85) -0.0003(56) 0.0231(59) 0.0185(65) 0.0004(51) 0.0259(61)
F8 0.0665(114) 0.0070(69) 0.0339(73) 0.0202(69) 0.0015(56) 0.0277(66)
F9 0.0555(98) -0.004(6) 0.0159(61) 0.0112(62) 0.0009(49) 0.0199(57)
F10 0.0048(52) 0.003(5) 0.0001(44) 0.0373(77) 0.0005(54) 0.0222(56)
F11 0.0249(72) -0.0065(62) -0.0006(53) 0.0365(82) 0.0026(56) 0.0211(59)
F12 0.0112(54) -0.0064(46) 0.0033(42) 0.0215(61) -0.0005(43) 0.0095(46)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 i 0.7252(1) 0.0088(2) 0.6407(1) 1. 0 d
Pb2 Pb2+ 4 i 0.6303(1) 0.0113(1) 0.1704(1) 1. 0 d
Pb3 Pb2+ 4 i 0.8218(1) 0.0003(1) 0.1033(1) 1. 0 d
Pb4 Pb2+ 4 i 0.0865(1) 0.0029(2) 0.4373(1) 1. 0 d
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 i 0.5476(2) 0.0022(5) 0.7522(3) 1. 0 d
F1 F1- 4 i 0.7251(6) 0.2494(20) 0.1265(12) 1. 0 d
F2 F1- 4 i 0.1772 0.2451(22) 0.3918(12) 1. 0 d
F3 F1- 4 i 0.6830(6) 0.2391(20) 0.384(1) 1. 0 d
F4 F1- 4 i 0.6425(6) 0.0602(25) 0.8591(14) 1. 0 d
F5 F1- 4 i 0.9565(7) 0.2121(22) 0.3647(14) 1. 0 d
F6 F1- 4 i 0.8199(6) 0.0590(26) 0.3586(12) 1. 0 d
F7 F1- 4 i 0.4475(8) 0.2761(23) 0.1183(14) 1. 0 d
F8 F1- 4 i 0.9815(9) 0.3093(25) 0.1068(15) 1. 0 d
F9 F1- 4 i 0.4140(8) 0.1847(22) 0.3743(14) 1. 0 d
F10 F1- 4 i 0.5481(6) 0.0545(25) 0.3369(13) 1. 0 d
F11 F1- 4 i 0.9116(8) 0.0353(26) 0.8594(14) 1. 0 d
F12 F1- 4 i 0.2286(6) 0.2554(21) 0.1320(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000377.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000377
loop_
_publ_author_name
'Loiseau, T'
'Ferey, G'
_publ_section_title
;
Crystal structure of (N H4) (Ga2 (P O4)2(O H)(H2 O)),(H2 O), isotypic
with ALPO4-15
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 575
_journal_page_last 581
_journal_volume 31
_journal_year 1994
_chemical_formula_structural '(N H4) (Ga2 (P O4)2 (O H) (H2 O)) (H2 O)'
_chemical_formula_sum 'Ga2 H9 N O11 P2'
_chemical_name_systematic
;
Ammonium aquahydroxobis(phosphato)digallate hydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 102.78(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.689(1)
_cell_length_b 9.703(1)
_cell_length_c 9.788(1)
_cell_volume 897.4
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H9 Ga2 N O11 P2'
_cod_database_code 1000377
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 4 e 0.1031(1) 0.7699(1) 0.8152(1) 1. 0 d
Ga2 Ga3+ 4 e 0.1151(1) 0.5419(1) 0.1312(1) 1. 0 d
P1 P5+ 4 e 0.2065(1) 0.3137(1) 0.3666(1) 1. 0 d
P2 P5+ 4 e 0.2017(1) 0.4680(1) 0.8510(1) 1. 0 d
O1 O2- 4 e 0.0506(2) 0.2702(2) 0.3393(2) 1. 0 d
O2 O2- 4 e 0.2591(2) 0.3286(2) 0.5251(2) 1. 0 d
O3 O2- 4 e 0.2201(2) 0.4558(2) 0.2979(2) 1. 0 d
O4 O2- 4 e 0.2952(2) 0.2108(2) 0.3029(2) 1. 0 d
O5 O2- 4 e 0.7378(2) 0.0175(2) 0.5133(2) 1. 0 d
O6 O2- 4 e 0.7124(2) 0.8891(2) 0.2847(2) 1. 0 d
O7 O2- 4 e 0.5502(2) 0.0897(2) 0.2999(2) 1. 0 d
O8 O2- 4 e 0.8113(2) 0.1276(2) 0.3143(2) 1. 0 d
O9 O2- 4 e 0.1797(3) 0.1447(3) 0.9618(3) 1. 0 d
O10 O2- 4 e 0.4988(2) 0.1403(2) 0.5576(2) 1. 2 d
O11 O2- 4 e 0.0036(2) 0.0610(2) 0.1495(2) 1. 2 d
N1 N3- 4 e 0.9874(3) 0.1895(3) 0.6032(3) 1. 0 d
H1 H1+ 4 e 0.5868(62) 0.1857(59) 0.5630(61) 1. 0 d
H2 H1+ 4 e 0.6004(64) 0.4256(61) 0.7063(63) 1. 0 d
H3 H1+ 4 e 0.4367(68) 0.5089(69) 0.6034(66) 1. 0 d
H4 H1+ 4 e 0.4423(67) 0.6730(63) 0.5669(66) 1. 0 d
H5 H1+ 4 e 0.2662(62) 0.6336(62) 0.6183(67) 1. 0 d
H6 H1+ 4 e 0.5740(66) 0.3609(65) 0.1561(67) 1. 0 d
H7 H1+ 4 e 0.9213(65) 0.1297(60) 0.6137(66) 1. 0 d
H8 H1+ 4 e 0.4736(65) 0.2412(67) 0.1557(69) 1. 0 d
H9 H1+ 4 e 0.4907(64) 0.2643(66) 0.0485(68) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000378.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000378
loop_
_publ_author_name
'Maisonneuve, V'
'Evain, M'
'Payen, C'
'Cajipe, V B'
'Molinie, P'
_publ_section_title
;
Room-temperature crystal structure of the layered phase Cu(I) In(III)
P2 S6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 157
_journal_page_last 164
_journal_paper_doi 10.1016/0925-8388(94)01416-7
_journal_volume 218
_journal_year 1995
_chemical_formula_analytical 'Cu In (P2 O6)'
_chemical_formula_structural 'Cu0.975 In (P2 S6)'
_chemical_formula_sum 'Cu0.975 In P2 S6'
_chemical_name_systematic
;
Copper indium hexathiodiphosphate(IV) (1/1/1)
;
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 107.101(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0956(4)
_cell_length_b 10.5645(6)
_cell_length_c 13.6230(8)
_cell_volume 838.5
_exptl_crystal_density_meas 3.4
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'Cu.975 In P2 S6'
_cod_database_code 1000378
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0244(6) -0.0004(7) 0.0340(7) 0.0177(7) 0.001(1) 0.0126(1)
In1 0.0180(2) 0.0003(4) 0.0077(2) 0.0188(2) 0.0007(4) 0.0261(2)
P1 0.0109(8) 0.0003(8) 0.0040(7) 0.0127(9) .000(1) 0.0186(9)
P2 0.0157(9) .000(1) 0.0056(7) 0.018(1) 0.001(1) 0.0187(9)
S1 0.0152(7) -0.0011(9) 0.0099(6) 0.019(1) -0.005(1) 0.0240(9)
S2 0.0158(8) 0.0044(9) 0.0048(7) 0.0159(9) 0.002(1) 0.0243(9)
S3 0.0201(8) -0.0030(8) 0.0091(7) 0.015(1) -0.0050(9) 0.0261(9)
S4 0.0177(8) 0.003(1) 0.0105(7) 0.026(1) 0.004(1) 0.028(1)
S5 0.0210(9) -0.003(1) 0.0009(8) 0.018(1) 0.003(1) 0.023(1)
S6 0.0246(8) 0.009(1) 0.0125(7) 0.020(1) 0.008(1) 0.0276(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 4 a 0.0957(3) 0.3355(2) 0.3869(2) 0.875(4) 0 d
Cu2 Cu1+ 4 a -0.069(3) 0.335(2) 0.149(1) 0.100(4) 0 d
In1 In3+ 4 a 0. 0.00192(7) 0.25 1. 0 d
P1 P4+ 4 a 0.5686(3) 0.1690(3) 0.3491(2) 1. 0 d
P2 P4+ 4 a 0.4505(4) 0.1674(3) 0.1788(2) 1. 0 d
S1 S2- 4 a 0.2808(4) 0.1512(2) 0.3950(2) 1. 0 d
S2 S2- 4 a 0.2332(4) 0.1645(3) 0.8930(2) 1. 0 d
S3 S2- 4 a 0.7845(4) 0.0177(2) 0.3950(2) 1. 0 d
S4 S2- 4 a 0.7400(4) 0.1727(3) 0.1336(2) 1. 0 d
S5 S2- 4 a 0.7555(4) 0.1747(3) 0.6404(2) 1. 0 d
S6 S2- 4 a 0.2722(4) -0.0057(3) 0.6379(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.026
In3+ 3.000
P4+ 4.000
S2- -2.000
|
1000379.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000379
loop_
_publ_author_name
'Goutenoire, F'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Chemical twinning of the rock salt structure: Ca Tl2 O4 and Ca2 Tl2 O5,
the first two members of the new series Can Tl2 On+3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 428
_journal_page_last 434
_journal_paper_doi 10.1006/jssc.1995.1065
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Ca (Tl2 O4)'
_chemical_formula_sum 'Ca O4 Tl2'
_chemical_name_systematic 'Calcium dithallate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.3255(1)
_cell_length_b 11.022(1)
_cell_length_c 10.479(1)
_cell_volume 384.1
_refine_ls_R_factor_all 0.09
_cod_database_code 1000379
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 8 f 0. 0.3652(1) 0.0725(1) 1. 0 d
Ca1 Ca2+ 4 c 0. 0.1076(6) 0.25 1. 0 d
O1 O2- 8 f 0. 0.287(1) 0.628(1) 1. 0 d
O2 O2- 4 a 0. 0. 0. 1. 0 d
O3 O2- 4 c 0. 0.461(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1000380.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000380
loop_
_publ_author_name
'Goutenoire, F'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Chemical twinning of the rock salt structure: Ca Tl2 O4 and Ca2 Tl2O5,
the first two members of the new series Can Tl2 On+3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 428
_journal_page_last 434
_journal_paper_doi 10.1006/jssc.1995.1065
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Ca1.88 Tl2.12 O5'
_chemical_formula_sum 'Ca1.88 O5 Tl2.12'
_chemical_name_systematic 'Calcium thallium oxide (1.9/2.1/5)'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.3431(1)
_cell_length_b 11.159(1)
_cell_length_c 13.499(1)
_cell_volume 503.6
_refine_ls_R_factor_all 0.079
_cod_database_code 1000380
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 8 f 0. 0.7714(2) 0.3857(1) 0.56(2) 0 d
Ca1 Ca2+ 8 f 0. 0.7714(2) 0.3857(1) 0.44(2) 0 d
Tl2 Tl3+ 4 b 0. 0.5 0.5 1. 0 d
Ca2 Ca2+ 4 c 0. 0.0309(5) 0.25 1. 0 d
O1 O2- 8 f 0. 0.147(1) 0.0438(1) 1. 0 d
O2 O2- 8 f 0. 0.425(1) 0.1423(9) 1. 0 d
O3 O2- 4 c 0. 0.668(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 2.940
Ca2+ 2.000
O2- -2.000
|
1000381.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000381.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000381
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.07'
_chemical_formula_sum 'Nb2 O6.07 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.8/0.1/2/6.1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6829(2)
_cell_length_b 10.6829(2)
_cell_length_c 10.6829(2)
_cell_volume 1219.2
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000381
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.5131(1) 0.5131(1) 0.5131(1) 0.4825 0 d
Tl2 Tl3+ 32 e 0.5131(1) 0.5131(1) 0.5131(1) 0.0175 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3035(4) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.07 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000382.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000382
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.271'
_chemical_formula_sum 'Nb2 O6.271 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.7/0.3/2/6.3)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6418(2)
_cell_length_b 10.6418(2)
_cell_length_c 10.6418(2)
_cell_volume 1205.2
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.5097(2) 0.5097(2) 0.5097(2) 0.4323 0 d
Tl2 Tl3+ 32 e 0.5097(2) 0.5097(2) 0.5097(2) 0.0677 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3054(6) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.271 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000383.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000383
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.43'
_chemical_formula_sum 'Nb2 O6.43 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.6/0.4/2/6.4)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6399(2)
_cell_length_b 10.6399(2)
_cell_length_c 10.6399(2)
_cell_volume 1204.5
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000383
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.5087(2) 0.5087(2) 0.5087(2) 0.3925 0 d
Tl2 Tl3+ 32 e 0.5087(2) 0.5087(2) 0.5087(2) 0.1075 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3016(5) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.43 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000384.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000384
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.49'
_chemical_formula_sum 'Nb2 O6.49 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.5/0.5/2/6.5)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6397(2)
_cell_length_b 10.6397(2)
_cell_length_c 10.6397(2)
_cell_volume 1204.4
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000384
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.5070(4) 0.5070(4) 0.5070(4) 0.3775 0 d
Tl2 Tl3+ 32 e 0.5070(4) 0.5070(4) 0.5070(4) 0.1225 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3013(7) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.49 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000385.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000385
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.588'
_chemical_formula_sum 'Nb2 O6.588 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.4/0.6/2/6.6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6370(2)
_cell_length_b 10.6370(2)
_cell_length_c 10.6370(2)
_cell_volume 1203.5
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000385
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 16 d 0.5 0.5 0.5 0.706 0 d
Tl2 Tl3+ 16 d 0.5 0.5 0.5 0.294 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3027(6) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.588 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000386.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000386
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O6.648'
_chemical_formula_sum 'Nb2 O6.648 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1.4/0.6/2/6.6)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6313(2)
_cell_length_b 10.6313(2)
_cell_length_c 10.6313(2)
_cell_volume 1201.6
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000386
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 16 d 0.5 0.5 0.5 0.676 0 d
Tl2 Tl3+ 16 d 0.5 0.5 0.5 0.324 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.2973(7) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.648 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000387.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000387
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Lacorre, P'
_publ_section_title
;
Tl2 Nb2 O6+x (0<x<1): a continuous cubic pyrochlore type solid solution
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 575
_journal_page_last 584
_journal_paper_doi 10.1006/jssc.1995.1087
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Tl2 Nb2 O7'
_chemical_formula_sum 'Nb2 O7 Tl2'
_chemical_name_systematic
;
Thallium Thallium(III) niobium oxide (1/1/2/7)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.6220(2)
_cell_length_b 10.6220(2)
_cell_length_c 10.6220(2)
_cell_volume 1198.4
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000387
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 16 d 0.5 0.5 0.5 0.5 0 d
Tl2 Tl3+ 16 d 0.5 0.5 0.5 0.5 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.2925(5) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1000388.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000388
loop_
_publ_author_name
'Goutenoire, F'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
The calcium thallate Ca3 Tl2 O6, third member of the series Can Tl2 On+3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 508
_journal_page_last 513
_journal_paper_doi 10.1006/jssc.1995.1166
_journal_volume 115
_journal_year 1995
_chemical_formula_structural '(Ca2.8 Tl0.2) (Tl2 O6)'
_chemical_formula_sum 'Ca2.8 O6 Tl2.2'
_chemical_name_systematic 'Tricalcium dithallate'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.248(2)
_cell_length_b 16.51299(200)
_cell_length_c 3.3329(3)
_cell_volume 619.0
_refine_ls_R_factor_all 0.048
_cod_database_code 1000388
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 g 0.1346(2) 0.04572(3) 0. 1. 0 d
Tl2 Tl3+ 4 g 0.0852(2) 0.6491(1) 0. 1. 0 d
Ca1 Ca2+ 4 h 0.1703(5) 0.2264(3) 0.5 0.90(5) 0 d
Tl3 Tl3+ 4 h 0.1703(5) 0.2264(3) 0.5 0.10(5) 0 d
Ca2 Ca2+ 4 h 0.1349(5) 0.4592(4) 0.5 0.90(5) 0 d
Tl4 Tl3+ 4 h 0.1349(5) 0.4592(4) 0.5 0.10(5) 0 d
Ca3 Ca2+ 4 h 0.3936(6) 0.3548(5) 0.5 1. 0 d
O1 O2- 4 g 0.053(2) 0.157(2) 0. 1. 0 d
O2 O2- 2 c 0.5 0. 0. 1. 0 d
O3 O2- 4 g 0.275(2) 0.429(1) 0. 1. 0 d
O4 O2- 2 b 0. 0. 0.5 1. 0 d
O5 O2- 4 h 0.289(2) 0.091(2) 0.5 1. 0 d
O6 O2- 4 h 0.046(2) 0.332(1) 0.5 1. 0 d
O7 O2- 4 g 0.305(2) 0.263(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
O2- -2.033
|
1000389.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000389
loop_
_publ_author_name
'Maguer, J - J'
'Courbion, G'
'Schriewer-Poettgen, M S'
'Fompeyrine, J'
'Darriet, J'
_publ_section_title
;
Synthesis, structural study, and magnetic behavior of a new
chlorofluoride family: Ba2 M2 F7 Cl and Ba2 M M' F7 Cl (M,M'=
Mn(2+),Fe(2+),Co(2+),Ni(2+),Zn(2+))
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 98
_journal_page_last 111
_journal_paper_doi 10.1006/jssc.1995.1108
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Ba2 (Zn2 F7 Cl)'
_chemical_formula_sum 'Ba2 Cl F7 Zn2'
_chemical_name_systematic 'Dibarium phyllo-heptafluorochlorodizincate'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.85(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.700(2)
_cell_length_b 5.801(2)
_cell_length_c 8.939(2)
_cell_volume 382.1
_refine_ls_R_factor_all 0.028
_cod_database_code 1000389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0114(3) 0. 0.0029(2) 0.0084(3) 0. 0.0091(3)
Ba2 0.0139(3) 0. 0.0024(2) 0.0091(3) 0. 0.0076(3)
Zn1 0.0072(5) 0. 0.0007(4) 0.0083(6) 0. 0.0108(6)
Zn2 0.0078(5) 0. 0.0026(4) 0.0079(6) 0. 0.0125(6)
Cl1 0.0164(10) 0. 0.0052(9) 0.0126(12) 0. 0.0145(11)
F1 0.0179(20) -0.0017(18) 0.0057(16) 0.0137(25) -0.0025(18) 0.0148(22)
F2 0.0328(26) 0.0269(27) 0.0079(21) 0.0375(36) 0.0044(24) 0.0216(26)
F3 0.0152(19) -0.0058(17) 0.0040(15) 0.0117(24) -0.0043(17) 0.0116(21)
F4 0.0213(32) 0. 0.0131(27) 0.0143(33) 0. 0.0189(33)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.3317(1) 0.25 0.5871(1) 1. 0 d
Ba2 Ba2+ 2 e 0.3047(1) 0.25 0.0750(1) 1. 0 d
Zn1 Zn2+ 2 e 0.8274(1) 0.25 0.7354(1) 1. 0 d
Zn2 Zn2+ 2 e 0.8184(2) 0.25 0.1732(1) 1. 0 d
Cl1 Cl1- 2 e 0.8825(3) 0.25 0.4701(3) 1. 0 d
F1 F1- 4 f 0.6302(6) 0.0072(9) 0.1608(5) 1. 0 d
F2 F1- 4 f 0.0052(8) 0.0002(12) 0.8274(6) 1. 0 d
F3 F1- 4 f 0.6397(6) 0.0028(9) 0.6552(5) 1. 0 d
F4 F1- 2 e 0.7473(9) 0.25 0.9346(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000390.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000390
loop_
_publ_author_name
'Maguer, J - J'
'Courbion, G'
'Schriewer-Poettgen, M S'
'Fompeyrine, J'
'Darriet, J'
_publ_section_title
;
Synthesis, structural study, and magnetic behavior of a new
chlorofluoride family: Ba2 M2 F7 Cl and Ba2 M M' F7 Cl (M,M'=
Mn(2+),Fe(2+),Co(2+),Ni(2+),Zn(2+))
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 98
_journal_page_last 111
_journal_paper_doi 10.1006/jssc.1995.1108
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Ba2 (Co2 F7 Cl)'
_chemical_formula_sum 'Ba2 Cl Co2 F7'
_chemical_name_systematic
;
Dibarium phyllo-heptafluorochlorodicobaltate
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.88(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.692(3)
_cell_length_b 5.783(2)
_cell_length_c 8.945(2)
_cell_volume 380.8
_exptl_crystal_density_meas 4.88
_refine_ls_R_factor_all 0.036
_cod_database_code 1000390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0115(3) 0. 0.0029(2) 0.0099(4) 0. 0.0086(3)
Ba2 0.0128(3) 0. 0.0029(2) 0.0094(4) 0. 0.0086(3)
Co1 0.0082(5) 0. 0.0031(5) 0.0090(6) 0. 0.0094(5)
Co2 0.0092(5) 0. 0.0033(5) 0.0077(6) 0. 0.0087(5)
Cl1 0.0186(10) 0. 0.0060(8) 0.012(1) 0. 0.0119(9)
F1 0.0194(19) -0.0050(19) 0.0037(15) 0.0147(26) 0.0024(18) 0.0120(16)
F2 0.0258(21) 0.0259(23) 0.0056(16) 0.0386(29) 0.0057(20) 0.0184(17)
F3 0.0134(18) -0.0023(17) 0.0055(15) 0.0113(24) -0.0039(16) 0.0135(17)
F4 0.0093(25) 0. 0.0038(21) 0.0251(32) 0. 0.0097(23)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.3303(1) 0.25 0.5872(1) 1. 0 d
Ba2 Ba2+ 2 e 0.3024(1) 0.25 0.0742(1) 1. 0 d
Co1 Co2+ 2 e 0.8261(2) 0.25 0.7339(1) 1. 0 d
Co2 Co2+ 2 e 0.8181(2) 0.25 0.1746(1) 1. 0 d
Cl1 Cl1- 2 e 0.8817(3) 0.25 0.4693(3) 1. 0 d
F1 F1- 4 f 0.6300(5) 0.0061(10) 0.1604(4) 1. 0 d
F2 F1- 4 f 0.0046(5) 0.0013(9) 0.8279(4) 1. 0 d
F3 F1- 4 f 0.6380(4) 0.0037(10) 0.6544(4) 1. 0 d
F4 F1- 2 e 0.7465(7) 0.25 0.9341(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000391.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000391
loop_
_publ_author_name
'Maguer, J - J'
'Courbion, G'
'Schriewer-Poettgen, M S'
'Fompeyrine, J'
'Darriet, J'
_publ_section_title
;
Synthesis, structural study, and magnetic behavior of a new
chlorofluoride family: Ba2 M2 F7 Cl and Ba2 M M' F7 Cl (M,M'=
Mn(2+),Fe(2+),Co(2+),Ni(2+),Zn(2+))
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 98
_journal_page_last 111
_journal_paper_doi 10.1006/jssc.1995.1108
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Ba2 (Mn Ni F7 Cl)'
_chemical_formula_sum 'Ba2 Cl F7 Mn Ni'
_chemical_name_systematic
;
Dibarium phyllo-heptafluorochloromanganoniccolate
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.64(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.766(3)
_cell_length_b 5.844(1)
_cell_length_c 8.932(4)
_cell_volume 388.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1000391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.3285(2) 0.25 0.5851(4) 1. 0 d
Ba2 Ba2+ 2 e 0.3134(2) 0.25 0.0769(4) 1. 0 d
Mn1 Mn2+ 2 e 0.8331(5) 0.25 0.7358(6) 1. 0 d
Ni1 Ni2+ 2 e 0.8136(6) 0.25 0.1785(8) 1. 0 d
Cl1 Cl1- 2 e 0.8818(6) 0.25 0.4706(12) 1. 0 d
F1 F1- 4 f 0.6405(11) 0.0070(16) 0.1638(20) 1. 0 d
F2 F1- 4 f -0.0250(12) -0.0413(16) 0.8230(7) 1. 0 d
F3 F1- 4 f 0.6342(11) -0.0097(16) 0.6571(20) 1. 0 d
F4 F1- 2 e 0.7467(11) 0.25 0.9432(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Ni2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000392.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000392
loop_
_publ_author_name
'Caignaert, V'
'Hervieu, M'
'Goutenoire, F'
'Raveau, B'
_publ_section_title
;
New thallium oxycarbonates built up from rock salt layers: A4 Tl2 C O3
O6 (A=Ca,Sr,Ba)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 328
_journal_paper_doi 10.1006/jssc.1995.1221
_journal_volume 116
_journal_year 1995
_chemical_formula_structural 'Ca4 Tl2 (C O3) O6'
_chemical_formula_sum 'C Ca4 O9 Tl2'
_chemical_name_systematic 'Tetracalcium dithallium carbonate hexaoxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.77944(4)
_cell_length_b 4.77944(4)
_cell_length_c 18.21109(20)
_cell_volume 416.0
_refine_ls_R_factor_all 0.042
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ca4 O9 Tl2'
to 'C Ca4 O9 Tl2'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000392
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 e 0. 0. 0.25268(7) 1. 0 d
Ca1 Ca2+ 8 g 0. 0.5 0.1082(1) 1. 0 d
O1 O2- 4 d 0. 0.5 0.25 1. 0 d
O2 O2- 4 e 0. 0. 0.1367(9) 1. 0 d
O3 O2- 4 e 0. 0. 0.6309(9) 1. 0 d
C1 C4+ 2 a 0. 0. 0. 1. 0 d
O4 O2- 16 l 0.163(6) 0.236(8) 0. 0.25 0 d
O5 O2- 8 i 0. 0.24(1) 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
O2- -2.000
C4+ 4.000
|
1000393.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000393
loop_
_publ_author_name
'Crosnier-Lopez, M - P'
'Duroy, H'
'Fourquet, J - L'
'Laligant, Y'
_publ_section_title
;
Synthesis and crystal structure of Ba3 Ta O F9
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 457
_journal_page_last 468
_journal_volume 92
_journal_year 1995
_chemical_formula_structural 'Ba3 Ta O F9'
_chemical_formula_sum 'Ba3 F9 O Ta'
_chemical_name_systematic 'Tribarium tantalum oxide nonafluoride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9422(5)
_cell_length_b 26.39499(300)
_cell_length_c 5.9590(5)
_cell_volume 934.6
_refine_ls_R_factor_all 0.042
_cod_database_code 1000393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ta1 0.0291(4) 0. 0. 0.0261(4) 0. 0.0229(4)
Ba1 0.0535(9) 0. 0. 0.0179(5) 0. 0.0561(9)
Ba2 0.0182(4) 0. 0. 0.0185(5) 0. 0.0239(5)
Ba3 0.0245(5) 0. 0. 0.0221(5) 0. 0.0165(4)
O1 0.0165(29) 0. 0. 0.0376(39) 0.0015(28) 0.0152(30)
F1 0.0165(29) 0. 0. 0.0376(39) 0. 0.0152(30)
F2 0.0951(153) 0. 0. 0.0323(83) 0. 0.0793(134)
F3 0.1300(104) -0.0202(80) 0.0926(94) 0.1286(93) -0.0142(79) 0.1078(94)
F4 0.1557(329) 0. 0. 0.0266(115) 0. 0.2365(480)
F5 0.1309(159) -0.0136(91) 0.0752(140) 0.0307(69) 0.0063(89) 0.1169(158)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 c 0. 0.16318(3) 0.25 1. 0 d
Ba1 Ba2+ 4 c 0. 0.31269(5) 0.25 1. 0 d
Ba2 Ba2+ 4 c 0. 0.55842(4) 0.25 1. 0 d
Ba3 Ba2+ 4 c 0. 0.94031(4) 0.25 1. 0 d
O1 O2- 8 e 0.246(1) 0. 0. 0.5 0 d
F1 F1- 8 e 0.246(1) 0. 0. 0.5 0 d
F2 F1- 4 c 0. 0.0867(6) 0.25 1. 0 d
F3 F1- 16 h 0.228(2) 0.1390(5) 0.0232(20) 1. 0 d
F4 F1- 4 c 0. 0.4110(8) 0.25 1. 0 d
F5 F1- 16 h 0.151(4) 0.2187(5) 0.0961(38) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Ba2+ 2.000
O2- -2.000
F1- -1.000
|
1000394.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000394
loop_
_publ_author_name
'Leblanc, M'
'Mercier, N'
'Attfield, J - P'
_publ_section_title
;
Revision of the structure of Ba Cu (C O3) F2 by neutron diffraction
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 535
_journal_page_last 538
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Ba Cu (C O3) F2'
_chemical_formula_sum 'C Ba Cu F2 O3'
_chemical_name_systematic 'Barium copper carbonate difluoride'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.8866(6)
_cell_length_b 8.531(1)
_cell_length_c 9.582(1)
_cell_volume 399.5
_refine_ls_R_factor_all 0.017
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba Cu F2 O3'
to 'C Ba Cu F2 O3'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1000394
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.2733(5) 0.25 0. 1. 0 d
Cu1 Cu2+ 4 d 0.7521(4) 0.4139(3) 0.25 1. 0 d
F1 F1- 8 e 0.7599(4) 0.4144(3) 0.4489(1) 1. 0 d
C1 C4+ 4 d 0.2117(4) 0.5843(4) 0.25 1. 0 d
O1 O2- 4 d 0.2851(5) 0.4410(3) 0.25 1. 0 d
O2 O2- 4 d -0.0480(4) 0.6171(3) 0.25 1. 0 d
O3 O2- 4 d 0.6183(5) 0.1957(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
C4+ 4.000
O2- -2.000
|
1000395.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000395.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000395
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
'Antic-Fidancev, E'
'Lemaitre-Blaise, M'
'Porcher, P'
_publ_section_title
;
Structure and optical properties of K Gd (C O3) F2 : Eu(3+)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 198
_journal_page_last 202
_journal_paper_doi 10.1016/0925-8388(94)07093-8
_journal_volume 225
_journal_year 1995
_chemical_formula_structural 'K Gd (C O3) F2'
_chemical_formula_sum 'C F2 Gd K O3'
_chemical_name_systematic 'Potassium gadolinium carbonate difluoride'
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 7.006(2)
_cell_length_b 11.181(3)
_cell_length_c 21.86499(600)
_cell_volume 1712.8
_refine_ls_R_factor_all 0.028
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'F2 Gd K O3'
to 'C F2 Gd K O3'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1000395
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0057(1) 0. -0.0006(1) 0.0067(1) 0. 0.0063(1)
Gd1 0.0194(7) 0.0045(8) 0. 0.0131(5) 0. 0.0181(6)
F1 0.0191(23) -0.0004(24) 0. 0.0119(17) 0. 0.0050(15)
C1 0.0131(25) -0.0055(27) 0. 0.0086(20) 0. 0.0088(20)
O1 0.0137(15) 0.0012(18) 0.0032(12) 0.0174(13) 0.0026(15) 0.0105(12)
O2 0.0098(14) 0.0036(13) -0.0073(16) 0.0149(13) -0.0149(14) 0.0390(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 16 g 0.125 0.125 0.2075(1) 1. 0 d
Gd1 Gd3+ 16 f 0.125 0.4424(1) 0.125 1. 0 d
F1 F1- 32 h 0.8106(6) 0.7708(3) 0.1090(2) 1. 0 d
C1 C4+ 16 g 0.125 0.125 0.5030(3) 1. 0 d
O1 O2- 16 g 0.125 0.125 0.5627(2) 1. 0 d
O2 O2- 32 h 0.7849(6) 0.6242(4) 0.4744(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Gd3+ 3.000
F1- -1.000
C4+ 4.000
O2- -2.000
|
1000396.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000396
loop_
_publ_author_name
'Auray, M'
'Quarton, M'
'Leblanc, M'
_publ_section_title 'Zirconium tungstate'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2210
_journal_page_last 2213
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Zr (W O4)2'
_chemical_formula_sum 'O8 W2 Zr'
_chemical_name_systematic 'Zirconium tungstate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.1546(2)
_cell_length_b 9.1546(2)
_cell_length_c 9.1546(2)
_cell_volume 767.2
_exptl_crystal_density_meas 4.9(5)
_refine_ls_R_factor_all 0.027
_cod_database_code 1000396
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0.7515(3) 0.7515(3) 0.7515(3) 1. 0 d
W1 W6+ 4 a 0.3509(3) 0.3509(3) 0.3509(3) 1. 0 d
W2 W6+ 4 a 0.0913(3) 0.0913(3) 0.0913(3) 1. 0 d
O1 O2- 4 a 0.2414(4) 0.2414(4) 0.2414(4) 1. 0 d
O2 O2- 4 a 0.9833(3) 0.9833(3) 0.9833(3) 1. 0 d
O3 O2- 12 b 0.3058(3) 0.3200(4) 0.5381(3) 1. 0 d
O4 O2- 12 b 0.1974(3) 0.1883(4) 0.9573(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
W6+ 6.000
O2- -2.000
|
1000397.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000397
loop_
_publ_author_name
'Fompeyrine, J'
'Nazabal, V'
'Darriet, J'
'Courbion, G'
_publ_section_title
;
Ba5 Cu4 F17 Cl: a new copper chlorofluoride with chains structure.
Structural and magnetic properties
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 977
_journal_page_last 995
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Ba5 Cu4 F17 Cl'
_chemical_formula_sum 'Ba5 Cl Cu4 F17'
_chemical_name_systematic 'Barium copper fluoride chloride (5/4/17/1)'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 10.731(1)
_cell_length_b 10.731(1)
_cell_length_c 12.803(2)
_cell_volume 1276.8
_refine_ls_R_factor_all 0.034
_cod_database_code 1000397
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0084(2) 0.0044(1) 0. 0.0087(3) 0. 0.0115(3)
Ba2 0.0098(2) 0.0049(1) 0. 0.0098(2) 0. 0.0076(2)
Ba3 0.0104(2) 0.0046(1) -0.0017(1) 0.0091(2) 0. 0.0110(2)
Ba4 0.0109(2) 0.0054(1) 0. 0.0109(2) 0. 0.0064(3)
Cu1 0.0131(5) 0.0120(4) 0. 0.0238(8) 0. 0.0058(6)
Cu2 0.0158(5) 0.0045(3) 0. 0.0090(6) 0. 0.0071(6)
Cu3 0.0088(3) 0.0040(2) 0.0007(3) 0.0079(4) 0. 0.0088(4)
Cl1 0.0129(14) 0.0064(7) 0. 0.0129(14) 0. 0.0421(34)
Cl2 0.0169(10) 0.0084(5) 0. 0.0169(10) 0. 0.0183(16)
F1 0.0202(20) 0.0083(17) 0.0003(14) 0.0130(17) -0.0017(14) 0.0162(15)
F2 0.0119(16) 0.0057(15) 0.0003(13) 0.0130(17) 0.0018(14) 0.0132(15)
F3 0.0118(25) 0.0015(20) 0. 0.0107(25) 0. 0.0184(24)
F4 0.0207(20) 0.0160(18) 0.0036(18) 0.0321(36) 0. 0.0088(21)
F5 0.0208(20) 0.0105(14) -0.0012(18) 0.0210(29) 0. 0.0059(19)
F6 0.0135(25) 0.0115(22) 0. 0.0150(25) 0. 0.0119(20)
F7 0.0160(28) 0.0098(23) 0. 0.0196(45) 0. 0.0221(41)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 f 0.7571(7) 0. 0. 1. 0 d
Ba2 Ba2+ 4 h 0.3333 0.6667 0.1623(1) 1. 0 d
Ba3 Ba2+ 6 i 0.2690(5) 0. 0.6928(1) 1. 0 d
Ba4 Ba2+ 2 d 0.3333 0.6667 0.5 1. 0 d
Cu1 Cu2+ 3 f 0.4238(2) 0. 0. 1. 0 d
Cu2 Cu2+ 3 g 0.7582(2) 0. 0.5 1. 0 d
Cu3 Cu2+ 6 i 0.5969(1) 0. 0.2648(1) 1. 0 d
Cl1 Cl1- 1 b 0. 0. 0.5 1. 0 d
Cl2 Cl1- 2 e 0. 0. 0.8345(3) 1. 0 d
F1 F1- 12 l 0.5726(6) 0.1449(5) 0.3358(5) 1. 0 d
F2 F1- 12 l 0.7589(5) 0.1460(5) 0.1884(3) 1. 0 d
F3 F1- 6 k 0.6322(7) 0.7959(7) 0.5 1. 0 d
F4 F1- 6 i 0.4322(6) 0. 0.1490(5) 1. 0 d
F5 F1- 6 i 0.7708(6) 0. 0.3557(5) 1. 0 d
F6 F1- 6 j 0.5309(6) 0.3686(6) 0. 1. 0 d
F7 F1- 3 f 0.2459(9) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000398.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000398
loop_
_publ_author_name
'Hemon-Ribaud, A'
'Crosnier-Lopez, M P'
'Fourquet, J L'
'Courbion, G'
_publ_section_title
;
On new fluorides with the jarlite-type structure: crystal structures of
Na2 Sr7 Al6 F34, Na2 Sr6 Zn Fe6 F34 and Ba7 Ga6 (F, OH)32 . 2H2O
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 155
_journal_page_last 163
_journal_paper_doi 10.1016/0022-1139(93)03035-K
_journal_volume 68
_journal_year 1994
_chemical_formula_structural 'Sr7 (Na2 Al6 F34)'
_chemical_formula_sum 'Al6 F34 Na2 Sr7'
_chemical_name_systematic
;
Strontium sodium aluminium fluoride (7/2/6/34)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.23(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.07199(300)
_cell_length_b 10.822(1)
_cell_length_c 7.258(1)
_cell_volume 1238.2
_refine_ls_R_factor_all 0.026
_cod_database_code 1000398
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0062(1) 0. 0.0007(1) 0.0105(1) 0. 0.0122(1)
Sr2 0.0097(1) 0. 0.0027(1) 0.0097(1) 0. 0.0128(1)
Sr3 0.0077(1) 0.0016 0.0012 0.0116(1) -0.0003 0.0090(1)
Al1 0.0082(3) 0. 0.0018(2) 0.0065(2) 0. 0.0060(3)
Al2 0.0067(2) 0.0004(1) 0.0020(1) 0.0074(2) 0.0001(1) 0.0061(2)
Na1 0.0078(5) 0. 0.0033(4) 0.0104(5) 0. 0.0088(6)
Na2 0.0133(7) 0. -0.0017(5) 0.0260(9) 0. 0.0119(7)
F1 0.149(4) -0.0001(3) 0.0035(3) 0.0102(4) -0.0025(3) 0.0110(4)
F2 0.0217(5) 0.0079(4) 0.0071(4) 0.0223(5) 0.0082(4) 0.0128(5)
F3 0.0083(3) -0.0008(3) 0.0035(3) 0.0154(4) -0.0001(3) 0.0132(4)
F4 0.0109(4) .0000(3) 0.0023(3) 0.0117(4) 0.0057(3) 0.0152(5)
F5 0.0143(4) -0.0055(4) 0.0016(4) 0.0161(5) 0.0061(4) 0.0174(5)
F6 0.0077(3) 0.0013(3) 0.0026(3) 0.0210(5) -0.0008(4) 0.0171(5)
F7 0.0124(4) 0.0047(4) -0.0011(4) 0.0203(5) -0.0146(5) 0.0251(6)
F8 0.0101(5) 0. -0.0011(5) 0.0168(6) 0. 0.0101(6)
F9 0.0189(7) 0. -0.0020(6) 0.0262(9) 0. 0.0087(7)
F10 0.0129(6) 0. 0.0023(5) 0.0103(5) 0. 0.0104(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
Sr2 Sr2+ 4 i 0.26095(1) 0. 0.12281(3) 1. 0 d
Sr3 Sr2+ 8 j 0.14543(1) 0.30113(1) 0.30265(2) 1. 0 d
Al1 Al3+ 4 i 0.16876(4) 0. 0.5441(1) 1. 0 d
Al2 Al3+ 8 j 0.11009(3) 0.2428(1) 0.7991(1) 1. 0 d
Na1 Na1+ 2 d 0. 0.5 0.5 1. 0 d
Na2 Na1+ 2 b 0. 0.5 0. 1. 0 d
F1 F1- 8 j 0.3836(1) 0.1306(1) 0.0354(2) 1. 0 d
F2 F1- 8 j 0.4052(1) 0.1487(1) 0.3899(2) 1. 0 d
F3 F1- 8 j 0.2783(1) 0.2409(1) 0.1883(2) 1. 0 d
F4 F1- 8 j 0.1305(1) 0.1323(1) 0.9943(2) 1. 0 d
F5 F1- 8 j 0.2312(1) 0.1165(1) 0.4570(2) 1. 0 d
F6 F1- 8 j 0.0002(1) 0.2210(1) 0.7955(2) 1. 0 d
F7 F1- 8 j 0.1066(1) 0.1171(1) 0.6292(2) 1. 0 d
F8 F1- 4 i 0.2462(1) 0. 0.7622(2) 1. 0 d
F9 F1- 4 i 0.1020(1) 0. 0.3167(3) 1. 0 d
F10 F1- 4 i 0.4235(1) 0. 0.7188(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Al3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000399.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000399
loop_
_publ_author_name
'Hemon-Ribaud, A'
'Crosnier-Lopez, M P'
'Fourquet, J L'
'Courbion, G'
_publ_section_title
;
On new fluorides with the jarlite-type structure: crystal structures of
Na2 Sr7 Al6 F34, Na2 Sr6 Zn Fe6 F34 and Ba7 Ga6 (F, OH)32 . 2H2O
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 155
_journal_page_last 163
_journal_paper_doi 10.1016/0022-1139(93)03035-K
_journal_volume 68
_journal_year 1994
_chemical_formula_structural 'Ba7 Ga6 (F0.5 (O H)0.5)32 (H2 O)2'
_chemical_formula_sum 'Ba7 F16 Ga6 H20 O18'
_chemical_name_systematic
;
Barium gallium fluoride hydroxide hydrate (7/6/16/16/2)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.28(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.90799(200)
_cell_length_b 11.406(1)
_cell_length_c 7.542(1)
_cell_volume 1426.4
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H20 Ba7 F16 Ga6 O18'
_cod_database_code 1000399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0101(3) 0. 0.0014(3) 0.0081(3) 0. 0.0131(3)
Ba2 0.0138(2) 0. 0.0043(2) 0.0102(2) 0. 0.0133(2)
Ba3 0.0147(2) -0.0015(1) 0.0027(1) 0.0190(2) -0.0017(2) 0.0142(2)
Ga1 0.0130(4) 0. 0.0023(3) 0.0077(4) 0. 0.0081(4)
Ga2 0.0127(3) -0.0006(2) 0.0049(2) 0.0081(3) 0.0002(2) 0.0113(3)
F1 0.0227(21) -0.0013(15) 0.0085(16) 0.0096(17) -0.0047(15) 0.0148(18)
F2 0.0384(27) 0.0074(21) 0.0116(20) 0.0292(27) 0.0119(20) 0.0195(22)
F3 0.0167(18) -0.0031(16) 0.0117(17) 0.0198(21) -0.0024(18) 0.0240(22)
F4 0.0163(18) -0.0028(15) 0.0026(16) 0.0121(18) 0.0067(16) 0.0218(20)
F5 0.0273(22) 0.0019(17) 0.0044(17) 0.0164(21) -0.0078(17) 0.0198(20)
F6 0.0150(17) 0.0001(16) 0.0049(16) 0.0202(21) 0.0014(18) 0.0234(21)
F7 0.0250(22) 0.0054(20) 0.0090(21) 0.0274(27) -0.0181(24) 0.0399(30)
F8 0.0191(28) 0. 0.0001(22) 0.0216(31) 0. 0.0106(26)
F9 0.0292(34) 0. -0.0066(26) 0.0357(41) 0. 0.0125(29)
O1 0.0227(21) -0.0013(15) 0.0085(16) 0.0096(17) -0.0047(15) 0.0148(18)
O2 0.0384(27) 0.0074(21) 0.0116(20) 0.0292(27) 0.0119(20) 0.0195(22)
O3 0.0167(18) -0.0031(16) 0.0117(17) 0.0198(21) -0.0024(18) 0.0240(22)
O4 0.0163(18) -0.0028(15) 0.0026(16) 0.0121(18) 0.0067(16) 0.0218(20)
O5 0.0273(22) 0.0019(17) 0.0044(17) 0.0164(21) -0.0078(17) 0.0198(20)
O6 0.0150(17) 0.0001(16) 0.0049(16) 0.0202(21) 0.0014(18) 0.0234(21)
O7 0.0250(22) 0.0054(20) 0.0090(21) 0.0274(27) -0.0181(24) 0.0399(30)
O8 0.0191(28) 0. 0.0001(22) 0.0216(31) 0. 0.0106(26)
O9 0.0292(34) 0. -0.0066(26) 0.0357(41) 0. 0.0125(29)
O10 0.0339(49) 0. 0.0108(47) 0.0209(44) 0. 0.0579(69)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2660(1) 0. 0.1324(3) 1. 0 d
Ba3 Ba2+ 8 j 0.1408(1) 0.2946(1) 0.3037(2) 1. 0 d
Ga1 Ga3+ 4 i 0.1741(1) 0. 0.5469(1) 1. 0 d
Ga2 Ga3+ 8 j 0.1114(1) 0.2414(1) 0.7992(1) 1. 0 d
F1 F1- 8 j 0.3852(3) 0.1345(4) 0.0347(6) 0.5 0 d
F2 F1- 8 j 0.4056(3) 0.1458(5) 0.3868(6) 0.5 0 d
F3 F1- 8 j 0.2781(2) 0.2424(4) 0.1912(6) 0.5 0 d
F4 F1- 8 j 0.1331(2) 0.1331(4) 0.9963(6) 0.5 0 d
F5 F1- 8 j 0.2362(3) 0.1151(4) 0.4569(6) 0.5 0 d
F6 F1- 8 j 0.0029(2) 0.2084(4) 0.7939(6) 0.5 0 d
F7 F1- 8 j 0.1098(3) 0.1187(5) 0.6195(7) 0.5 0 d
F8 F1- 4 i 0.2533(4) 0. 0.7598(8) 0.5 0 d
F9 F1- 4 i 0.1098(4) 0. 0.3134(9) 0.5 0 d
O1 O2- 8 j 0.3852(3) 0.1345(4) 0.0347(6) 0.5 1 d
O2 O2- 8 j 0.4056(3) 0.1458(5) 0.3868(6) 0.5 1 d
O3 O2- 8 j 0.2781(2) 0.2424(4) 0.1912(6) 0.5 1 d
O4 O2- 8 j 0.1331(2) 0.1331(4) 0.9963(6) 0.5 1 d
O5 O2- 8 j 0.2362(3) 0.1151(4) 0.4569(6) 0.5 1 d
O6 O2- 8 j 0.0029(2) 0.2084(4) 0.7939(6) 0.5 1 d
O7 O2- 8 j 0.1098(3) 0.1187(5) 0.6195(7) 0.5 1 d
O8 O2- 4 i 0.2533(4) 0. 0.7598(8) 0.5 1 d
O9 O2- 4 i 0.1098(4) 0. 0.3134(9) 0.5 1 d
O10 O2- 4 i 0.4616(6) 0. 0.7350(15) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ga3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
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