file_name
stringlengths 11
11
| content
stringlengths 1.16k
56.6M
|
---|---|
1000400.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000400.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_1000400
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 '(Sr6.04 Na0.96) (Na Zn Fe6 F34)'
_chemical_formula_sum 'F34 Fe6 Na1.96 Sr6.04 Zn'
_chemical_name_systematic
;
Strontium sodium zinc iron fluoride (6/2/1/6/34)
;
_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 101.72(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.16699(300)
_cell_length_b 11.013(1)
_cell_length_c 15.090(2)
_cell_volume 2630.7
_refine_ls_R_factor_all 0.067
_cod_database_code 1000400
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 0.0103(6) 0.0012(7) -0.0013(5) 0.0127(6) -0.0009(7) 0.0184(7)
Sr2 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7)
Na1 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7)
Sr3 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8)
Na2 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8)
Sr4 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8)
Na3 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8)
Fe1 0.0173(7) 0.0009(7) 0.0037(5) 0.0051(6) -0.0003(6) 0.0087(6)
Fe2 0.0114(8) 0.0004(5) 0.0016(7) 0.0039(6) 0.0001(5) 0.0097(8)
Fe3 0.0121(8) 0.0008(6) 0.0009(7) 0.0046(6) -0.0001(6) 0.0089(8)
Zn1 0.0237(10) 0. 0.0045(8) 0.0171(10) 0. 0.0211(10)
Na4 0.0202(35) -0.0001(41) -0.0004(27) 0.0249(38) -0.002(4) 0.0171(33)
F1 0.0233(47) -0.0007(28) 0.0051(37) 0.0068(29) -0.0056(27) 0.0147(39)
F2 0.0226(46) -0.0013(28) 0.0019(36) 0.0048(28) -0.0020(27) 0.0158(39)
F3 0.0211(44) 0.0025(35) -0.0036(36) 0.0235(42) 0.0162(36) 0.0232(46)
F4 0.0530(74) 0.0099(45) 0.0152(52) 0.0206(43) 0.0172(39) 0.0246(51)
F5 0.0167(41) -0.0015(35) 0.0042(34) 0.0260(42) -0.0003(36) 0.0171(40)
F6 0.0219(47) -0.0054(32) 0.0042(38) 0.0163(37) -0.0048(33) 0.0234(46)
F7 0.0185(39) 0.0008(27) 0.0005(33) 0.0059(28) 0.0071(27) 0.0219(42)
F8 0.0224(44) 0.0003(30) 0.0043(37) 0.0100(32) 0.0117(31) 0.0270(46)
F9 0.0261(49) -0.0094(38) 0.0089(42) 0.0259(46) 0.0139(41) 0.0348(54)
F10 0.0281(49) -0.0061(33) 0.0069(40) 0.0151(37) 0.0066(34) 0.0285(48)
F11 0.0142(40) -0.0001(31) 0.0046(37) 0.0175(37) 0.0014(34) 0.0307(50)
F12 0.0146(43) 0.0039(35) 0.0022(40) 0.0262(45) 0.0044(41) 0.0350(56)
F13 0.0186(40) -0.0018(31) 0.0052(36) 0.0186(38) -0.0196(36) 0.0312(48)
F14 0.0282(47) 0.0071(32) 0.0011(37) 0.0119(33) -0.0082(31) 0.0234(43)
F15 0.0200(34) 0.0027(33) -0.0018(26) 0.0149(33) 0.0007(32) 0.0151(31)
F16 0.0467(60) 0.0076(50) -0.0045(37) 0.0306(51) 0.0030(43) 0.0175(38)
F17 0.0207(34) -0.0053(36) -0.0025(24) 0.0141(30) 0.0017(33) 0.0121(28)
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. 0. 0. 1. 0 d
Sr2 Sr2+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.78(1) 0 d
Na1 Na1+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.22(1) 0 d
Sr3 Sr2+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.88(1) 0 d
Na2 Na1+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.12(1) 0 d
Sr4 Sr2+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.86(1) 0 d
Na3 Na1+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.14(1) 0 d
Fe1 Fe3+ 8 f 0.1661(1) 0.0047(2) 0.2661(1) 1. 0 d
Fe2 Fe3+ 8 f 0.1042(1) 0.2433(2) 0.4037(1) 1. 0 d
Fe3 Fe3+ 8 f 0.1099(1) 0.2509(2) 0.8966(1) 1. 0 d
Zn1 Zn2+ 4 e 0. 0.4935(3) 0.25 1. 0 d
Na4 Na1+ 4 b 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0.3843(6) 0.1283(7) 0.0110(6) 1. 0 d
F2 F1- 8 f 0.3841(6) 0.1227(7) 0.5123(6) 1. 0 d
F3 F1- 8 f 0.4167(6) 0.1474(9) 0.7001(7) 1. 0 d
F4 F1- 8 f 0.4089(8) 0.1185(9) 0.1937(7) 1. 0 d
F5 F1- 8 f 0.2789(6) 0.2432(9) 0.5912(7) 1. 0 d
F6 F1- 8 f 0.2719(6) 0.2217(8) 0.0947(7) 1. 0 d
F7 F1- 8 f 0.1276(6) 0.1360(7) 0.5093(6) 1. 0 d
F8 F1- 8 f 0.1290(6) 0.1174(7) 0.9799(7) 1. 0 d
F9 F1- 8 f 0.2407(7) 0.0955(9) 0.7127(7) 1. 0 d
F10 F1- 8 f 0.2234(6) 0.1485(8) 0.2418(7) 1. 0 d
F11 F1- 8 f 0.0112(6) 0.2285(8) 0.0935(7) 1. 0 d
F12 F1- 8 f 0.0056(6) 0.2252(9) 0.6098(8) 1. 0 d
F13 F1- 8 f 0.0945(6) 0.0972(8) 0.3284(7) 1. 0 d
F14 F1- 8 f 0.1140(6) 0.1470(7) 0.7906(6) 1. 0 d
F15 F1- 8 f 0.2527(5) -0.0067(8) 0.3769(5) 1. 0 d
F16 F1- 8 f 0.0972(7) 0.0151(11) 0.1504(6) 1. 0 d
F17 F1- 8 f 0.4380(5) 0.0002(8) 0.3526(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Na1+ 1.000
Fe3+ 3.000
Zn2+ 2.000
F1- -1.000
|
1000401.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000401.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_1000401
loop_
_publ_author_name
'Fourquet, J-L'
'Renou, M-F'
'De Pape, R'
_publ_section_title
;
La reaction d'echange topotactique Li Nb O3 -> H Nb O3 en milieu acide
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 383
_journal_page_last 390
_journal_volume 21
_journal_year 1984
_chemical_formula_structural 'H Nb O3'
_chemical_formula_sum 'H Nb O3'
_chemical_name_systematic 'Niobic acid'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.645(2)
_cell_length_b 7.645(2)
_cell_length_c 7.645(2)
_cell_volume 446.8
_cod_database_code 1000401
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
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+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+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-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-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-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
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 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0. 0.189(2) 0.289(3) 1. 0 d
H1 H1+ 24 g 0. 0.060(21) 0.304(27) 0.17 0 d
H2 H1+ 24 g 0. 0.196 0.44 0.17 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
O2- -2.000
H1+ 1.000
|
1000402.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000402.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_1000402
loop_
_publ_author_name
'Laligant, Y'
'Pannetier, J'
'Labbe, P'
'Ferey, G'
_publ_section_title
;
A new refinement of the crystal structure of the inverse Weberite Fe2
F5 (H2 O)2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 274
_journal_page_last 277
_journal_paper_doi 10.1016/0022-4596(86)90240-9
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Fe2 F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe2 H4 O2'
_chemical_name_systematic 'Iron iron(III) fluoride dihydrate'
_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 7.477(1)
_cell_length_b 10.862(2)
_cell_length_c 6.652(1)
_cell_volume 540.2
_exptl_crystal_density_meas 2.95
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H4 F5 Fe2 O2'
_cod_database_code 1000402
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_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 0.0081(5) 0. 0. 0.0103(6) -0.0031(6) 0.0172(7)
Fe2 0.0057(4) 0. -0.0012(5) 0.0075(5) 0. 0.0151(7)
F1 0.0121(11) -0.0044(9) 0.0015(10) 0.0167(12) -0.0083(12) 0.0273(16)
F2 0.0061(20) 0. 0. 0.0201(26) 0. 0.0205(29)
O1 0.0205(21) 0. 0. 0.0354(27) 0.0059(22) 0.0154(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
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 16 j 0.2024(3) 0.1252(2) 0.0544(4) 1. 0 d
F2 F1- 4 e 0. 0.25 0.3343(8) 1. 0 d
O1 O2- 8 h 0.5 0.5690(5) 0.2034(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000403.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000403.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_1000403
loop_
_publ_author_name
'Renaudin, J'
'Laligant, Y'
'Samouel, M'
'de Kozak, A'
'Ferey, G'
_publ_section_title
;
Complex copper(II) fluorides III. Crystal structure of Ba2 Cu V2 F12; A
new bidimensional M X4 network
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 158
_journal_page_last 163
_journal_paper_doi 10.1016/0022-4596(86)90226-4
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba2 V (Cu V) F12'
_chemical_formula_sum 'Ba2 Cu F12 V2'
_chemical_name_systematic 'Barium vanadium copper fluoride (2/2/1/12)'
_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 65.05(1)
_cell_angle_beta 70.26(2)
_cell_angle_gamma 73.19(2)
_cell_formula_units_Z 1
_cell_length_a 5.365(1)
_cell_length_b 6.950(1)
_cell_length_c 7.433(1)
_cell_volume 233.0
_exptl_crystal_density_meas 4.65
_refine_ls_R_factor_all 0.0327
_cod_database_code 1000403
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
Ba1 0.0170(1) -0.0087(1) -0.0020(1) 0.0141(1) -0.0024(1) 0.0164(1)
V1 0.0096(3) -0.0046(3) -0.0028(3) 0.0084(3) -0.0006(2) 0.0113(3)
Cu1 0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2)
V2 0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2)
F1 0.0289(14) -0.0109(10) -0.0052(10) 0.0197(11) -0.0039(10) 0.0170(11)
F2 0.0222(12) -0.0063(9) -0.0088(10) 0.0091(9) 0.0002(8) 0.0213(12)
F3 0.0147(10) -0.0061(9) -0.0029(9) 0.0175(11) -0.0013(9) 0.0183(12)
F4 0.0199(11) -0.0081(8) 0.0001(8) 0.0172(10) -0.0046(9) 0.0121(10)
F5 0.0162(11) -0.0200(13) -0.0079(10) 0.0404(17) 0.0038(10) 0.0248(14)
F6 0.0159(10) -0.0069(9) -0.0045(8) 0.0202(11) 0.0047(9) 0.0134(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 i 0.7075(1) 0.7968(1) 0.7641(1) 1. 0 d
V1 V3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5 0 d
V2 V3+ 2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5 0 d
F1 F1- 2 i 0.1730(6) 0.6542(4) 0.9626(4) 1. 0 d
F2 F1- 2 i 0.4649(5) 0.7813(4) 0.4946(4) 1. 0 d
F3 F1- 2 i 0.1236(5) 0.4870(4) 0.6513(4) 1. 0 d
F4 F1- 2 i 0.0224(5) 0.0950(4) 0.6419(4) 1. 0 d
F5 F1- 2 i 0.2517(6) 0.0363(5) 0.9542(5) 1. 0 d
F6 F1- 2 i 0.6039(5) 0.3894(5) 0.7616(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V3+ 3.000
Cu2+ 2.000
F1- -1.000
|
1000404.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000404.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_1000404
loop_
_publ_author_name
'Laligant, Y'
'Leblanc, M'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 1081
_journal_page_last 1095
_journal_paper_doi 10.1088/0022-3719/19/8/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Fe2 F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe2 H4 O2'
_chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate'
_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 7.472(1)
_cell_length_b 10.928(1)
_cell_length_c 6.606(2)
_cell_volume 539.4
_refine_ls_R_factor_all 0.0568
_cod_original_formula_sum 'H4 F5 Fe2 O2'
_cod_database_code 1000404
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
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 16 j 0.2032(3) 0.1266(2) 0.0511(3) 1. 0 d
F2 F1- 4 e 0. 0.25 0.3364(6) 1. 0 d
O1 O2- 8 h 0.5 0.5659(4) 0.1962(5) 1. 0 d
H1 H1+ 16 j 0.3954(5) 0.5875(4) 0.1242(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000405.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000405.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_1000405
loop_
_publ_author_name
'Laligant, Y'
'Leblanc, M'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 1081
_journal_page_last 1095
_journal_paper_doi 10.1088/0022-3719/19/8/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Fe2 F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe2 H4 O2'
_chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate'
_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 7.469(1)
_cell_length_b 10.927(1)
_cell_length_c 6.602(2)
_cell_volume 538.8
_refine_ls_R_factor_all 0.0651
_cod_original_formula_sum 'H4 F5 Fe2 O2'
_cod_database_code 1000405
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
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 16 j 0.2034(3) 0.1257(3) 0.0496(1) 1. 0 d
F2 F1- 4 e 0. 0.25 0.3368(2) 1. 0 d
O1 O2- 8 h 0.5 0.5658(4) 0.1994(2) 1. 0 d
H1 H1+ 16 j 0.3941(7) 0.5878(7) 0.1188(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000406.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000406.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_1000406
loop_
_publ_author_name
'Laligant, Y'
'Leblanc, M'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: IV. The two magnetic structures of the
inverse weberite Fe2 F5 (H2 O)2: an example of the thermal evolution of
the frustration character
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 1081
_journal_page_last 1095
_journal_paper_doi 10.1088/0022-3719/19/8/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Fe2 F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe2 H4 O2'
_chemical_name_systematic 'Iron Iron(III) pentafluoride dihydrate'
_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 7.470(1)
_cell_length_b 10.930(1)
_cell_length_c 6.603(1)
_cell_volume 539.1
_refine_ls_R_factor_all 0.0417
_cod_original_formula_sum 'H4 F5 Fe2 O2'
_cod_database_code 1000406
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
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 16 j 0.2029(2) 0.1252(7) 0.0507(1) 1. 0 d
F2 F1- 4 e 0. 0.25 0.3347(2) 1. 0 d
O1 O2- 8 h 0.5 0.5653(4) 0.1974(2) 1. 0 d
H1 H1+ 16 j 0.3933(3) 0.5871(3) 0.1207(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000407.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000407.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_1000407
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F4: DSC
investigations and structures determinations by neutron powder profile
refinement
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 2885
_journal_page_last 2900
_journal_paper_doi 10.1088/0022-3719/20/19/014
_journal_volume 20
_journal_year 1987
_chemical_formula_structural 'Tl (Al F4)'
_chemical_formula_sum 'Al F4 Tl'
_chemical_name_systematic 'Thallium tetrafluoroaluminate - II'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1418(1)
_cell_length_b 5.1418(1)
_cell_length_c 12.8070(2)
_cell_volume 338.6
_refine_ls_R_factor_all 0.0298
_cod_database_code 1000407
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,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,z
1/2-x,1/2+y,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,z
1/2-y,1/2-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,-z
1/2+x,1/2-y,-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,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Tl1 2.87(3) 0. 0. 2.87 0. 4.28(7)
Al1 0.43(6) 0. 0. 0.43 0. 1.2(1)
F1 1.32(3) -0.69(4) 0. 1.32 0. 4.47(7)
F2 3.13(4) 0. 0. 3.13 0. 1.44(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
Tl1 Tl1+ 4 b 0. 0.5 0.25 1. 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 h 0.2763(1) 0.2237(1) 0. 1. 0 d
F2 F1- 8 f 0. 0. 0.1371(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000408.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000408.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_1000408
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F4: DSC
investigations and structures determinations by neutron powder profile
refinement
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 2885
_journal_page_last 2900
_journal_paper_doi 10.1088/0022-3719/20/19/014
_journal_volume 20
_journal_year 1987
_chemical_formula_structural 'Tl (Al F4)'
_chemical_formula_sum 'Al F4 Tl'
_chemical_name_systematic 'Thallium tetrafluoroaluminate - III'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.119(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1376(2)
_cell_length_b 5.1301(1)
_cell_length_c 12.7822(3)
_cell_volume 336.9
_refine_ls_R_factor_all 0.0365
_cod_database_code 1000408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-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
Tl1 Tl1+ 4 e 0.25 0.092(6) 0.5 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 f 0.2738(7) 0.2236(6) 0.0092(2) 1. 0 d
F2 F1- 8 f -0.001(1) -0.0295(6) 0.1369(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000409.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000409.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_1000409
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F4: DSC
investigations and structures determinations by neutron powder profile
refinement
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 2885
_journal_page_last 2900
_journal_paper_doi 10.1088/0022-3719/20/19/014
_journal_volume 20
_journal_year 1987
_chemical_formula_structural 'Tl (Al F4)'
_chemical_formula_sum 'Al F4 Tl'
_chemical_name_systematic 'Thallium tetrafluoroaluminate - III'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.289(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1138(2)
_cell_length_b 5.0912(2)
_cell_length_c 12.6878(6)
_cell_volume 330.3
_refine_ls_R_factor_all 0.0454
_cod_database_code 1000409
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-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
Tl1 Tl1+ 4 e 0.25 0.0110(3) 0.5 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 f 0.2764(8) 0.222(1) 0.0167(4) 1. 0 d
F2 F1- 8 f -0.001(1) -0.0555(7) 0.1371(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000410.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000410.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_1000410
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F4: DSC
investigations and structures determinations by neutron powder profile
refinement
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 2885
_journal_page_last 2900
_journal_paper_doi 10.1088/0022-3719/20/19/014
_journal_volume 20
_journal_year 1987
_chemical_formula_structural 'Tl (Al F4)'
_chemical_formula_sum 'Al F4 Tl'
_chemical_name_systematic 'Thallium tetrafluoroaluminate - III'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.355(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1010(3)
_cell_length_b 5.0745(3)
_cell_length_c 12.6324(7)
_cell_volume 327.0
_refine_ls_R_factor_all 0.0463
_cod_database_code 1000410
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-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
Tl1 Tl1+ 4 e 0.25 0.0132(5) 0.5 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 f 0.2757(8) 0.2223(8) 0.0195(3) 1. 0 d
F2 F1- 8 f -0.003(1) -0.0619(6) 0.1376(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000411.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000411.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_1000411
loop_
_publ_author_name
'de Kozak, A.'
'Samouel, M.'
'Renaudin, J.'
'Ferey, G.'
_publ_section_title
;
Fluorures complexes de cuivre II. V. Structure cristalline de
\a-Ba~2~Cu~5~F~14~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 352
_journal_page_last 361
_journal_volume 23
_journal_year 1986
_chemical_formula_structural 'Ba2 Cu5 F14'
_chemical_formula_sum 'Ba2 Cu5 F14'
_chemical_name_systematic 'Dibarium pentacopper 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 117.10(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.170(2)
_cell_length_b 6.652(1)
_cell_length_c 10.328(1)
_cell_volume 1111.3
_refine_ls_R_factor_all 0.058
_cod_database_code 1000411
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 0.0159(5) 0.0003(2) 0.0104(4) 0.0043(5) -0.0009(2) 0.0164(5)
Cu1 0.0135(8) 0.0015(4) 0.0117(6) 0.0046(7) 0.0008(4) 0.0140(8)
Cu2 0.0139(8) 0.0003(4) 0.0112(6) 0.0023(7) 0.0007(4) 0.0158(8)
Cu3 0.0108(10) 0. 0.0093(8) 0.0040(9) 0. 0.0133(10)
F1 0.0288(39) 0.0015(28) 0.0198(34) 0.0086(30) 0.0001(28) 0.0255(40)
F2 0.0132(32) -0.0064(23) 0.0079(29) 0.0041(27) -0.0038(26) 0.0238(37)
F3 0.0229(38) -0.0022(24) 0.0105(31) 0.0049(30) -0.0018(23) 0.0176(36)
F4 0.0116(34) 0.0025(23) 0.0095(29) 0.0155(36) 0.0010(24) 0.0160(37)
F5 0.0159(33) 0.0009(25) 0.0108(29) 0.0055(30) 0.0008(25) 0.0222(37)
F6 0.0320(44) 0.0001(25) 0.0266(37) 0.0010(28) 0.0003(26) 0.0305(41)
F7 0.0145(33) 0.0026(27) 0.0196(31) 0.0269(39) 0.0019(30) 0.0230(38)
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 0.1641(1) 0.6148(1) 0.1300(1) 1. 0 d
Cu1 Cu2+ 8 f 0.1749(1) 0.1180(2) 0.9914(2) 1. 0 d
Cu2 Cu2+ 8 f 0.0359(1) 0.1418(2) 0.1407(2) 1. 0 d
Cu3 Cu2+ 4 e 0. 0.6456(3) 0.25 1. 0 d
F1 F1- 8 f 0.9675(5) 0.4289(10) 0.3567(8) 1. 0 d
F2 F1- 8 f 0.8912(4) 0.3478(10) 0.6030(8) 1. 0 d
F3 F1- 8 f 0.7762(5) 0.1435(9) 0.6356(8) 1. 0 d
F4 F1- 8 f 0.9252(5) 0.1306(9) 0.1165(8) 1. 0 d
F5 F1- 8 f 0.7505(4) 0.0822(9) 0.8970(8) 1. 0 d
F6 F1- 8 f 0.9654(5) 0.1480(9) 0.8727(9) 1. 0 d
F7 F1- 8 f 0.8590(5) 0.1564(11) 0.3570(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
|
1000412.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000412.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_1000412
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'De Pape, R'
_publ_section_title
;
La structure cristalline de (C (N H2)3)2 Al F5 (H2 O)2
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 183
_journal_page_last 190
_journal_volume 23
_journal_year 1986
_chemical_formula_structural '(C (N H2)3)2 Al F5 (H2 O)2'
_chemical_formula_sum 'C2 H16 Al F5 N6 O2'
_chemical_name_systematic
;
Diguanidinium aluminium pentafluoride dihydrate
;
_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 20.04999(1000)
_cell_length_b 7.291(5)
_cell_length_c 7.834(5)
_cell_volume 1145.2
_exptl_crystal_density_meas 1.64
_refine_ls_R_factor_all 0.032
_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
Correcting the _chemical_formula_sum data item value by changing it from
'Al F5 H16 N6 O2' to 'C2 H16 Al F5 N6 O2'.
Antanas Vaitkus,
2017-09-11
;
_cod_original_formula_sum 'H16 Al F5 N6 O2'
_cod_database_code 1000412
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
Al1 0.0296(65) 0. -0.0016(51) 0.0165(46) 0. 0.0387(69)
F1 0.0549(85) -0.0136(62) -0.0133(60) 0.0278(61) -0.0086(54) 0.0329(61)
F2 0.0578(136) 0. 0.0038(95) 0.0281(89) 0. 0.0298(103)
F3 0.0490(84) 0.0045(67) 0.0032(66) 0.0333(69) -0.0089(65) 0.0510(71)
O1 0.0212(131) 0. 0.0032(100) 0.0462(120) 0. 0.0205(110)
N1 0.0355(129) 0.0195(92) 0.0004(99) 0.0316(101) -0.0081(112) 0.0754(121)
N2 0.0418(220) 0. 0.0124(141) 0.0659(177) 0. 0.0229(152)
N3 0.0363(125) 0.0105(104) -0.0031(90) 0.0296(91) -0.0081(84) 0.0375(111)
N4 0.0501(173) 0. 0.0019(133) 0.0398(146) 0. 0.0064(145)
O2 0.0411(135) 0. -0.0099(136) 0.0468(123) 0. 0.0653(146)
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
Al1 Al3+ 4 c 0.0690(5) 0.25 0.8596(12) 1. 0 d
F1 F1- 8 d 0.0088(5) 0.0753(15) 0.8128(10) 1. 0 d
F2 F1- 4 c 0.0984(7) 0.25 0.6415(17) 1. 0 d
F3 F1- 8 d 0.1281(5) 0.0761(12) 0.9209(11) 1. 0 d
O1 O2- 4 c 0.0374(8) 0.25 0.1013(18) 1. 2 d
C1 C4+ 4 c 0.2842(14) 0.25 0.7049(36) 1. 0 d
N1 N3- 8 d 0.2532(7) 0.4120(22) 0.7453(23) 1. 2 d
N2 N3- 4 c 0.3437(12) 0.25 0.6204(25) 1. 2 d
C2 C4+ 4 c 0.4098(13) 0.25 0.056(3) 1. 0 d
N3 N3- 8 d 0.4252(7) 0.0907(19) -0.0264(18) 1. 2 d
N4 N3- 4 c 0.3806(11) 0.25 0.2125(23) 1. 2 d
O2 O2- 4 c 0.1672(9) 0.25 0.2826(23) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
N3- -3.000
|
1000413.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000413.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_1000413
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'Calage, Y'
'DePape, R'
_publ_section_title
;
Crystal structure and magnetic characterization of (C (N H2)3)3 Fe F6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 76
_journal_page_last 80
_journal_paper_doi 10.1016/0022-4596(87)90012-0
_journal_volume 69
_journal_year 1987
_chemical_formula_structural '(C (N H2)3)3 (Fe F6)'
_chemical_formula_sum 'C3 H18 F6 Fe N9'
_chemical_name_systematic 'Triguanidinium hexafluoroferrate(III)'
_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 14.130(5)
_cell_length_b 14.130(5)
_cell_length_c 14.130(5)
_cell_volume 2821.2
_exptl_crystal_density_meas 1.64(0)
_refine_ls_R_factor_all 0.0409
_cod_original_formula_sum 'H18 F6 Fe N9'
_cod_database_code 1000413
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
C1 0.0224(51) -0.0078(92) -0.0005(33) 0.0290(41) 0.0110(73) 0.0420(51)
Fe1 0.0242(42) 0.0012(10) 0.0012(10) 0.0242(42) 0.0012(10) 0.0242(42)
Fe2 0.0071(25) .0000(8) .0000(8) 0.0071(25) .0000(8) 0.0071(25)
F1 0.0163(40) 0.0046(32) -0.0005(29) 0.0344(35) -0.0046(39) 0.0284(41)
F2 0.0292(32) 0.0037(33) -0.0059(41) 0.0161(40) 0.0009(31) 0.0292(37)
N1 0.0372(68) 0.0079(42) 0.0066(45) 0.0142(53) 0.0001(47) 0.0479(55)
N2 0.0200(33) 0.0128(71) 0.0026(33) 0.0362(39) 0.0017(61) 0.0617(63)
N3 0.0353(64) -0.0083(40) -0.0005(45) 0.0264(59) -0.0055(43) 0.0494(62)
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
C1 C4+ 24 d 0.2648(5) 0.2511(9) 0.0263(6) 1. 0 d
Fe1 Fe3+ 4 b 0.5 0.5 0.5 1. 0 d
Fe2 Fe3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 24 d 0.8670(5) 0.0267(6) 0.4795(5) 1. 0 d
F2 F1- 24 d 0.5286(5) 0.3683(5) 0.0237(5) 1. 0 d
N1 N3- 24 d 0.2179(6) 0.3319(6) 0.0385(7) 1. 0 d
N2 N3- 24 d 0.3600(5) 0.2532(8) 0.0231(6) 1. 0 d
N3 N3- 24 d 0.2199(6) 0.1692(7) 0.0153(6) 1. 0 d
H1 H1+ 24 d 0.2649 0.3847 0.0199 1. 0 d
H2 H1+ 24 d 0.1433 0.337 0.0194 1. 0 d
H3 H1+ 24 d 0.1451 0.1705 0.0028 1. 0 d
H4 H1+ 24 d 0.2604 0.1178 -0.0178 1. 0 d
H5 H1+ 24 d 0.3852 0.1848 0.0107 1. 0 d
H6 H1+ 24 d 0.3883 0.317 0.0041 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
Fe3+ 3.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1000414.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000414.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_1000414
loop_
_publ_author_name
'Odier, P'
'Leblanc, M'
'Choisnet, J'
_publ_section_title
;
Structural characterization of an orthorhombic form of La Ni O4
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 787
_journal_page_last 796
_journal_paper_doi 10.1016/0025-5408(86)90163-7
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'La2 (Ni O4)'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Dilanthanum niccolate'
_space_group_IT_number 50
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2 2 -1bc'
_symmetry_space_group_name_H-M 'P n c b :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.468(2)
_cell_length_b 5.535(2)
_cell_length_c 12.547(3)
_cell_volume 379.7
_refine_ls_R_factor_all 0.034
_cod_original_sg_symbol_H-M 'P n c b S'
_cod_database_code 1000414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
-x,-y,z
-x,y,-z
x,1/2+y,1/2-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
La1 La3+ 4 g 0. 0. 0.3774(9) 1. 0 d
La2 La3+ 4 h 0.5 0. 0.1367(8) 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 4 g 0. 0. 0.195(2) 1. 0 d
O2 O2- 4 h 0.5 0. 0.326(1) 1. 0 d
O3 O2- 8 m 0.226(3) 0.250(8) 0.007(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1000415.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000415.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_1000415
loop_
_publ_author_name
'Martin, C'
'Hervieu, M'
'Van Tendeloo, G'
'Goutenoire, F'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
A mercury based cuprate with the 2212 structure: Hg2-x (Cu, Pr)x Ba2 Pr
Cu2 O8-d
;
_journal_coden_ASTM SSCOA4
_journal_issue 1
_journal_name_full 'Solid State Communications'
_journal_page_first 53
_journal_page_last 56
_journal_paper_doi 10.1016/0038-1098(94)00722-5
_journal_volume 93
_journal_year 1995
_chemical_formula_structural '(Hg1.5 Pr0.3 Cu0.2) Ba2 Pr Cu2 O8'
_chemical_formula_sum 'Ba2 Cu2.2 Hg1.5 O8 Pr1.3'
_chemical_name_systematic
;
Mercury barium praseodymium copper oxide (1.5/2/1.3/2.2/8)
;
_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 3.9236(1)
_cell_length_b 3.9236(1)
_cell_length_c 28.993(1)
_cell_volume 446.3
_refine_ls_R_factor_all 0.068
_cod_database_code 1000415
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+ 4 e 0.5 0.5 0.2136(1) 0.75 0 d
Pr1 Pr2+ 4 e 0.5 0.5 0.2136(1) 0.15 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.2136(1) 0.1 0 d
Cu2 Cu2+ 4 e 0.5 0.5 0.0613(2) 1. 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1262(1) 1. 0 d
Pr2 Pr3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 g 0. 0.5 0.0554(6) 1. 0 d
O2 O2- 4 e 0.5 0.5 0.150(1) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.285(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Pr2+ 2.000
Cu2+ 2.000
Ba2+ 2.000
Pr3+ 3.000
O2- -2.000
|
1000416.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000416.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_1000416
loop_
_publ_author_name
'Goutenoire, F'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The calcium thallate Ca3 Tl4 O9, an intergrowth of the Ca Tl2 O4 and
Ca2 Tl2 O5 structures, member n=1.5 of the series Can Tl2 On+3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 134
_journal_page_last 141
_journal_paper_doi 10.1016/0022-4596(95)80020-P
_journal_volume 119
_journal_year 1995
_chemical_formula_structural 'Ca3.06 Tl3.94 O9'
_chemical_formula_sum 'Ca3.06 O9 Tl3.94'
_chemical_name_systematic 'Calcium thallium(III) oxide (3.1/3.9/9)'
_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 102.88(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.118(3)
_cell_length_b 3.341(1)
_cell_length_c 12.287(3)
_cell_volume 444.9
_refine_ls_R_factor_all 0.094
_cod_database_code 1000416
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_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+ 2 a 0. 0. 0. 1. 0 d
Tl2 Tl3+ 4 i 0.1505(2) 0. 0.5632(2) 1. 0 d
Ca1 Ca2+ 4 i 0.2383(4) 0. 0.8707(6) 0.53(1) 0 d
Tl3 Tl3+ 4 i 0.2383(4) 0. 0.8707(6) 0.47(1) 0 d
Ca2 Ca2+ 4 i 0.5499(9) 0. 0.289(1) 1. 0 d
O1 O2- 4 i 0.127(3) 0. 0.159(3) 1. 0 d
O2 O2- 4 i 0.369(3) 0. 0.044(3) 1. 0 d
O3 O2- 4 i 0.198(3) 0. 0.390(3) 1. 0 d
O4 O2- 4 i 0.098(3) 0. 0.720(2) 1. 0 d
O5 O2- 2 d 0.5 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
O2- -1.993
|
1000417.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000417.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_1000417
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
The Na F - Ca F2 - Al F3 system: structures of $-beta- Na Ca Al F6 and
Na4 Ca4 Al7 F33
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 153
_journal_page_last 164
_journal_paper_doi 10.1016/0022-4596(90)90194-3
_journal_volume 84
_journal_year 1990
_chemical_formula_structural 'Na Ca (Al F5) F'
_chemical_formula_sum 'Al Ca F6 Na'
_chemical_name_systematic
;
Sodium calcium pentafluoroaluminate fluoride - $-beta
;
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.9295(9)
_cell_length_b 8.9295(9)
_cell_length_c 5.0642(2)
_cell_volume 349.7
_exptl_crystal_density_meas 2.88
_refine_ls_R_factor_all 0.032
_cod_database_code 1000417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 3 e 0.3720(3) 0. 0. 1. 0 d
Na1 Na1+ 3 f 0.7145(6) 0. 0.5 1. 0 d
Al1 Al3+ 1 a 0. 0. 0. 1. 0 d
Al2 Al3+ 2 d 0.3333 0.6667 0.499(1) 1. 0 d
F1 F1- 6 g 0.9136(5) 0.1041(6) 0.796(1) 1. 0 d
F2 F1- 6 g 0.5541(5) 0.4101(6) 0.703(1) 1. 0 d
F3 F1- 6 g 0.2517(6) 0.7771(7) 0.703(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000418.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000418.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_1000418
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
The Na F - Ca F2 - Al F3 system: structures of $-beta- Na Ca Al F6 and
Na4 Ca4 Al7 F33
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 153
_journal_page_last 164
_journal_paper_doi 10.1016/0022-4596(90)90194-3
_journal_volume 84
_journal_year 1990
_chemical_formula_structural 'Na4.032 Ca4 Al7 F33'
_chemical_formula_sum 'Al7 Ca4 F33 Na4.032'
_chemical_name_systematic
;
Sodium calcium aluminium fluoride (4.03/4/7/33)
;
_space_group_IT_number 229
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 229
_symmetry_space_group_name_Hall '-I 4 2 3'
_symmetry_space_group_name_H-M 'I m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.781(3)
_cell_length_b 10.781(3)
_cell_length_c 10.781(3)
_cell_volume 1253.1
_exptl_crystal_density_meas 2.83
_refine_ls_R_factor_all 0.051
_cod_database_code 1000418
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
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 0.0208(19) 0. 0. 0.0254(14) 0. 0.0254(14)
Ca1 0.0109(3) 0.0001(3) 0.0001(3) 0.0109(3) 0.0001(3) 0.0109(3)
Al1 0.0082(7) 0. 0. 0.0082(7) 0. 0.0082(7)
Al2 0.0085(8) 0. 0. 0.0097(5) 0. 0.0097(5)
F1 0.0108(25) 0. 0. 0.0376(19) 0. 0.0376(19)
F2 0.0293(7) 0.0103(7) 0.0103(7) 0.0293(7) -0.0169(9) 0.0293(7)
F3 0.0224(42) -0.0011(15) -0.0011(15) 0.0224(42) -0.0060(27) 0.0113(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
Na1 Na1+ 12 d 0.25 0. 0.5 0.672(8) 0 d
Ca1 Ca2+ 8 c 0.25 0.25 0.25 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 12 e 0.3298(1) 0. 0. 1. 0 d
F1 F1- 6 b 0. 0.5 0.5 1. 0 d
F2 F1- 48 k 0.1159(1) 0.1159(1) 0.3363(2) 1. 0 d
F3 F1- 48 k 0.0239(5) 0.0239(5) 0.1633(4) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Al3+ 2.995
F1- -1.000
|
1000419.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000419.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_1000419
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
Na Cd Al F6: a new structure with (Al F5)n(2n-) chains and "independent
F(-)"
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 249
_journal_page_last 254
_journal_paper_doi 10.1016/0022-4596(90)90140-S
_journal_volume 86
_journal_year 1990
_chemical_formula_structural 'Na Cd (Al F5) F'
_chemical_formula_sum 'Al Cd F6 Na'
_chemical_name_systematic
;
Sodium cadmium pentafluoroaluminate fluoride
;
_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 12.506(1)
_cell_length_b 3.6406(6)
_cell_length_c 9.902(1)
_cell_volume 450.8
_refine_ls_R_factor_all 0.019
_cod_database_code 1000419
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
Cd1 0.0095(1) 0. -0.0016(1) 0.0079(1) 0. 0.0113(1)
Al1 0.0080(3) 0. -0.0012(3) 0.0056(3) 0. 0.0082(4)
Na1 0.0144(5) 0. 0.0050(5) 0.0126(5) 0. 0.0111(6)
F1 0.0139(8) 0. -0.0008(7) 0.0187(9) 0. 0.0072(8)
F2 0.0106(8) 0. 0.0009(7) 0.0165(9) 0. 0.0226(11)
F3 0.0251(10) 0. 0.0017(8) 0.0062(7) 0. 0.0208(11)
F4 0.0192(8) 0. -0.0037(7) 0.0113(8) 0. 0.0094(9)
F5 0.0104(7) 0. 0.0009(6) 0.0107(8) 0. 0.0104(8)
F6 0.0095(7) 0. -0.0003(6) 0.0189(9) 0. 0.0116(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
Cd1 Cd2+ 4 c 0.1197 0.25 0.4998 1. 0 d
Al1 Al3+ 4 c 0.3354(1) 0.25 0.6802(1) 1. 0 d
Na1 Na1+ 4 c 0.4142(1) 0.25 0.3255(1) 1. 0 d
F1 F1- 4 c 0.3000(1) 0.25 0.5046(2) 1. 0 d
F2 F1- 4 c 0.4728(1) 0.25 0.6443(2) 1. 0 d
F3 F1- 4 c 0.1663(2) 0.25 0.1868(2) 1. 0 d
F4 F1- 4 c 0.3567(1) 0.25 0.8611(2) 1. 0 d
F5 F1- 4 c 0.4574(1) 0.25 0.0977(2) 1. 0 d
F6 F1- 4 c 0.1925(1) 0.25 0.7138(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Al3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000420.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000420.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_1000420
loop_
_publ_author_name
'Lacorre, P'
'Ferey, G'
'Pannetier, J'
_publ_section_title 'The magnetic structure of Cr2 F5'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 227
_journal_page_last 236
_journal_paper_doi 10.1016/S0022-4596(05)80315-9
_journal_volume 96
_journal_year 1992
_chemical_formula_structural 'Cr2 F5'
_chemical_formula_sum 'Cr2 F5'
_chemical_name_systematic 'Chromium(II) chromium fluoride'
_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 124.081(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7526(1)
_cell_length_b 7.5228(1)
_cell_length_c 7.4477(1)
_cell_volume 359.8
_refine_ls_R_factor_all 0.047
_cod_database_code 1000420
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
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
Cr2 Cr2+ 4 b 0. 0.5 0. 1. 0 d
F1 F1- 4 e 0. 0.0530(3) 0.25 1. 0 d
F2 F1- 8 f 0.2967(3) 0.9773(2) 0.1759(3) 1. 0 d
F3 F1- 8 f 0.0235(3) 0.2454(3) 0.9667(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Cr2+ 2.000
F1- -1.000
|
1000421.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000421.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_1000421
loop_
_publ_author_name
'Lapasset, J'
'Bordallo, H N'
'Almairac, R'
'Nouet, J'
_publ_section_title
;
Crystal structures of barium zincate fluoride, Ba Zn F4 at 295 and 113 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 934
_journal_page_last 935
_journal_volume 211
_journal_year 1996
_chemical_formula_structural 'Ba (Zn F4)'
_chemical_formula_sum 'Ba F4 Zn'
_chemical_name_systematic 'Barium tetrafluorozincate'
_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 4.1974(6)
_cell_length_b 14.546(3)
_cell_length_c 5.8391(8)
_cell_volume 356.5
_database_code_amcsd 0011068
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 5.193
_refine_ls_R_factor_all 0.0327
_cod_database_code 1000421
_amcsd_formula_title BaZnF4
loop_
_space_group_symop_operation_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 0.00653(9) 0. 0. 0.01860(14) 0.00668(12) 0.01464(13)
Zn1 0.0092(2) 0. 0. 0.0086(2) 0.0007(2) 0.0084(2)
F1 0.018(2) 0. 0. 0.0101(13) 0.0009(12) 0.0136(15)
F2 0.0117(15) 0. 0. 0.021(2) -0.007(2) 0.015(2)
F3 0.022(2) 0. 0. 0.0111(14) -0.0054(13) 0.016(2)
F4 0.0078(13) 0. 0. 0.040(3) 0.009(2) 0.024(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 0.5 0.35235(3) 0.46262(14) 1. 0 d
Zn1 Zn2+ 4 a 0. 0.41317(5) 0. 1. 0 d
F1 F1- 4 a 0. 0.3017(3) 0.2003(9) 1. 0 d
F2 F1- 4 a 0. 0.3326(4) -0.2705(9) 1. 0 d
F3 F1- 4 a 0. 0.4715(3) 0.3241(9) 1. 0 d
F4 F1- 4 a 0.5 0.4227(5) 0.0118(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011068
|
1000422.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000422.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_1000422
loop_
_publ_author_name
'Lapasset, J'
'Bordallo, H N'
'Almairac, R'
'Nouet, J'
_publ_section_title
;
Crystal structures of barium zincate fluoride, Ba Zn F4 at 295 and 113 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 934
_journal_page_last 935
_journal_volume 211
_journal_year 1996
_chemical_formula_structural 'Ba (Zn F4)'
_chemical_formula_sum 'Ba F4 Zn'
_chemical_name_systematic 'Barium tetrafluorozincate'
_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 4.1843(12)
_cell_length_b 14.496(4)
_cell_length_c 5.8253(15)
_cell_volume 353.3
_database_code_amcsd 0011069
_diffrn_ambient_temperature 113
_exptl_crystal_density_diffrn 5.239
_refine_ls_R_factor_all 0.0252
_cod_database_code 1000422
_amcsd_formula_title BaZnF4
loop_
_space_group_symop_operation_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 0.00257(7) 0. 0. 0.00830(8) 0.00306(8) 0.00660(8)
Zn1 0.0035(2) 0. 0. 0.00402(15) 0.00019(12) 0.0039(2)
F1 0.0095(12) 0. 0. 0.0052(10) 0.0004(8) 0.0068(11)
F2 0.0074(11) 0. 0. 0.0085(11) -0.0002(9) 0.0055(10)
F3 0.0102(12) 0. 0. 0.0046(10) -0.0024(9) 0.0092(11)
F4 0.0048(10) 0. 0. 0.0161(14) 0.0041(12) 0.0126(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
Ba1 Ba2+ 4 a 0.5 0.35232(2) 0.46138(11) 1. 0 d
Zn1 Zn2+ 4 a 0. 0.41301(4) 0. 1. 0 d
F1 F1- 4 a 0. 0.3020(3) 0.1997(7) 1. 0 d
F2 F1- 4 a 0. 0.3331(3) -0.2708(7) 1. 0 d
F3 F1- 4 a 0. 0.4709(2) 0.3256(7) 1. 0 d
F4 F1- 4 a 0.5 0.4225(3) 0.0126(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011069
|
1000423.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000423.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_1000423
loop_
_publ_author_name
'Jolicart, G'
'Leblanc, M'
'Morel, B'
'Dehaudt, Ph'
'Dubois, S'
_publ_section_title
;
Hydrothermal synthesis and structure determination of Cs2 Zr Si6 O15
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 647
_journal_page_last 657
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'Cs2 (Zr Si6 O15)'
_chemical_formula_sum 'Cs2 O15 Si6 Zr'
_chemical_name_systematic 'Dicaesium zirconium hexasilicate'
_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 107.43(2)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 26.60999(1000)
_cell_length_b 7.506(2)
_cell_length_c 11.602(4)
_cell_volume 2210.9
_refine_ls_R_factor_all 0.08
_cod_database_code 1000423
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
Cs1 0.0192(3) 0. 0.0101(3) 0.0321(4) 0. 0.0253(4)
Cs2 0.0175(3) 0. 0.0126(3) 0.0321(4) 0. 0.0247(4)
Cs3 0.0149(3) 0. 0.0087(3) 0.0272(4) 0. 0.0324(4)
Zr1 0.0061(4) 0. 0.0023(4) 0.0076(6) 0. 0.0061(6)
Zr2 0.0061(3) 0. 0.0012(3) 0.0066(4) 0. 0.0044(4)
Si1 0.0120(6) -0.0013(6) 0.0016(5) 0.0080(7) 0.0023(6) 0.0059(7)
Si2 0.0107(6) -0.0024(6) 0.0019(6) 0.0122(8) 0.0034(7) 0.0083(7)
Si3 0.0053(8) 0. 0.0022(8) 0.005(1) 0. 0.010(1)
Si4 0.0058(8) 0. 0.0021(7) 0.006(1) 0. 0.004(1)
Si5 0.0057(8) 0. 0.0016(7) 0.010(1) 0. 0.004(1)
Si6 0.0118(6) -0.0011(6) 0.0024(5) 0.0083(7) 0.0022(7) 0.0090(7)
O1 0.016(2) -0.001(2) 0.003(6) 0.011(2) 0.003(2) 0.012(2)
O2 0.011(3) 0. 0.007(3) 0.034(4) 0. 0.017(4)
O3 0.012(3) .000(3) -0.003(2) 0.033(4) 0.008(3) 0.015(3)
O4 0.013(4) 0. .000(4) 0.025(6) 0. 0.020(5)
O5 0.025(2) -0.001(2) 0.003(2) 0.013(2) -0.004(2) 0.007(2)
O6 0.038(3) -0.022(2) .000(2) 0.027(3) 0.004(2) 0.013(2)
O7 0.013(2) 0.008(2) 0.003(2) 0.025(3) 0.002(2) 0.017(2)
O8 0.025(3) 0. 0.008(3) 0.012(3) 0. 0.011(3)
O9 0.008(2) 0. 0.005(2) 0.026(4) 0. 0.005(3)
O10 0.013(2) -0.009(2) -0.004(2) 0.037(3) 0.022(3) 0.030(3)
O11 0.021(2) 0.001(2) 0.003(2) 0.013(2) 0.003(2) 0.007(2)
O12 0.019(3) 0. 0.005(2) 0.017(3) 0. 0.010(3)
O13 0.010(3) 0. 0.005(2) 0.041(5) 0. 0.015(3)
O14 0.016(3) 0. 0.007(2) 0.007(3) 0. 0.012(3)
O15 0.023(2) -0.012(2) 0.003(2) 0.025(3) 0.011(2) 0.016(2)
O16 0.012(3) 0. 0.007(3) 0.026(4) 0. 0.015(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
Cs1 Cs1+ 4 i 0.57556(3) 0. 0.01298(7) 1. 0 d
Cs2 Cs1+ 4 i 0.89700(3) 0. 0.37209(7) 1. 0 d
Cs3 Cs1+ 4 i 0.75285(2) 0. 0.36099(7) 1. 0 d
Zr1 Zr4+ 2 a 0. 0. 0. 1. 0 d
Zr2 Zr4+ 4 i 0.32034(3) 0. 0.35804(7) 1. 0 d
Si1 Si4+ 8 j 0.62801(6) 0.1981(2) 0.3709(1) 1. 0 d
Si2 Si4+ 8 j 0.30620(6) 0.1978(3) 0.0920(2) 1. 0 d
Si3 Si4+ 4 i 0.45800(9) 0. 0.3674(2) 1. 0 d
Si4 Si4+ 4 i 0.13668(8) 0. -0.0027(2) 1. 0 d
Si5 Si4+ 4 i 0.18322(8) 0. 0.2678(2) 1. 0 d
Si6 Si4+ 8 j 0.51238(6) 0.3033(2) 0.2679(2) 1. 0 d
O1 O2- 8 j 0.6649(2) 0.1972(6) 0.5069(4) 1. 0 d
O2 O2- 4 i 0.3996(2) 0. 0.3704(7) 1. 0 d
O3 O2- 4 e 0.25 0.25 0. 1. 0 d
O4 O2- 2 d 0. 0.5 0.5 1. 0 d
O5 O2- 8 j 0.8055(2) 0.2970(6) 0.2297(4) 1. 0 d
O6 O2- 8 j 0.6514(2) 0.3240(7) 0.2859(5) 1. 0 d
O7 O2- 8 j 0.5692(2) 0.2596(7) 0.3642(4) 1. 0 d
O8 O2- 4 i 0.6256(3) 0. 0.3096(6) 1. 0 d
O9 O2- 4 i 0.1813(2) 0. 0.1279(6) 1. 0 d
O10 O2- 8 j 0.3526(2) 0.3257(8) 0.0740(5) 1. 0 d
O11 O2- 8 j 0.5135(2) 0.2995(7) 0.1313(4) 1. 0 d
O12 O2- 4 i 0.3215(3) 0. 0.0550(6) 1. 0 d
O13 O2- 4 i 0.2414(3) 0. 0.3555(6) 1. 0 d
O14 O2- 4 i 0.9966(2) 0. 0.3048(6) 1. 0 d
O15 O2- 8 j 0.4687(2) 0.1710(7) 0.2937(5) 1. 0 d
O16 O2- 4 i 0.0784(2) 0. 0.0052(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
|
1000424.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000424.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_1000424
loop_
_publ_author_name
'Pierrard, A'
'de Kozak, A'
'Gredin, P'
'Renaudin, J'
_publ_section_title
;
The crystal structure of Pb7 Fe(II) Fe(III)6 F34: a new jarlite-type
compound
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1200
_journal_page_last 1204
_journal_paper_doi 10.1002/zaac.19966220716
_journal_volume 622
_journal_year 1996
_chemical_formula_structural 'Pb7 Fe7 F34'
_chemical_formula_sum 'F34 Fe7 Pb7'
_chemical_name_systematic 'Lead iron iron(III) fluoride (7/1/6/34)'
_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 102.67(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.375(2)
_cell_length_b 11.233(2)
_cell_length_c 7.615(1)
_cell_volume 1366.6
_refine_ls_R_factor_all 0.038
_cod_database_code 1000424
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
Pb1 0.0163(9) 0. 0.0030(8) 0.0214(10) 0. 0.0115(10)
Pb2 0.0199(7) 0. 0.0017(6) 0.0163(7) 0. 0.0159(8)
Pb3 0.0179(5) 0.0004(4) 0.0032(4) 0.0158(5) -0.0007(4) 0.0114(5)
Fe1 0.0133(31) 0. 0.0035(25) 0.0034(30) 0. 0.0005(30)
Fe2 0.0186(24) 0. 0.0036(19) 0.0068(22) 0. 0.0060(22)
Fe3 0.0147(15) -0.0012(13) 0.0034(13) 0.0066(16) 0.0031(13) 0.0073(16)
F1 0.0304(75) 0.0027(61) 0.0015(60) 0.0100(67) -0.0157(58) 0.0182(71)
F2 0.0287(71) -0.0038(59) 0.0080(55) 0.0105(64) -0.0022(54) 0.0076(65)
F3 0.0133(62) -0.0116(62) 0.0030(56) 0.0351(82) -0.0021(64) 0.0161(71)
F4 0.0165(69) 0.0017(64) 0.0010(56) 0.0339(81) 0.0044(69) 0.0191(72)
F5 0.0338(80) 0.0042(68) 0.0073(65) 0.0225(76) 0.0091(64) 0.0242(79)
F6 0.0322(83) 0.0046(69) 0.0035(72) 0.0288(89) -0.0321(77) 0.0421(94)
F7 0.0368(87) -0.0189(77) 0.0105(63) 0.0431(98) 0.0073(69) 0.0113(74)
F8 0.0302(113) 0. -0.0037(85) 0.0301(115) 0. 0.0054(96)
F9 0.0549(145) 0. -0.0028(95) 0.0480(141) 0. .0000(95)
F10 0.0352(114) 0. 0.0102(91) 0.0192(104) 0. 0.0177(107)
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+ 2 a 0. 0. 0. 1. 0 d
Pb2 Pb2+ 4 i 0.2585(1) 0. 0.1012(2) 1. 0 d
Pb3 Pb2+ 8 j 0.1463(1) 0.3089(1) 0.2955(1) 1. 0 d
Fe1 Fe2+ 2 d 0. 0.5 0.5 1. 0 d
Fe2 Fe3+ 4 i 0.1640(3) 0. 0.5346(6) 1. 0 d
Fe3 Fe3+ 8 j 0.1072(2) 0.2451(3) 0.8002(4) 1. 0 d
F1 F1- 8 j 0.3669(8) 0.6248(11) 0.0088(17) 1. 0 d
F2 F1- 8 j 0.3754(8) 0.1318(11) 0.0192(15) 1. 0 d
F3 F1- 8 j 0.2757(8) 0.2395(13) 0.1962(17) 1. 0 d
F4 F1- 8 j 0.0058(8) 0.2198(12) 0.1951(18) 1. 0 d
F5 F1- 8 j 0.4174(8) 0.1351(12) 0.3839(18) 1. 0 d
F6 F1- 8 j 0.4017(9) 0.3803(13) 0.3829(20) 1. 0 d
F7 F1- 8 j 0.2315(9) 0.1221(13) 0.4593(17) 1. 0 d
F8 F1- 4 i 0.7533(12) 0. 0.2333(23) 1. 0 d
F9 F1- 4 i 0.0990(14) 0. 0.2985(24) 1. 0 d
F10 F1- 4 i 0.5718(12) 0. 0.3176(25) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000425.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000425.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_1000425
loop_
_publ_author_name
'Ruchaud, N'
'Grannec, J'
'Tressaud, A'
'Ferey, G'
_publ_section_title 'Magnetic structure of Cs Pd2 F5'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1958
_journal_page_last 1962
_journal_paper_doi 10.1002/zaac.19956211121
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Cs (Pd2 F5)'
_chemical_formula_sum 'Cs F5 Pd2'
_chemical_name_systematic 'Caesium pentafluorodipalladate'
_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 6.473(2)
_cell_length_b 7.853(5)
_cell_length_c 10.718(3)
_cell_volume 544.8
_refine_ls_R_factor_all 0.02
_cod_database_code 1000425
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
Cs1 Cs1+ 4 e 0. 0.25 0.388(8) 1. 0 d
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
Pd2 Pd2+ 4 d 0.25 0.25 0.75 1. 0 d
F1 F1- 4 e 0. 0.25 0.083(2) 1. 0 d
F2 F1- 16 j 0.250(2) 0.927(6) 0.119(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Pd2+ 2.000
F1- -1.000
|
1000426.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000426.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_1000426
loop_
_publ_author_name
'Permer, L'
'Laligant, Y'
'Ferey, G'
_publ_section_title
;
Crystal structure of (Pb2.8 Fe1.2) Cu4 O1.6 (V O4)4 (O H)2 ; structural
relationships with mineral gamagarite
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 383
_journal_page_last 392
_journal_volume 30
_journal_year 1993
_chemical_compound_source 'synthetic at 773K, 180 MPa, 72 h'
_chemical_formula_structural '(Pb2.88 Fe1.12) Cu4 O1.6 (V O4)4 (O H)2'
_chemical_formula_sum 'Cu4 Fe1.12 H2 O19.6 Pb2.88 V4'
_chemical_name_mineral Mottramite
_chemical_name_systematic
;
Lead iron copper oxide vanadate hydroxide (2.9/1.1/4/1.6/4/2)
;
_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 1
_cell_length_a 7.525(7)
_cell_length_b 5.900(3)
_cell_length_c 9.640(5)
_cell_volume 428.0
_exptl_crystal_density_meas 5.9
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H2 Cu4 Fe1.12 O19.6 Pb2.88 V4'
_cod_database_code 1000426
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
Fe1 0.0094(6) 0. 0.0004(10) 0.0158(5) 0. 0.0114(6)
Pb1 0.0094(6) 0. 0.0004(10) 0.0158(5) 0. 0.0114(6)
V1 0.008(1) 0. -0.007(3) 0.009(1) 0. 0.014(2)
Cu1 0.012(1) 0.0007(1) 0.003(1) 0.007(1) -0.0006(1) 0.015(1)
O1 0.018(7) 0. -0.003(6) 0.006(6) 0. 0.031(9)
O2 0.015(7) 0. -0.007(8) 0.024(9) 0. 0.019(8)
O3 0.022(6) -0.003(4) 0.011(6) 0.013(4) -0.011(9) 0.022(6)
O4 0.015(8) 0. 0.005(8) 0.010(7) 0. 0.018(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
Fe1 Fe3+ 4 c 0.3767(2) 0.25 0.1788(1) 0.280(5) 0 d
Pb1 Pb2+ 4 c 0.3767(2) 0.25 0.1788(1) 0.720(5) 0 d
V1 V5+ 4 c 0.8613(6) 0.25 0.6710(5) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0.176(2) 0.25 0.948(2) 1. 0 d
O2 O2- 4 c 0.540(2) 0.25 -0.071(2) 1. 0 d
O3 O2- 8 d 0.369(1) 0.488(1) 0.729(1) 1. 0 d
O4 O2- 4 c 0.856(3) 0.25 0.066(1) 0.900(7) 0 d
H1 H1+ 4 c 0.74(1) 0.25 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Pb2+ 2.000
V5+ 5.000
Cu2+ 2.020
O2- -2.000
H1+ 1.000
|
1000427.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000427.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_1000427
loop_
_publ_author_name
'Rossell, H. J.'
'Leblanc, M.'
'Ferey, G.'
'Bevan, D. J. M.'
'Simpson, D. J.'
'Taylor, M. R.'
_publ_section_title
;
On the crystal structure of Bi2Te4O11
Locality: synthetic
;
_journal_name_full 'Australian Journal of Chemistry'
_journal_page_first 1415
_journal_page_last 1425
_journal_paper_doi 10.1071/CH9921415
_journal_volume 45
_journal_year 1992
_chemical_formula_structural 'Bi2 Te4 O11'
_chemical_formula_sum 'Bi2 O11 Te4'
_chemical_name_mineral Chekhovichite
_chemical_name_systematic 'Dibismuth tetratellurium oxide'
_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 95.176(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.9909(3)
_cell_length_b 7.9593(3)
_cell_length_c 18.89629(80)
_cell_volume 1047.2
_exptl_crystal_density_diffrn 7.005
_refine_ls_R_factor_all 0.039
_cod_database_code 1000427
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
Bi1 Bi3+ 4 e 0.5640(1) 0.1180(1) 0.4216 1. 0 d
Bi2 Bi3+ 4 e 0.5642(1) 0.1100(1) 0.9142 1. 0 d
Te1 Te4+ 4 e 0.2768(1) 0.1605(1) 0.2460(1) 1. 0 d
Te2 Te4+ 4 e 0.9141(1) 0.1194(1) 0.5743(1) 1. 0 d
Te3 Te4+ 4 e 0.2427(1) 0.0904(1) 0.7548(1) 1. 0 d
Te4 Te4+ 4 e 0.8932(1) 0.1392(1) 0.0718(1) 1. 0 d
O1 O2- 4 e 0.941(2) 0.170(2) 0.4777(5) 1. 0 d
O2 O2- 4 e 0.921(2) 0.172(2) 0.9707(5) 1. 0 d
O3 O2- 4 e 0.270(2) 0.159(2) 0.5845(6) 1. 0 d
O4 O2- 4 e 0.275(2) 0.145(2) 0.3448(6) 1. 0 d
O5 O2- 4 e 0.562(2) 0.025(2) 0.7635(7) 1. 0 d
O6 O2- 4 e 0.954(2) 0.153(2) 0.7507(7) 1. 0 d
O7 O2- 4 e 0.644(2) 0.071(2) 0.5413(6) 1. 0 d
O8 O2- 4 e 0.348(2) 0.169(2) 0.1076(6) 1. 0 d
O9 O2- 4 e 0.671(2) 0.020(2) 0.0365(5) 1. 0 d
O10 O2- 4 e 0.802(2) 0.104(2) 0.1908(8) 1. 0 d
O11 O2- 4 e 0.310(2) 0.223(2) 0.8349(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Te4+ 4.000
O2- -2.000
|
1000428.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000428.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_1000428
loop_
_publ_author_name
'Baldinozzi, G'
'Goutenoire, F'
'Hervieu, M'
'Suard, E'
'Grebille, D'
_publ_section_title
;
Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 780
_journal_page_last 789
_journal_volume 52
_journal_year 1996
_chemical_formula_analytical 'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_structural 'Ba0.86 Ca2 In6 O12'
_chemical_formula_sum 'Ba0.86 Ca2 In6 O12'
_chemical_name_systematic 'Barium calcium indium oxide (0.86/2/6/12)'
_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 1
_cell_length_a 9.8880(1)
_cell_length_b 9.8880(1)
_cell_length_c 3.2170(1)
_cell_volume 272.4
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'Ba.86 Ca2 In6 O12'
_cod_database_code 1000428
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_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 e 0. 0. 0.160(12) 0.215(25) 0 d
Ca1 Ca2+ 2 c 0.3333 0.6667 0.25 1. 0 d
In1 In3+ 6 h 0.3472(1) -0.0044(2) 0.25 1. 0 d
O1 O2- 6 h 0.1935(3) 0.3048(3) 0.25 1. 0 d
O2 O2- 6 h 0.5316(3) 0.3985(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
In3+ 3.000
O2- -2.000
|
1000429.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000429.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_1000429
loop_
_publ_author_name
'Baldinozzi, G'
'Goutenoire, F'
'Hervieu, M'
'Suard, E'
'Grebille, D'
_publ_section_title
;
Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 780
_journal_page_last 789
_journal_volume 52
_journal_year 1996
_chemical_formula_analytical 'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_structural 'Ba0.83 Ca2.10 In6 O12'
_chemical_formula_sum 'Ba0.83 Ca2.1 In6 O12'
_chemical_name_systematic
;
Barium calcium indium oxide (0.83/2.10/6/12)
;
_space_group_IT_number 143
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 143
_symmetry_space_group_name_Hall 'P 3'
_symmetry_space_group_name_H-M 'P 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.8880(1)
_cell_length_b 9.8880(1)
_cell_length_c 3.2170(1)
_cell_volume 272.4
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'Ba.83 Ca2.1 In6 O12'
_cod_database_code 1000429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,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+ 1 a 0. 0. 0.705(4) 0.35(3) 0 d
Ba2 Ba2+ 1 a 0. 0. 0.222(7) 0.17(2) 0 d
Ba3 Ba2+ 1 a 0. 0. -0.064(5) 0.31(2) 0 d
Ca1 Ca2+ 1 a 0. 0. -0.064(5) 0.10(2) 0 d
Ca2 Ca2+ 1 b 0.3333 0.6667 0.267(5) 1. 0 d
Ca3 Ca2+ 1 c 0.6667 0.3333 0.745(7) 1. 0 d
In1 In3+ 3 d 0.3492(4) -0.0005(4) 0.25 1. 0 d
In2 In3+ 3 d 0.6545(4) 0.0068(4) 0.747(2) 1. 0 d
O1 O2- 3 d 0.1910(5) 0.3040(4) 0.250(5) 1. 0 d
O2 O2- 3 d 0.8052(6) 0.6976(6) 0.759(4) 1. 0 d
O3 O2- 3 d 0.5293(6) 0.3970(6) 0.248(5) 1. 0 d
O4 O2- 3 d 0.4669(6) 0.6003(7) 0.754(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
In3+ 3.000
O2- -2.000
|
1000430.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000430.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_1000430
loop_
_publ_author_name
'Le Meins, J-M'
'Hemon-Ribaud, A'
'Laligant, Y'
'Courbion, G'
_publ_section_title
;
A new fluorophosphate with a laueite-type structural unit: synthesis,
TEM study and crystal structure of Sr Fe P O4 F2
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 391
_journal_page_last 404
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Sr (Fe (P O4) F2)'
_chemical_formula_sum 'F2 Fe O4 P Sr'
_chemical_name_systematic 'Strontium phosphatodifluoroferrate(III)'
_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 103.00(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.207(1)
_cell_length_b 12.216(1)
_cell_length_c 7.037(1)
_cell_volume 436.1
_refine_ls_R_factor_all 0.039
_cod_database_code 1000430
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
Sr1 0.018(1) -0.004(1) -0.002(1) 0.010(1) 0.002(1) 0.011(1)
Fe1 0.010(1) .000(1) 0.001(1) 0.007(1) -0.001(1) 0.005(1)
Fe2 0.009(1) .000(1) 0.001(1) 0.006(1) .000(1) 0.006(1)
P1 0.008(1) .000(1) 0.002(1) 0.007(1) .000(1) 0.006(1)
O1 0.018(1) 0.001(1) 0.005(1) 0.009(1) 0.006(1) 0.012(1)
O2 0.011(1) -0.001(1) 0.001(1) 0.010(1) -0.004(1) 0.010(1)
O3 0.010(1) -0.001(1) 0.004(1) 0.008(1) -0.001(1) 0.009(1)
O4 0.008(1) 0.001(1) -0.002(1) 0.011(1) -0.003(1) 0.013(1)
F1 0.015(1) -0.001(1) 0.001(1) 0.008(1) 0.001(1) 0.011(1)
F2 0.014(1) -0.004(1) 0.002(1) 0.012(1) .000(1) 0.006(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
Sr1 Sr2+ 4 e 0.4595(1) 0.2040(1) 0.3105(1) 1. 0 d
Fe1 Fe3+ 2 b 0. 0. 0.5 1. 0 d
Fe2 Fe3+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 e 0.4350(2) 0.1155(1) 0.8051(1) 1. 0 d
O1 O2- 4 e 0.4262(6) 0.2204(2) 0.6898(4) 1. 0 d
O2 O2- 4 e 0.3560(5) 0.0157(2) 0.6701(4) 1. 0 d
O3 O2- 4 e 0.2370(5) 0.1224(2) -0.0575(4) 1. 0 d
O4 O2- 4 e 0.2886(5) 0.8987(2) 0.0633(4) 1. 0 d
F1 F1- 4 e 0.3840(5) 0.3549(2) 0.0517(4) 1. 0 d
F2 F1- 4 e 0.1082(5) 0.0586(2) 0.2710(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
|
1000431.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000431.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_1000431
loop_
_publ_author_name
'Permer, L'
'Laligant, Y'
_publ_section_title
;
Crystal structure of the tetrapolyvanadate Fe2 V4 O13
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 41
_journal_page_last 52
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Fe2 (V4 O13)'
_chemical_formula_sum 'Fe2 O13 V4'
_chemical_name_systematic 'Diiron(III) tetravanadate(V)'
_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 102.231(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.3125(3)
_cell_length_b 9.4055(4)
_cell_length_c 14.5768(6)
_cell_volume 1113.8
_refine_ls_R_factor_all 0.039
_cod_database_code 1000431
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_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 e 0.9534(10) 0.0042(8) 0.2723(5) 1. 0 d
Fe2 Fe3+ 4 e 0.569(1) 0.0061(8) 0.2526(5) 1. 0 d
V1 V5+ 4 e 0.5145(11) 0.2560(11) -0.0673(7) 1. 0 d
V2 V5+ 4 e 0.1292(12) 0.2395(10) -0.0747(7) 1. 0 d
V3 V5+ 4 e 0.7119(10) 0.2788(9) 0.1600(7) 1. 0 d
V4 V5+ 4 e 0.2143(12) 0.1871(10) 0.1518(8) 1. 0 d
O1 O2- 4 e 0.1209(39) 0.1905(30) 0.0467(24) 1. 0 d
O2 O2- 4 e 0.3303(37) 0.3088(27) -0.0336(22) 1. 0 d
O3 O2- 4 e 0.6490(33) 0.2397(28) 0.0335(22) 1. 0 d
O4 O2- 4 e 0.7487(40) 0.1319(35) 0.2196(26) 1. 0 d
O5 O2- 4 e 0.7906(41) 0.8791(31) 0.3125(23) 1. 0 d
O6 O2- 4 e 0.6024(41) 0.1147(32) 0.3884(21) 1. 0 d
O7 O2- 4 e 0.5076(39) 0.8951(32) 0.1404(22) 1. 0 d
O8 O2- 4 e 0.1003(41) 0.8497(27) 0.3368(22) 1. 0 d
O9 O2- 4 e 0.9025(40) 0.8872(34) 0.1453(24) 1. 0 d
O10 O2- 4 e 0.4058(42) 0.1728(31) 0.1776(22) 1. 0 d
O11 O2- 4 e 0.0061(42) 0.1109(33) 0.3966(25) 1. 0 d
O12 O2- 4 e 0.3911(36) 0.8858(28) 0.2978(22) 1. 0 d
O13 O2- 4 e 0.116(4) 0.1151(28) 0.2336(22) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
V5+ 5.000
O2- -2.000
|
1000432.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000432.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_1000432
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Pannetier, J'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 196
_journal_page_last 203
_journal_paper_doi 10.1016/0022-4596(83)90188-3
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'Li Fe Sn O4'
_chemical_formula_sum 'Fe Li O4 Sn'
_chemical_name_common '(Ramsdellite group)'
_chemical_name_systematic 'Lithium iron(III) tin(IV) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.066(1)
_cell_length_b 5.066(1)
_cell_length_c 9.874(2)
_cell_volume 153.4
_exptl_crystal_density_meas 5.32
_refine_ls_R_factor_all 0.015
_cod_database_code 1000432
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,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
Li1 Li1+ 4 c 0.25 0.935(6) 0.466(3) 0.38 0 d
Li2 Li1+ 4 c 0.25 0.972(25) 0.605(4) 0.12 0 d
Fe1 Fe3+ 4 c 0.25 0.9861(7) 0.1419(2) 0.5 0 d
Sn1 Sn4+ 4 c 0.25 0.9861(7) 0.1419(2) 0.5 0 d
O1 O2- 4 c 0.25 0.7076(5) 0.2828(3) 1. 0 d
O2 O2- 4 c 0.25 0.2039(6) -0.0394(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1000433.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000433.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_1000433
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Pannetier, J'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 196
_journal_page_last 203
_journal_paper_doi 10.1016/0022-4596(83)90188-3
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'Li1.417 Fe.75 Sn1.083 O4'
_chemical_formula_sum 'Fe0.75 Li1.417 O4 Sn1.083'
_chemical_name_common '(Ramsdellite group)'
_chemical_name_systematic 'Lithium iron tin oxide (1.417/.75/1.083/4)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.074(1)
_cell_length_b 5.116(5)
_cell_length_c 9.881(3)
_cell_volume 155.4
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'Fe.75 Li1.417 O4 Sn1.083'
_cod_database_code 1000433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,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
Li1 Li1+ 4 c 0.25 0.907(6) 0.423(2) 0.625 0 d
Li2 Li1+ 4 c 0.25 0.9663(10) 0.1362(6) 0.083 0 d
Fe1 Fe3+ 4 c 0.25 0.9663(10) 0.1362(6) 0.375 0 d
Sn1 Sn4+ 4 c 0.25 0.9663(10) 0.1362(6) 0.542 0 d
O1 O2- 4 c 0.25 0.6602(14) 0.2704(6) 1. 0 d
O2 O2- 4 c 0.25 0.2154(14) -0.0347(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1000434.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000434.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_1000434
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Pannetier, J'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 196
_journal_page_last 203
_journal_paper_doi 10.1016/0022-4596(83)90188-3
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'Li Fe Sn O4'
_chemical_formula_sum 'Fe Li O4 Sn'
_chemical_name_systematic 'Lithium iron(III) tin(IV) oxide - DH'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 6.012(1)
_cell_length_b 6.012(1)
_cell_length_c 9.776(2)
_cell_volume 306.0
_exptl_crystal_density_meas 5.29
_refine_ls_R_factor_all 0.019
_cod_database_code 1000434
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,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
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 b 0.3333 0.6667 -0.095(4) 0.56 0 d
Fe1 Fe3+ 2 b 0.3333 0.6667 -0.095(4) 0.44 0 d
Li2 Li1+ 2 a 0. 0. 0.502(4) 1. 0 d
Sn1 Sn4+ 2 b 0.3333 0.6667 0.4862(15) 1. 0 d
Li3 Li1+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.1467 0 d
Fe2 Fe3+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.52 0 d
Sn2 Sn4+ 6 c 0.1675(15) -0.1675(15) 0.214(9) 0.3333 0 d
O1 O2- 2 a 0. 0. 0.3145(17) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.1076(9) 1. 0 d
O3 O2- 6 c 0.4808(7) -0.4808(7) 0.3464(15) 1. 0 d
O4 O2- 6 c 0.1737(16) -0.1737(16) 0.6036(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1000435.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000435.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_1000435
loop_
_publ_author_name
'Cavellec, M'
'Riou, D'
'Ferey, G'
_publ_section_title 'Synthetic spheniscidite'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1379
_journal_page_last 1381
_journal_volume 50
_journal_year 1994
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe2 (N H4) (O H) (P O4)2 (H2 O)2'
_chemical_formula_sum 'Fe2 H9 N O11 P2'
_chemical_name_mineral Spheniscidite
_chemical_name_systematic
;
Diiron(III) ammonium hydroxide bis(phosphate(V)) dihydrate
;
_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 102.803(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.8232(6)
_cell_length_b 9.7376(8)
_cell_length_c 9.8716(8)
_cell_volume 920.8
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H9 Fe2 N O11 P2'
_cod_database_code 1000435
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
Fe1 0.0069(2) 0.0007(1) 0.0008(1) 0.0075(2) -0.0002(1) 0.0064(2)
Fe2 0.0073(2) -0.0003(1) 0.0011(1) 0.0078(2) -0.0003(1) 0.0061(2)
P1 0.0071(2) 0.0006(2) 0.0022(2) 0.0071(2) -0.0006(2) 0.0072(2)
P2 0.0074(2) -0.0003(2) -0.0002(2) 0.0064(2) 0.0003(2) 0.0064(2)
O1 0.0123(8) -0.0010(6) -0.0015(6) 0.0078(7) 0.0025(6) 0.0107(7)
O2 0.0124(8) 0.0046(6) 0.0036(6) 0.0138(8) -0.0023(6) 0.0110(8)
O3 0.0132(8) -0.0004(6) 0.0060(6) 0.0078(7) -0.0013(6) 0.0133(8)
O4 0.0096(7) 0.0021(6) 0.0013(6) 0.0135(8) -0.0013(6) 0.0068(7)
O5 0.0097(7) -0.0019(6) 0.0025(6) 0.0118(8) -0.0032(6) 0.0101(7)
O6 0.0142(8) 0.0022(6) -0.0018(6) 0.0127(8) 0.0004(6) 0.0074(7)
O7 0.0088(7) -0.0009(6) 0.0020(6) 0.0088(7) -0.0003(6) 0.0084(7)
O8 0.0088(7) 0.0044(6) -0.0006(6) 0.0179(9) -0.0015(6) 0.0098(7)
O9 0.0171(8) -0.0055(6) 0.0034(6) 0.0100(8) -0.0011(6) 0.0104(8)
O10 0.0118(8) -0.0034(7) 0.0016(8) 0.0184(9) 0.0071(8) 0.029(1)
O11 0.033(1) -0.0034(9) 0.0098(9) 0.022(1) -0.0066(8) 0.023(1)
N1 0.020(1) 0.0013(9) 0.0030(9) 0.027(1) 0.0048(9) 0.016(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
Fe1 Fe3+ 4 e 0.60167(3) 0.23175(3) 0.31330(3) 1. 0 d
Fe2 Fe3+ 4 e 0.88696(3) 0.95511(3) 0.87003(3) 1. 0 d
P1 P5+ 4 e 0.79641(6) 0.03494(6) 0.14807(6) 1. 0 d
P2 P5+ 4 e 0.79230(6) 0.18304(6) 0.63129(6) 1. 0 d
O1 O2- 4 e 0.7814(2) 0.0406(2) 0.6986(2) 1. 0 d
O2 O2- 4 e 0.6877(2) 0.1309(2) 0.1833(2) 1. 0 d
O3 O2- 4 e 0.7135(2) 0.3934(2) 0.2846(2) 1. 0 d
O4 O2- 4 e 0.7623(2) 0.0184(2) -0.0121(2) 1. 0 d
O5 O2- 4 e 0.0549(2) -0.0931(2) 0.8012(2) 1. 0 d
O6 O2- 4 e 0.7375(2) 0.1688(2) 0.4751(2) 1. 0 d
O7 O2- 4 e 0.5007(2) 0.3587(2) 0.4403(2) 1. 0 d
O8 O2- 4 e 0.4451(2) 0.2718(2) 0.1578(2) 1. 0 d
O9 O2- 4 e 0.7952(2) 0.7840(2) 0.8045(2) 1. 0 d
O10 O2- 4 e 0.4941(2) 0.0534(2) 0.3443(2) 1. 2 d
O11 O2- 4 e 0.6809(3) 0.8532(2) 0.4654(2) 1. 2 d
N1 N3- 4 e 0.5103(3) 0.1894(3) 0.8969(3) 1. 4 d
H1 H1+ 4 e -1. -1. -1. 9. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000436.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000436.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_1000436
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Crosnier-Lopez, M P'
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 294
_journal_paper_doi 10.1006/jssc.1996.0385
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'La0.597 Li0.21 Ti O3'
_chemical_formula_sum 'La0.597 Li0.21 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.2/1/3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8714(1)
_cell_length_b 3.8714(1)
_cell_length_c 7.7789(3)
_cell_volume 116.6
_refine_ls_R_factor_all 0.113
_cod_original_formula_sum 'La.597 Li.21 O3 Ti'
_cod_database_code 1000436
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
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+ 1 a 0. 0. 0. 0.88 0 d
Li1 Li1+ 1 a 0. 0. 0. 0.06 0 d
La2 La3+ 1 b 0. 0. 0.5 0.304 0 d
Li2 Li1+ 1 b 0. 0. 0.5 0.36 0 d
Ti1 Ti4+ 2 h 0.5 0.5 0.2678(4) 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 4 i 0. 0.5 0.2538(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Li1+ 1.000
Ti4+ 4.000
O2- -2.000
|
1000437.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000437.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_1000437
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Crosnier-Lopez, M P'
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 294
_journal_paper_doi 10.1006/jssc.1996.0385
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'La0.557 Li0.33 Ti O3'
_chemical_formula_sum 'La0.557 Li0.33 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.3/1/3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8741(1)
_cell_length_b 3.8741(1)
_cell_length_c 7.7459(5)
_cell_volume 116.3
_refine_ls_R_factor_all 0.074
_cod_original_formula_sum 'La.557 Li.33 O3 Ti'
_cod_database_code 1000437
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
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+ 1 a 0. 0. 0. 0.784 0 d
Li1 Li1+ 1 a 0. 0. 0. 0.16 0 d
La2 La3+ 1 b 0. 0. 0.5 0.32 0 d
Li2 Li1+ 1 b 0. 0. 0.5 0.5 0 d
Ti1 Ti4+ 2 h 0.5 0.5 0.2670(6) 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 4 i 0. 0.5 0.251(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Li1+ 1.000
Ti4+ 4.000
O2- -2.000
|
1000438.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000438.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_1000438
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Crosnier-Lopez, M P'
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 294
_journal_paper_doi 10.1006/jssc.1996.0385
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'La0.587 Li0.24 Ti O3'
_chemical_formula_sum 'La0.587 Li0.24 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.2/1/3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.87
_cell_length_b 3.87
_cell_length_c 7.78
_cell_volume 116.5
_cod_original_formula_sum 'La.587 Li.24 O3 Ti'
_cod_database_code 1000438
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
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+ 1 a 0. 0. 0. 0.912 0 d
Li1 Li1+ 1 a 0. 0. 0. 0.05 0 d
La2 La3+ 1 b 0. 0. 0.5 0.256 0 d
Li2 Li1+ 1 b 0. 0. 0.5 0.43 0 d
Ti1 Ti4+ 2 h 0.5 0.5 0.263 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 4 i 0. 0.5 0.2446 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Li1+ 1.000
Ti4+ 4.000
O2- -2.000
|
1000439.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000439.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_1000439
loop_
_publ_author_name
'Moron, M C'
'Bulou, A'
'Pique, C'
'Fourquet, J L'
_publ_section_title
;
Structural phase transitions in Rb Fe F4: I.Powder and single crystal X-
ray diffraction study of the room temperature phase
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 8269
_journal_page_last 8275
_journal_paper_doi 10.1088/0953-8984/2/42/005
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Rb (Fe F4)'
_chemical_formula_sum 'F4 Fe Rb'
_chemical_name_systematic 'Rubidium tetrafluoroferrate(III)'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2b 2a'
_symmetry_space_group_name_H-M 'P m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.6651(13)
_cell_length_b 7.6316(15)
_cell_length_c 6.2789(6)
_cell_volume 367.3
_refine_ls_R_factor_all 0.065
_cod_database_code 1000439
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
-x,-y,-z
1/2-x,y,z
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
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 4 d 0.25 0.2824(2) 0.5136(5) 1. 0 d
F1 F1- 4 c 0. 0.25 -0.0711(22) 1. 0 d
F2 F1- 4 d 0.25 -0.0093(10) -0.0630(22) 1. 0 d
F3 F1- 8 e 0.0410(9) 0.0497(9) 0.2889(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Rb1+ 1.000
F1- -1.000
|
1000440.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000440.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_1000440
loop_
_publ_author_name
'Toumi, M.'
'Chabchoub, S.'
'Smiri-Dogguy, L.'
'Laligant, Y.'
_publ_section_title
;
Ab-initio powder structure determination of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~:
a new phosphate with a M(T\F~4~)~4~ chain structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 1249
_journal_page_last 1257
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Ca Ba2 (H P O4)2 (H2 P O4)2'
_chemical_formula_sum 'Ba2 Ca H6 O16 P4'
_chemical_name_systematic
;
Calcium dibarium bis(hydrogenphosphate(V)) bis(dihydrogenphosphate(V))
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yab'
_space_group_name_H-M_alt 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 100.767(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.3872(2)
_cell_length_b 10.2046(1)
_cell_length_c 5.4946(1)
_cell_volume 682.3
_database_code_amcsd 0012618
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'H6 Ba2 Ca O16 P4'
_cod_database_code 1000440
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 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
Ba1 Ba2+ 4 e 0.3236(1) 0.1559(1) 0.1422(2) 1. 0 d
Ca1 Ca2+ 2 a 0.5 0.5 0. 1. 0 d
P1 P5+ 4 e 0.0508(5) 0.3063(5) 0.7581(10) 1. 0 d
P2 P5+ 4 e 0.2019(5) -0.0082(6) 0.5832(11) 1. 0 d
O1 O2- 4 e 0.1753(10) 0.3103(11) 0.8156(23) 1. 0 d
O2 O2- 4 e 0.0243(9) 0.2616(10) 0.4822(22) 1. 0 d
O3 O2- 4 e 0.2180(9) 0.8383(13) 0.5066(19) 1. 0 d
O4 O2- 4 e 0.0061(10) 0.4604(12) 0.7289(22) 1. 0 d
O5 O2- 4 e 0.314(1) 0.0669(10) 0.6233(24) 1. 0 d
O6 O2- 4 e 0.1239(10) 0.0516(10) 0.3452(22) 1. 0 d
O7 O2- 4 e 0.0034(9) 0.2353(11) -0.0497(22) 1. 0 d
O8 O2- 4 e 0.1543(9) -0.0089(11) 0.8178(26) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012618
|
1000441.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000441.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_1000441
loop_
_publ_author_name
'Le Meins, J-M'
'Hemon-Ribaud, A'
'Courbion, G'
_publ_section_title
;
Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1165
_journal_page_last 1166
_journal_volume 53
_journal_year 1997
_chemical_formula_structural 'Sr2 (Fe F5) (Fe (H2 O) F5)'
_chemical_formula_sum 'F10 Fe2 H2 O Sr2'
_chemical_name_systematic
;
Distrontium pentfluoroferrate(III) aquapentafluoroferrate(III)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-C 2ac 2'
_symmetry_space_group_name_H-M 'C m c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.848(2)
_cell_length_b 19.86699(400)
_cell_length_c 10.773(3)
_cell_volume 1679.7
_refine_ls_R_factor_all 0.0772
_cod_original_formula_sum 'H2 F10 Fe2 O Sr2'
_cod_database_code 1000441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2-y,1/2+z
x,1/2+y,1/2-z
-x,-y,-z
-x,y,z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,-y,1/2+z
1/2+x,y,1/2-z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,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
Sr1 0.0069(2) 0. -0.0007(2) 0.0114(2) 0. 0.0109(2)
Sr2 0.0068(2) 0. 0. 0.0083(2) -0.0006(2) 0.0093(2)
Fe1 0.0080(3) 0. -0.0013(3) 0.0066(3) 0. 0.0097(4)
Fe2 0.0073(3) 0. 0. 0.0079(3) 0.0002(3) 0.0082(3)
F1 0.0144(11) 0.0008(10) -0.002(1) 0.0124(9) -0.0025(9) 0.0141(11)
F2 0.0077(10) 0.0013(9) 0.0001(11) 0.0145(10) -0.0032(10) 0.0211(12)
F3 0.0137(11) -0.0024(10) -0.0006(11) 0.0166(10) 0.0107(11) 0.0265(14)
F4 0.014(2) 0. 0. 0.016(2) -0.0024(13) 0.010(2)
F5 0.018(2) 0. 0. 0.020(2) 0.002(2) 0.0107(14)
F6 0.0094(15) 0. 0. 0.017(2) -0.001(2) 0.020(2)
F7 0.0074(14) 0. 0. 0.0088(14) -0.0009(13) 0.015(2)
O1 0.014(2) 0. 0. 0.0054(14) 0.003(2) 0.023(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
Sr1 Sr2+ 8 e 0.25 0.28088(2) 0.25 1. 0 d
Sr2 Sr2+ 8 f 0. 0.11917(3) 0.45274(5) 1. 0 d
Fe1 Fe3+ 8 e 0.25 0.46627(4) 0.25 1. 0 d
Fe2 Fe3+ 8 f 0. 0.18264(4) 0.06392(8) 1. 0 d
F1 F1- 16 g 0.1994(3) 0.39572(11) 0.1356(2) 1. 0 d
F2 F1- 16 g 0.2403(3) 0.18836(11) 0.0780(2) 1. 0 d
F3 F1- 16 g 0.2919(3) 0.03352(11) 0.1268(3) 1. 0 d
F4 F1- 8 f 0. 0.3010(2) 0.3880(3) 1. 0 d
F5 F1- 8 f 0. 0.1800(2) 0.2468(4) 1. 0 d
F6 F1- 8 f 0. 0.4704(2) 0.2890(4) 1. 0 d
F7 F1- 8 f 0. 0.28067(15) 0.1019(3) 1. 0 d
O1 O2- 8 f 0. 0.0841(2) 0.0472(4) 1. 0 d
H1 H1+ 16 g 0.098(3) 0.0527(19) 0.083(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000442.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000442.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_1000442
loop_
_publ_author_name
'Ollivier, Benoist'
'Retoux, Richard'
'Lacorre, Philippe'
'Massiot, Dominique'
'F\'erey, G\'erard'
_publ_section_title
;
Crystal structure of \k-alumina: an X-ray powder diffraction, TEM
and NMR study
;
_journal_coden_ASTM JMACEP
_journal_issue 6
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1049
_journal_page_last 1056
_journal_paper_doi 10.1039/a700054e
_journal_volume 7
_journal_year 1997
_chemical_formula_structural 'Al2 O3'
_chemical_formula_sum 'Al2 O3'
_chemical_name_systematic 'Aluminium oxide - \k'
_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 4.8437(2)
_cell_length_b 8.3300(3)
_cell_length_c 8.9547(4)
_cell_volume 361.3
_refine_ls_R_factor_all 0.033
_cod_database_code 1000442
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
Al1 Al3+ 4 a 0.6787(6) 0.8416(4) 0. 1. 0 d
Al2 Al3+ 4 a 0.1846(11) 0.3432(7) 0.7868(7) 1. 0 d
Al3 Al3+ 4 a 0.8115(8) 0.6489(5) 0.6972(7) 1. 0 d
Al4 Al3+ 4 a 0.6677(7) 0.4696(3) 0.9993(11) 1. 0 d
O1 O2- 4 a 0.3290(16) 0.8313(9) 0.8927(7) 1. 0 d
O2 O2- 4 a 0.0248(12) 0.4908(7) 0.6292(12) 1. 0 d
O3 O2- 4 a 0.4717(13) 0.6647(8) 0.6381(11) 1. 0 d
O4 O2- 4 a 0.5145(15) 0.6728(7) 0.1212(9) 1. 0 d
O5 O2- 4 a 0.8608(16) 0.3301(11) 0.8662(7) 1. 0 d
O6 O2- 4 a 0.3360(17) 0.4992(7) 0.9000(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8164808
2 AMCSD 0013079
|
1000443.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000443.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_1000443
loop_
_publ_author_name
'Maguer, J-J'
'Crosnier-Lopez, M P'
'Courbion, G'
_publ_section_title
;
"Chimie douce" synthesis and ab initio structure determination of (H3
O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 42
_journal_page_last 51
_journal_paper_doi 10.1006/jssc.1996.7145
_journal_volume 128
_journal_year 1997
_chemical_formula_structural '(H3 O) (Yb3 F10) (H2 O)'
_chemical_formula_sum 'F10 H5 O2 Yb3'
_chemical_name_systematic 'Oxonium triytterbium decafluoride hydrate'
_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 16
_cell_length_a 15.326(1)
_cell_length_b 15.326(1)
_cell_length_c 15.326(1)
_cell_volume 3599.9
_refine_ls_R_factor_all 0.061
_cod_depositor_comments
;
1. Commenting out the "funny" dummy hydrogen sites;
2. Setting attached hydrogen couts at the O2 site (water) to 2,
since this is the only obvious place for the two missing
hydrogens per molecular unit;
3. Incresing the number of decimal places in the 1/3 occupancy of
the O2 site so that computed summary formulae match the declare
formulae ad least when computing in double precision floats.
Saulius Gra\<zulis
2014-10-05
;
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H5 F10 O2 Yb3'
_cod_database_code 1000443
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
Yb1 Yb3+ 48 f 0.375 0.375 0.0531(1) 1. 0 d
F1 F1- 96 h 0. 0.8749(4) 0.1251(4) 1. 0 d
F2 F1- 32 e 0.2118(4) 0.2118(4) 0.2118(4) 1. 0 d
F3 F1- 32 e 0.0538(4) 0.0538(4) 0.0538(4) 1. 0 d
O1 O2- 16 d 0.5 0.5 0.5 1. 3 d
O2 O2- 48 f 0.375 0.375 0.245(2) 0.333333333333333333 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000444.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000444.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_1000444
loop_
_publ_author_name
'Maguer, J-J'
'Crosnier-Lopez, M P'
'Courbion, G'
_publ_section_title
;
"Chimie douce" synthesis and ab initio structure determination of (H3
O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 42
_journal_page_last 51
_journal_paper_doi 10.1006/jssc.1996.7145
_journal_volume 128
_journal_year 1997
_chemical_formula_structural 'K (Yb3 F10) (H2 O)'
_chemical_formula_sum 'F10 H2 K O Yb3'
_chemical_name_systematic
;
Potassium triytterbium decafluoride hydrate - $-delta
;
_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 16
_cell_length_a 15.339(1)
_cell_length_b 15.339(1)
_cell_length_c 15.339(1)
_cell_volume 3609.0(4)
_refine_ls_R_factor_all 0.061
_cod_depositor_comments
;
1. Commenting out the "funny" dummy hydrogen sites;
2. Setting attached hydrogen couts at the O2 site (water) to 2,
since this is the only obvious place for the two missing
hydrogens per molecular unit;
3. Incresing the number of decimal places in the 1/3 occupancy of
the O2 site so that computed summary formulae match the declare
formulae ad least when computing in double precision floats.
Saulius Gra\<zulis
2014-10-05
Correcting cell constants and recalculating the cell volume after
the abstract of the original paper
(http://www.sciencedirect.com/science/article/pii/S0022459696971455)
Saulius Gra\<zulis
2014-10-05
;
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H2 F10 K O Yb3'
_cod_database_code 1000444
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
Yb1 Yb3+ 48 f 0.375 0.375 0.0530(1) 1. 0 d
F1 F1- 96 h 0. 0.8761(3) 0.1239(3) 1. 0 d
F2 F1- 32 e 0.2131(3) 0.2131(3) 0.2131(3) 1. 0 d
F3 F1- 32 e 0.0524(3) 0.0524(3) 0.0524(3) 1. 0 d
K1 K1+ 16 d 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.375 0.375 0.251(2) 0.333333333333333333 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
F1- -1.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1000445.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000445.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_1000445
loop_
_publ_author_name
'Croguennec, L'
'Deniard, P'
'Brec, R'
'Couzi, M'
'Sourisseau, C'
'Fourquet, J L'
'Calage, Y'
_publ_section_title
;
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 189
_journal_page_last 197
_journal_paper_doi 10.1006/jssc.1997.7269
_journal_volume 131
_journal_year 1997
_chemical_formula_structural '(N H4)2 (Fe F5)'
_chemical_formula_sum 'F5 Fe H8 N2'
_chemical_name_systematic
;
Diammonium catena-pentafluoroferrate(III) - $-beta
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.3385(3)
_cell_length_b 7.6191(2)
_cell_length_c 11.0298(4)
_cell_volume 532.7
_cod_original_formula_sum 'H8 F5 Fe N2'
_cod_database_code 1000445
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 c 0.428(1) 0.25 0.1958(9) 1. 4 d
N2 N3- 4 c 0.510(1) 0.25 0.8584(9) 1. 4 d
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0.0880(6) 0.25 0.0082(6) 1. 0 d
F2 F1- 8 d 0.2271(7) 0.0521(5) 0.4367(5) 1. 0 d
F3 F1- 8 d 0.1051(8) 0.5265(7) 0.1595(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Fe3+ 3.000
F1- -1.000
H1+ 1.000
|
1000446.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000446.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_1000446
loop_
_publ_author_name
'Croguennec, L'
'Deniard, P'
'Brec, R'
'Couzi, M'
'Sourisseau, C'
'Fourquet, J L'
'Calage, Y'
_publ_section_title
;
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 189
_journal_page_last 197
_journal_paper_doi 10.1006/jssc.1997.7269
_journal_volume 131
_journal_year 1997
_chemical_formula_structural '(N H4)2 (Fe F5)'
_chemical_formula_sum 'F5 Fe H8 N2'
_chemical_name_systematic
;
Diammonium catena-pentafluoroferrate(III) - $-beta
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.3269(5)
_cell_length_b 7.6076(2)
_cell_length_c 10.9802(9)
_cell_volume 528.5
_refine_ls_R_factor_all 0.013
_cod_original_formula_sum 'H8 F5 Fe N2'
_cod_database_code 1000446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 c 0.442(4) 0.25 0.198(3) 1. 4 d
N2 N3- 4 c 0.512(4) 0.25 0.854(3) 1. 4 d
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0.081(1) 0.25 -0.002(2) 1. 0 d
F2 F1- 8 d 0.225(2) 0.045(1) 0.442(1) 1. 0 d
F3 F1- 8 d 0.102(2) 0.546(2) 0.163(1) 1. 0 d
H1 H1+ 8 d 0.426(7) 0.3573 0.872(8) 1. 0 d
H2 H1+ 4 c 0.64(1) 0.25 0.90(1) 1. 0 d
H3 H1+ 4 c 0.55(2) 0.25 0.766(5) 1. 0 d
H4 H1+ 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Fe3+ 3.000
F1- -1.000
H1+ 1.000
|
1000447.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000447.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_1000447
loop_
_publ_author_name
'Fompeyrine, J'
'Darriet, J'
'Maguer, J-J'
'Greneche, J M'
'Courbion, G'
'Roisnel, T'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 198
_journal_page_last 214
_journal_paper_doi 10.1006/jssc.1997.7352
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'Ba2 Ni2 F7 Cl'
_chemical_formula_sum 'Ba2 Cl F7 Ni2'
_chemical_name_systematic 'Dibarium dinickel heptafluoride chloride'
_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 106.72(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.602(1)
_cell_length_b 5.766(1)
_cell_length_c 8.788(1)
_cell_volume 368.9
_refine_ls_R_factor_all 0.094
_cod_database_code 1000447
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 0.3111(1) 0.25 0.5819(21) 1. 0 d
Ba2 Ba2+ 2 e 0.3073(11) 0.25 0.0687(21) 1. 0 d
Ni1 Ni2+ 2 e 0.8245(7) 0.25 0.7182(8) 1. 0 d
Ni2 Ni2+ 2 e 0.8152(7) 0.25 0.1795(7) 1. 0 d
Cl1 Cl1- 2 e 0.8832(5) 0.25 0.4710(8) 1. 0 d
F1 F1- 4 f 0.6323(7) 0.0038(10) 0.1555(14) 1. 0 d
F2 F1- 4 f 0.0023(10) -0.0035(18) 0.8269(5) 1. 0 d
F3 F1- 4 f 0.6340(7) 0.0066(10) 0.6561(14) 1. 0 d
F4 F1- 2 e 0.756(1) 0.25 0.9363(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000448.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000448.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_1000448
loop_
_publ_author_name
'Fompeyrine, J'
'Darriet, J'
'Maguer, J-J'
'Greneche, J M'
'Courbion, G'
'Roisnel, T'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 198
_journal_page_last 214
_journal_paper_doi 10.1006/jssc.1997.7352
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'Ba2 Mn Ni F7 Cl'
_chemical_formula_sum 'Ba2 Cl F7 Mn Ni'
_chemical_name_systematic
;
Dibarium manganese nickel heptafluoride chloride
;
_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 106.63(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.746(1)
_cell_length_b 5.820(1)
_cell_length_c 8.898(1)
_cell_volume 384.4
_refine_ls_R_factor_all 0.061
_cod_database_code 1000448
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 0.323(2) 0.25 0.576(3) 1. 0 d
Ba2 Ba2+ 2 e 0.323(1) 0.25 0.081(3) 1. 0 d
Mn1 Mn2+ 2 e 0.830(2) 0.25 0.723(3) 0.5 0 d
Ni1 Ni2+ 2 e 0.830(2) 0.25 0.723(3) 0.5 0 d
Mn2 Mn2+ 2 e 0.799(3) 0.25 0.164(3) 0.5 0 d
Ni2 Ni2+ 2 e 0.799(3) 0.25 0.164(3) 0.5 0 d
Cl1 Cl1- 2 e 0.881(1) 0.25 0.463(1) 1. 0 d
F1 F1- 4 f 0.634(1) 0.004(1) 0.161(2) 1. 0 d
F2 F1- 4 f -0.027(1) -0.032(2) 0.823(1) 1. 0 d
F3 F1- 4 f 0.631(1) 0.009(1) 0.656(2) 1. 0 d
F4 F1- 2 e 0.747(1) 0.25 0.938(2) 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
|
1000449.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000449.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_1000449
loop_
_publ_author_name
'Fompeyrine, J'
'Darriet, J'
'Maguer, J-J'
'Greneche, J M'
'Courbion, G'
'Roisnel, T'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 198
_journal_page_last 214
_journal_paper_doi 10.1006/jssc.1997.7352
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'Ba2 Fe Co F7 Cl'
_chemical_formula_sum 'Ba2 Cl Co F7 Fe'
_chemical_name_systematic 'Dibarium iron cobalt heptafluoride chloride'
_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 106.80(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.749(1)
_cell_length_b 5.771(1)
_cell_length_c 8.950(1)
_cell_volume 383.2
_refine_ls_R_factor_all 0.069
_cod_database_code 1000449
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 0.322(1) 0.25 0.586(2) 1. 0 d
Ba2 Ba2+ 2 e 0.323(1) 0.25 0.075(3) 1. 0 d
Fe1 Fe2+ 2 e 0.831(1) 0.25 0.709(2) 0.5 0 d
Co1 Co2+ 2 e 0.831(1) 0.25 0.709(2) 0.5 0 d
Fe2 Fe2+ 2 e 0.819(1) 0.25 0.172(1) 0.5 0 d
Co2 Co2+ 2 e 0.819(1) 0.25 0.172(1) 0.5 0 d
Cl1 Cl1- 2 e 0.876(1) 0.25 0.472(1) 1. 0 d
F1 F1- 4 f 0.635(1) 0.008(1) 0.152(1) 1. 0 d
F2 F1- 4 f 0.021(1) 0.043(1) 0.836(1) 1. 0 d
F3 F1- 4 f 0.637(1) 0.002(1) 0.656(2) 1. 0 d
F4 F1- 2 e 0.756(1) 0.25 0.938(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe2+ 2.000
Co2+ 2.000
Cl1- -1.000
F1- -1.000
|
1000450.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000450.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_1000450
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
'Antic-Fidancev, E'
'Lemaitre-Blaise, M'
_publ_section_title
;
Structural and optical investigations of sodium europium carbonate Na3
Eu (C O3)3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 33
_journal_page_last 40
_journal_paper_doi 10.1006/jssc.1997.7400
_journal_volume 132
_journal_year 1997
_chemical_formula_structural 'Na3 Eu (C O3)3'
_chemical_formula_sum 'C3 Eu Na3 O9'
_chemical_name_systematic 'Trisodium europium tricarbonate'
_space_group_IT_number 40
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 40
_symmetry_space_group_name_Hall 'A 2 -2a'
_symmetry_space_group_name_H-M 'A m a 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.942(2)
_cell_length_b 11.024(3)
_cell_length_c 7.147(2)
_cell_volume 783.3
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'Eu Na3 O9'
_cod_database_code 1000450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
x,1/2+y,1/2+z
-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_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 0.0118(5) 0. 0. 0.0067(4) 0.0024(20) 0.0094(5)
Na2 0.0166(8) -0.0012(6) 0. 0.0124(6) 0. 0.0209(8)
Na3 0.0137(7) 0. 0. 0.0102(6) 0.0022(6) 0.0170(7)
Eu1 0.0070(5) 0. 0. 0.0061(5) 0.00045(9) 0.0077(5)
C1 0.0093(8) -0.0007(7) 0.0016(7) 0.0104(8) .0000(6) 0.0086(7)
C2 0.0137(13) 0. 0. 0.007(1) -0.0022(9) 0.0125(13)
O1 0.0285(15) 0. 0. 0.0094(10) 0.0020(8) 0.0118(10)
O2 0.0075(6) 0.0024(6) 0.0028(5) 0.0158(7) 0.0015(6) 0.0142(7)
O3 0.0095(7) -0.0029(6) -0.0034(6) 0.0119(7) 0.0046(6) 0.0217(9)
O4 0.0276(15) 0. 0. 0.0111(10) -0.0040(9) 0.0148(11)
O5 0.0140(8) -0.0034(7) -0.0046(7) 0.0164(8) 0.0108(7) 0.0222(9)
O6 0.0206(13) 0. 0. 0.0114(9) 0.0019(7) 0.0097(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
Na1 Na1+ 4 b 0.25 0.7926(1) 0.0019(8) 1. 0 d
Na2 Na1+ 4 a 0. 0. 0.0667(3) 1. 0 d
Na3 Na1+ 4 b 0.25 0.0180(2) 0.3874(3) 1. 0 d
Eu1 Eu3+ 4 b 0.25 0.72838(1) 0.5 1. 0 d
C1 C4+ 8 c -0.0011(3) 0.2039(2) 0.3259(4) 1. 0 d
C2 C4+ 4 b 0.25 0.0122(3) 0.7714(5) 1. 0 d
O1 O2- 4 b 0.25 0.1158(3) 0.6924(4) 1. 0 d
O2 O2- 8 c 0.1131(2) 0.1648(2) 0.2662(3) 1. 0 d
O3 O2- 8 c 0.1093(2) 0.8586(2) 0.2991(3) 1. 0 d
O4 O2- 4 b 0.25 0.4133(3) 0.1790(5) 1. 0 d
O5 O2- 8 c 0.0101(2) 0.1969(2) -0.0830(4) 1. 0 d
O6 O2- 4 b 0.25 0.0096(3) -0.0444(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Eu3+ 3.000
C4+ 4.000
O2- -2.000
|
1000451.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000451.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_1000451
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Crosnier-Lopez, M P'
_publ_section_title
;
Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 439
_journal_page_last 443
_journal_paper_doi 10.1002/zaac.19976230170
_journal_volume 623
_journal_year 1997
_chemical_formula_structural 'Ba4 (Mo2 O5 F7) (H F2)3 (H2 O)'
_chemical_formula_sum 'Ba4 F13 H5 Mo2 O6'
_chemical_name_systematic
;
Tetrabarium heptafluoropentaoxodimolybdate tris(hydrogendifluoride)
hydrate
;
_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 16.49699(100)
_cell_length_b 8.6939(5)
_cell_length_c 11.5174(6)
_cell_volume 1651.9
_refine_ls_R_factor_all 0.0295
_cod_original_formula_sum 'H5 Ba4 F13 Mo2 O6'
_cod_database_code 1000451
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 0.0131(2) 0.0003(1) 0. 0.0090(2) 0. 0.0168(3)
Ba2 0.0125(1) -0.0004(1) 0.0006(1) 0.0106(1) -0.0001(1) 0.0098(1)
Ba3 0.0137(2) -0.0001(1) 0. 0.0088(2) 0. 0.0141(3)
Mo1 0.0103(2) 0.0003(1) 0.0002(1) 0.0131(2) -0.0004(2) 0.0078(2)
O1 0.0212(27) 0.0020(23) 0. 0.0199(27) 0. 0.0294(35)
O2 0.0275(21) -0.0041(15) 0.0068(20) 0.0117(15) -0.0025(17) 0.0254(27)
O3 0.0153(17) 0.0050(15) 0.0069(17) 0.0281(21) -0.0048(21) 0.0279(24)
O4 0.0236(30) .0000(25) 0. 0.0342(32) 0. 0.0137(29)
F1 0.0144(18) 0.0004(19) 0. 0.0167(20) 0. 0.0124(19)
F2 0.0337(21) 0.0027(14) -0.0076(13) 0.0256(18) -0.0012(19) 0.0098(15)
F3 0.0135(12) 0.0009(12) 0.0017(11) 0.0133(12) -0.0001(14) 0.0190(16)
F4 0.0260(19) -0.0010(12) 0.0003(14) 0.0128(14) 0.0020(15) 0.0251(24)
F5 0.0204(17) 0.0090(15) -0.0050(16) 0.0314(19) 0.0100(17) 0.0240(26)
F6 0.0198(17) 0.0082(14) -0.0033(16) 0.0263(17) -0.0062(16) 0.0253(26)
F7 0.0349(30) -0.0161(24) 0. 0.0276(28) 0. 0.0164(34)
F8 0.0276(28) -0.0123(22) 0. 0.0243(26) 0. 0.0242(39)
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 g 0.3125(1) 0.0145(1) 0. 1. 0 d
Ba2 Ba2+ 8 h 0.1106(1) 0.2545(1) 0.1799(1) 1. 0 d
Ba3 Ba2+ 4 g 0.3090(1) 0.4878(1) 0. 1. 0 d
Mo1 Mo6+ 8 h 0.3416(1) 0.2532(1) 0.3399(1) 1. 0 d
O1 O2- 4 g 0.0654(4) 0.7527(7) 0.5 1. 2 d
O2 O2- 8 h 0.3289(3) 0.4514(4) 0.3479(4) 1. 0 d
O3 O2- 8 h 0.4416(3) 0.2339(5) 0.3047(5) 1. 0 d
O4 O2- 4 g 0.3434(4) 0.2131(8) 0.5 1. 0 d
F1 F1- 4 g 0.2932(3) 0.7473(56) 0.5 1. 0 d
F2 F1- 8 h 0.3047(3) 0.2485(4) 0.1765(3) 1. 0 d
F3 F1- 8 h 0.2105(2) 0.2513(3) 0.3699(3) 1. 0 d
F4 F1- 8 h 0.1895(2) 0.5282(4) 0.1743(4) 1. 0 d
F5 F1- 8 h 0.0605(2) 0.0624(5) 0.3575(4) 1. 1 d
F6 F1- 8 h 0.0601(2) 0.4355(5) 0.3622(4) 1. 1 d
F7 F1- 4 g 0.0447(4) 0.0978(7) 0. 1. 1 d
F8 F1- 4 g 0.4457(4) 0.9210(7) 0.5 1. 1 d
H8 H1+ 4 g -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo6+ 6.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1000452.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000452.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_1000452
loop_
_publ_author_name
'Laligant, Y'
'Calage, Y'
'Torres Tapia, E'
'Greneche, J M'
'Varret, F'
'Ferey, G'
_publ_section_title
;
Crystal structure of the inverse weberite Zn Fe F5 (H2 O)2, magnetic
and moessbauer study of the antiferromagnet Zn Fe F5 (H2 O)2 and
ferrimagnet Mn Fe F5 (H2 O)2
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 283
_journal_page_last 290
_journal_paper_doi 10.1016/0304-8853(86)90040-5
_journal_volume 61
_journal_year 1986
_chemical_compound_source synthetic
_chemical_formula_structural 'Zn Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 O2 Zn'
_chemical_name_common 'Weberite (Zn,Fe) inverse'
_chemical_name_systematic 'Zinc iron pentafluoride dihydrate'
_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 7.475(1)
_cell_length_b 10.766(1)
_cell_length_c 6.594(1)
_cell_volume 530.7
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'H4 F5 Fe O2 Zn'
_cod_database_code 1000452
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
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 4 e 0. 0.25 0.3318(4) 1. 0 d
F2 F1- 16 j 0.2 0.1234(2) 0.0509(4) 1. 0 d
O1 O2- 8 h 0.5 0.5651(3) 0.1971(7) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1000247
|
1000453.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000453.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_1000453
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 183
_journal_page_last 196
_journal_paper_doi 10.1088/0022-3719/15/2/004
_journal_volume 15
_journal_year 1982
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroaluminate'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.6586(1)
_cell_length_b 3.6586(1)
_cell_length_c 6.3061(1)
_cell_volume 84.4
_refine_ls_R_factor_all 0.0166
_cod_database_code 1000453
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
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Rb1 2.09(8) 0. 0. 2.09(8) 0. 5.6(1)
F1 1.01(7) 0. 0. 4.1(1) 0. 4.89(8)
F2 3.61 0. 0. 3.61 0. 1.48(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
Rb1 Rb1+ 1 d 0.5 0.5 0.5 1. 0 d
Al1 Al3+ 1 a 0. 0. 0. 1. 0 d
F1 F1- 2 f 0.5 0. 0. 1. 0 d
F2 F1- 2 g 0. 0. 0.2770(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000454.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000454.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_1000454
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 183
_journal_page_last 196
_journal_paper_doi 10.1088/0022-3719/15/2/004
_journal_volume 15
_journal_year 1982
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroaluminate'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.1375(1)
_cell_length_b 5.1375(1)
_cell_length_c 6.2912(1)
_cell_volume 166.0
_refine_ls_R_factor_all 0.0304
_cod_database_code 1000454
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
-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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Rb1 1.2(1) 0. 0. 1.2(1) 0. 4.5(2)
F1 1.40(8) -1.01(7) 0. 1.40(8) 0. 4.3(1)
F2 2.43(9) 0. 0. 2.43(9) 0. 1.6(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
Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 g 0.2801(3) 0.2199(3) 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.2771(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000455.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000455.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_1000455
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 183
_journal_page_last 196
_journal_paper_doi 10.1088/0022-3719/15/2/004
_journal_volume 15
_journal_year 1982
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroaluminate'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.1227(1)
_cell_length_b 5.1227(1)
_cell_length_c 6.2815(2)
_cell_volume 164.8
_refine_ls_R_factor_all 0.0394
_cod_database_code 1000455
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
-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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Rb1 0.7(1) 0. 0. 0.7(1) 0. 2.9(2)
F1 0.97(6) -0.57(7) 0. 0.97(6) 0. 3.1(1)
F2 1.76(7) 0. 0. 1.76(7) 0. 1.2(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
Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 g 0.2841(3) 0.2159(3) 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.2776(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000456.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000456.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_1000456
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 183
_journal_page_last 196
_journal_paper_doi 10.1088/0022-3719/15/2/004
_journal_volume 15
_journal_year 1982
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroaluminate'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.2285(2)
_cell_length_b 7.2252(2)
_cell_length_c 6.2624(1)
_cell_volume 327.1
_refine_ls_R_factor_all 0.0425
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_database_code 1000456
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
-x,-y,-z
1/2+x,-y,-z
-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
Rb1 Rb1+ 2 a 0.25 0.25 0.480(2) 1. 0 d
Rb2 Rb1+ 2 b 0.25 0.75 0.518(2) 1. 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 4 e 0.25 -0.0304(8) .000(3) 1. 0 d
F2 F1- 4 f 0.040(1) 0.25 0.0330(6) 1. 0 d
F3 F1- 8 g -0.001(2) -0.0186(2) 0.2786(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000457.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000457.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_1000457
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 183
_journal_page_last 196
_journal_paper_doi 10.1088/0022-3719/15/2/004
_journal_volume 15
_journal_year 1982
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroaluminate'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.2124(2)
_cell_length_b 7.2073(2)
_cell_length_c 6.2396(1)
_cell_volume 324.3
_refine_ls_R_factor_all 0.0398
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_database_code 1000457
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
-x,-y,-z
1/2+x,-y,-z
-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
Rb1 Rb1+ 2 a 0.25 0.25 0.487(1) 1. 0 d
Rb2 Rb1+ 2 b 0.25 0.75 0.533(1) 1. 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 4 e 0.25 -0.0356(7) -0.021(1) 1. 0 d
F2 F1- 4 f 0.0396(6) 0.25 0.0350(8) 1. 0 d
F3 F1- 8 g -0.0098(6) -0.0232(3) 0.2786(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000458.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000458.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_1000458
loop_
_publ_author_name
'Loiseau, T'
'Taulelle, F'
'Ferey, G'
_publ_section_title
;
Crystal structure and solid-state nuclear magnetic resonance
characterization of an oxyfluorinated three-dimensional framework
gallophosphate with ULM-4 structural type. Structural relationships
with (Ga As O4)-2
;
_journal_coden_ASTM MCMTEV
_journal_name_full 'Microporous Materials'
_journal_page_first 83
_journal_page_last 93
_journal_paper_doi 10.1016/S0927-6513(96)00094-6
_journal_volume 9
_journal_year 1997
_chemical_formula_structural
;
(Ga3 (P O4)3 F2) ((N H3) (C H2)3 (N H3))0.75 (H3 O)0.5
;
_chemical_formula_sum 'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3'
_chemical_name_systematic
;
Trigallium tris(phosphate(V)) difluoride - 1,3-diaminopropane - oxonium
(1/0.75/0.5)
;
_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 94.21(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.674(1)
_cell_length_b 10.190(2)
_cell_length_c 16.82599(300)
_cell_volume 1483.2
_refine_ls_R_factor_all 0.045
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'F2 Ga3 H10.5 N1.5 O12.5 P3' to 'C2.25 H10.5 F2 Ga3 N1.5 O12.5 P3'.
Antanas Vaitkus,
2018-07-07
Removing dummy hydrogen atoms.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H10.5 F2 Ga3 N1.5 O12.5 P3'
_cod_database_code 1000458
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 0.2689(1) 0.8271(1) 0.2010(1) 1. 0 d
Ga2 Ga3+ 4 e 0.9248(1) 0.6608(1) 0.2317(1) 1. 0 d
Ga3 Ga3+ 4 e 0.4165(1) 0.8519(1) 0.4029(1) 1. 0 d
P1 P5+ 4 e 0.0963(2) 0.6419(2) 0.0713(1) 1. 0 d
P2 P5+ 4 e 0.6239(2) 0.8541(2) 0.2565(1) 1. 0 d
P3 P5+ 4 e 0.2215(2) 0.6252(2) 0.3370(1) 1. 0 d
F1 F1- 4 e 0.0483(6) 0.8284(6) 0.2204(3) 1. 0 d
F2 F1- 4 e 0.2966(7) 0.9192(5) 0.3036(3) 1. 0 d
O1 O2- 4 e 0.2337(7) 0.7207(6) 0.1063(4) 1. 0 d
O2 O2- 4 e 0.3480(8) 0.0033(6) 0.4499(4) 1. 0 d
O3 O2- 4 e 0.9692(8) 0.6237(7) 0.1292(4) 1. 0 d
O4 O2- 4 e 0.5324(8) 0.7873(6) 0.4962(4) 1. 0 d
O5 O2- 4 e 0.5795(8) 0.8175(7) 0.3407(4) 1. 0 d
O6 O2- 4 e 0.4902(7) 0.8342(6) 0.1920(4) 1. 0 d
O7 O2- 4 e 0.8155(8) 0.4955(6) 0.2428(4) 1. 0 d
O8 O2- 4 e 0.7522(8) 0.7612(7) 0.2358(4) 1. 0 d
O9 O2- 4 e 0.2951(7) 0.6656(6) 0.2617(4) 1. 0 d
O10 O2- 4 e 0.0433(7) 0.6388(7) 0.3268(4) 1. 0 d
O11 O2- 4 e 0.2760(8) 0.7133(6) 0.4094(4) 1. 0 d
O12 O2- 4 e 0.2339(8) 0.9848(6) 0.1395(4) 1. 0 d
N1 N2- 4 e 0.999(1) 0.028(1) 0.3507(7) 1. 3 d
C1 C0 2 b 0. 0. 0.5 1. 2 d
C2 C0 4 e 0.970(3) 0.951(3) 0.418(2) 0.5 2 d
C3 C0 4 e 0.965(4) 0.073(3) 0.433(2) 0.5 2 d
O13 O2- 4 e 0.4487(10) 0.5096(8) 0.5240(5) 0.5 3 d
N2 N2- 4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.167 3 d
C4 C0 4 e 0.3325(20) 0.4663(17) 0.5922(10) 0.25 2 d
N3 N2- 4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.167 3 d
C5 C0 4 e 0.1901(20) 0.4207(18) 0.5472(10) 0.25 2 d
N4 N2- 4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.167 3 d
C6 C0 4 e 0.0631(18) 0.5348(16) 0.5245(9) 0.25 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
P5+ 5.000
F1- -1.000
O2- -2.000
N2- -2.000
C0 0.000
H1+ 1.000
H0 0.000
|
1000459.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000459.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_1000459
loop_
_publ_author_name
'Francois, M'
'Renaudin, G'
'Evrard, O'
_publ_section_title
;
A cementitious compound with composition 3CaO . Al2O3 . CaCO3 . 11H2O
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1214
_journal_page_last 1217
_journal_volume 54
_journal_year 1998
_chemical_formula_structural 'Ca4 Al2 (O H)12 (C O3) (H2 O)5'
_chemical_formula_sum 'C H22 Al2 Ca4 O20'
_chemical_name_systematic
;
Tetracalcium dialuminium dodecahydroxide carbonate pentahydrate
;
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 64.77(2)
_cell_angle_beta 82.75(2)
_cell_angle_gamma 81.43(2)
_cell_formula_units_Z 1
_cell_length_a 5.7747(14)
_cell_length_b 8.4689(11)
_cell_length_c 9.923(3)
_cell_volume 433.0
_refine_ls_R_factor_all 0.027
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Al2 Ca4 H22 O20'
to 'C H22 Al2 Ca4 O20'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H22 Al2 Ca4 O20'
_cod_database_code 1000459
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 0.0079(3) 0.0001(2) -0.0027(2) 0.0099(3) -0.0012(2) 0.0069(3)
Ca2 0.0077(3) -0.0011(2) -0.0018(2) 0.0095(3) -0.0009(3) 0.0071(3)
Ca3 0.0078(3) -0.0002(2) -0.0029(2) 0.0098(3) -0.0011(2) 0.0070(3)
Ca4 0.0081(3) -0.0011(2) -0.0021(2) 0.0096(3) -0.0007(3) 0.0069(3)
Al1 0.0061(3) -0.0002(2) -0.0021(2) 0.0077(3) -0.0012(2) 0.0050(3)
Al2 0.0066(3) -0.0002(2) -0.0018(2) 0.0074(3) -0.0010(2) 0.0051(3)
O1 0.012(1) -0.0024(8) -0.0019(9) 0.0098(11) -0.0042(9) 0.0097(12)
O2 0.0112(10) -0.0019(8) -0.0026(9) 0.0099(10) -0.0035(9) 0.0078(11)
O3 0.0089(10) 0.0016(8) -0.0032(9) 0.0102(10) -0.0047(9) 0.0115(12)
O4 0.0089(10) 0.0003(8) -0.0021(9) 0.0093(10) -0.0042(9) 0.0115(12)
O5 0.0109(10) -0.0015(8) -0.0033(9) 0.0102(10) -0.0035(9) 0.0076(12)
O6 0.0129(11) -0.0023(8) -0.0022(9) 0.0111(11) -0.0036(9) 0.0091(12)
O7 0.0094(10) 0.0012(8) -0.0028(9) 0.0101(10) -0.0040(9) 0.0080(11)
O8 0.0088(10) .0000(8) -0.0014(8) 0.009(1) -0.0027(9) 0.0099(12)
O9 0.0101(10) -0.0005(8) -0.0027(8) 0.0108(10) -0.0034(9) 0.0069(10)
O10 0.0106(11) 0.0019(8) -0.0026(8) 0.0136(11) -0.0040(9) 0.0052(10)
O11 0.0107(11) 0.0018(8) -0.0024(8) 0.012(1) -0.0035(9) 0.0052(10)
O12 0.0106(11) -0.0007(8) -0.0023(8) 0.0125(10) -0.0035(9) 0.0067(10)
O13 0.0261(15) 0.0032(12) -0.0090(13) 0.0288(14) -0.0159(13) 0.0318(17)
O14 0.0207(13) -0.004(1) -0.0017(11) 0.0196(12) -0.0110(11) 0.0243(15)
O15 0.0253(15) -0.0053(11) 0.0006(11) 0.0226(12) -0.0096(12) 0.0225(15)
O16 0.0242(10) 0.0005(8) -0.0047(8) 0.0306(10) -0.0132(9) 0.0243(11)
O17 0.0405(12) -0.0003(9) -0.0042(10) 0.0269(10) -0.0127(9) 0.0250(12)
O18 0.0261(10) -0.0010(8) -0.0092(8) 0.0298(10) -0.0085(8) 0.0232(10)
O19 0.0138(11) -0.0028(9) -0.0042(10) 0.0203(12) -0.0094(10) 0.0233(14)
O20 0.0206(8) -0.0042(7) -0.0023(7) 0.0226(8) -0.0122(7) 0.0236(9)
C1 0.0127(9) 0.0020(8) -0.0020(8) 0.0171(10) -0.0126(9) 0.0175(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
Ca1 Ca2+ 1 a 0.51859(6) 0.12026(5) 0.80513(5) 1. 0 d
Ca2 Ca2+ 1 a 0.47978(7) 0.88820(5) 0.19288(5) 1. 0 d
Ca3 Ca2+ 1 a 0.01418(6) 0.62138(5) 0.30979(5) 1. 0 d
Ca4 Ca2+ 1 a 0.97700(6) 0.38122(5) 0.69525(5) 1. 0 d
Al1 Al3+ 1 a .0000(2) 0.00021(16) -0.00018(14) 1. 0 d
Al2 Al3+ 1 a 0.4929(2) 0.50613(16) 0.50349(14) 1. 0 d
O1 O2- 1 a 0.1537(4) 0.2112(3) 0.9215(3) 1. 0 d
O2 O2- 1 a 0.8474(4) 0.7896(3) 0.0808(3) 1. 0 d
O3 O2- 1 a 0.3064(4) 0.8910(3) 0.9790(3) 1. 0 d
O4 O2- 1 a 0.6953(4) 0.1150(3) 0.0185(3) 1. 0 d
O5 O2- 1 a 0.3452(4) 0.2925(3) 0.5784(3) 1. 0 d
O6 O2- 1 a 0.6416(4) 0.7186(3) 0.4259(3) 1. 0 d
O7 O2- 1 a 0.7985(4) 0.3945(3) 0.4857(3) 1. 0 d
O8 O2- 1 a 0.1862(4) 0.6129(3) 0.5262(3) 1. 0 d
O9 O2- 1 a 0.0678(4) 0.9336(3) 0.2025(3) 1. 0 d
O10 O2- 1 a 0.9301(4) 0.0676(3) 0.7998(3) 1. 0 d
O11 O2- 1 a 0.4271(4) 0.5743(3) 0.3012(3) 1. 0 d
O12 O2- 1 a 0.5640(4) 0.4347(3) 0.7062(3) 1. 0 d
O13 O2- 1 a 0.5887(5) 0.9018(4) 0.6866(4) 1. 0 d
O14 O2- 1 a 0.4084(5) 0.1055(4) 0.3088(3) 1. 0 d
O15 O2- 1 a 0.9112(5) 0.6001(4) 0.8143(3) 1. 0 d
O16 O2- 1 a 0.3436(5) 0.5562(4) 0.9531(4) 1. 0 d
O17 O2- 1 a 0.1221(6) 0.9433(4) 0.5596(4) 1. 0 d
O18 O2- 1 a 0.7565(5) 0.4126(4) 0.0904(3) 1. 0 d
O19 O2- 1 a 0.0767(4) 0.3952(3) 0.2037(3) 1. 0 d
O20 O2- 1 a 0.8248(5) 0.1929(4) 0.3118(3) 1. 0 d
C1 C4+ 1 a 0.8852(5) 0.3334(4) 0.2016(4) 1. 0 d
H1 H1+ 1 a 0.181(6) 0.241(5) 0.992(3) 1. 0 d
H2 H1+ 1 a 0.842(7) 0.719(4) 0.032(4) 1. 0 d
H3 H1+ 1 a 0.309(7) 0.807(4) 0.942(4) 1. 0 d
H4 H1+ 1 a 0.690(7) 0.218(3) 0.022(4) 1. 0 d
H5 H1+ 1 a 0.347(7) 0.225(4) 0.526(4) 1. 0 d
H6 H1+ 1 a 0.664(6) 0.746(5) 0.503(3) 1. 0 d
H7 H1+ 1 a 0.798(7) 0.314(4) 0.445(4) 1. 0 d
H8 H1+ 1 a 0.173(7) 0.724(3) 0.519(4) 1. 0 d
H9 H1+ 1 a 0.004(6) 0.968(5) 0.277(4) 1. 0 d
H10 H1+ 1 a 1.025(6) 0.005(4) 0.755(4) 1. 0 d
H11 H1+ 1 a 0.502(6) 0.499(4) 0.268(4) 1. 0 d
H12 H1+ 1 a 0.504(6) 0.468(5) 0.782(4) 1. 0 d
H13 H1+ 1 a 0.676(5) 0.798(4) 0.736(4) 1. 0 d
H14 H1+ 1 a 0.430(5) 0.853(5) 0.695(5) 1. 0 d
H15 H1+ 1 a 0.308(5) 0.205(3) 0.268(4) 1. 0 d
H16 H1+ 1 a 0.543(5) 0.143(5) 0.313(5) 1. 0 d
H17 H1+ 1 a 1.049(5) 0.627(5) 0.817(5) 1. 0 d
H18 H1+ 1 a 0.872(6) 0.534(4) 0.914(3) 1. 0 d
H19 H1+ 1 a 0.490(5) 0.490(6) 0.996(5) 1. 0 d
H20 H1+ 1 a 0.233(5) 0.496(4) 1.032(4) 1. 0 d
H21 H1+ 1 a -0.022(5) 0.983(6) 0.519(5) 1. 0 d
H22 H1+ 1 a 0.241(5) 0.988(5) 0.488(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
C4+ 4.000
H1+ 1.000
|
1000460.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000460.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_1000460
loop_
_publ_author_name
'Colombet, P'
'Leblanc, A'
'Danot, M'
'Rouxel, J'
_publ_section_title
;
Structural aspects and magnetic properties of the lamellar compound
Cu0.5 Cr0.5 P S3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 174
_journal_page_last 184
_journal_paper_doi 10.1016/0022-4596(82)90200-6
_journal_volume 41
_journal_year 1982
_chemical_formula_structural '(Cu0.5 Cr0.5) P S3'
_chemical_formula_sum 'Cr0.5 Cu0.5 P S3'
_chemical_name_systematic
;
Copper chromium phosphorus sulfide (0.5/0.5/1/3)
;
_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 107.09(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.916(1)
_cell_length_b 10.246(2)
_cell_length_c 13.415(5)
_cell_volume 777.2
_exptl_crystal_density_meas 3.08
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'Cr.5 Cu.5 P S3'
_cod_database_code 1000460
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
S1 0.0085(3) 0.0041(3) 0.0067(3) 0.0149(4) 0.0062(3) 0.0168(4)
S2 0.0114(3) 0.0056(3) 0.0076(3) 0.0135(4) 0.0062(3) 0.0162(4)
S3 0.0092(3) 0.0022(3) -0.0027(3) 0.0094(4) -0.0011(3) 0.0176(4)
P1 0.0061(3) -0.0002(3) 0.0021(3) 0.0093(4) -0.0002(3) 0.0109(4)
Cr1 0.0053(3) -0.0054(13) 0.0022(2) 0.0082(4) 0.0015(16) 0.0108(3)
Cu1 0.0241(11) .0000(9) 0.051(2) 0.0127(10) -0.0006(21) 0.1709(46)
Cu2 0.0448(33) -0.0022(58) 0.0384(75) 0.0503(37) 0.0007(47) 0.0888(123)
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
S1 S0 8 f 0.2471(2) 0.1823(1) 0.3736(1) 1. 0 d
S2 S0 8 f 0.2656(2) 0.1724(1) 0.8736(1) 1. 0 d
S3 S0 8 f 0.7240(2) 0.9956(1) 0.3757(1) 1. 0 d
P1 P0 8 f 0.0533(2) 0.3319(1) 0.8344(1) 1. 0 d
Cr1 Cr0 4 e 0. 0.3351(1) 0.25 1. 0 d
Cu1 Cu0 8 f 0.0607(5) 0.0021(3) 0.3482(5) 0.33 0 d
Cu2 Cu0 8 f 0.4966(37) 0.5020(9) 0.2670(14) 0.17 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0 0.000
P0 0.000
Cr0 0.000
Cu0 0.000
|
1000461.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000461.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_1000461
loop_
_publ_author_name
'Courbion, G'
'de Pape, R'
'Knoke, G'
'Babel, D'
_publ_section_title
;
Structures of cesium containing fluorides, VI:The pyrochlore-related
layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 353
_journal_page_last 361
_journal_paper_doi 10.1016/S0022-4596(83)80013-9
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'Cs4 Cr5 F18.24'
_chemical_formula_sum 'Cr5 Cs4 F18.24'
_chemical_name_systematic 'Caesium chromium fluoride (4/5/18.24)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.2
_cell_length_b 7.2
_cell_length_c 10.679
_cell_volume 479.4
_refine_ls_R_factor_all 0.045
_cod_database_code 1000461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-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
Cs1 0.0328(2) 0.0164(1) 0. 0.0328(2) 0. 0.0574(5)
Cs2 0.0578(4) 0.0289(2) 0. 0.0578(4) 0. 0.0212(3)
Cr1 0.0170(3) 0.0085(2) 0. 0.0170(3) 0. 0.0118(4)
Cr2 0.0162(3) 0.0050(2) -0.0005(2) 0.0100(4) -0.0009(3) 0.0164(3)
F1 0.0302(12) 0.0047(16) 0.0074(10) 0.0302(12) -0.0074(10) 0.0442(19)
F2 0.0445(16) 0.0359(18) -0.0008(6) 0.0445(16) 0.0008(6) 0.0214(12)
F3 0.0568(21) 0.0457(23) -0.0029(7) 0.0568(21) 0.0029(7) 0.0268(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
Cs1 Cs1+ 2 c 0. 0. 0.22765(9) 1. 0 d
Cs2 Cs1+ 2 d 0.3333 0.6667 0.37306(7) 1. 0 d
Cr1 Cr3+ 2 d 0.3333 0.6667 0.71642(11) 1. 0 d
Cr2 Cr3+ 3 e 0.5 0. 0. 1. 0 d
F1 F1- 6 i 0.20391(37) -0.20391(37) 0.03982(38) 1. 0 d
F2 F1- 6 i 0.54121(27) -0.54121(27) 0.17326(28) 1. 0 d
F3 F1- 6 i 0.79060(32) -0.79060(32) 0.37818(32) 1. 0 d
F4 F1- 1 b 0. 0. 0.5 0.24(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Cr3+ 2.848
F1- -1.000
|
1000462.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000462.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_1000462
loop_
_publ_author_name
'Courbion, G'
'de Pape, R'
'Knoke, G'
'Babel, D'
_publ_section_title
;
Structures of cesium containing fluorides, VI:The pyrochlore-related
layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 353
_journal_page_last 361
_journal_paper_doi 10.1016/S0022-4596(83)80013-9
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'Cs4 Co Cr4 F18.24'
_chemical_formula_sum 'Co Cr4 Cs4 F18.24'
_chemical_name_systematic 'Tetracaesium cobalt tetrachromium fluoride'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.203
_cell_length_b 7.203
_cell_length_c 10.761
_cell_volume 483.5
_exptl_crystal_density_meas 3.87
_refine_ls_R_factor_all 0.041
_cod_database_code 1000462
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-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
Cs1 0.0415(3) 0.0208(2) 0. 0.0415(3) 0. 0.0741(7)
Cs2 0.0690(4) 0.0345(2) 0. 0.0690(4) 0. 0.0256(4)
Cr1 0.0157(4) 0.0078(2) 0. 0.0157(4) 0. 0.0114(6)
Cr2 0.0104(3) 0.0037(2) -0.0021(8) 0.0075(4) -0.0010(4) 0.0167(5)
Co1 0.0104(3) 0.0037(2) -0.0021(8) 0.0075(4) -0.0010(4) 0.0167(5)
F1 0.0185(10) 0.0048(12) 0.0043(8) 0.0185(10) -0.0043(8) 0.0332(17)
F2 0.0337(13) 0.0272(15) -0.0009(7) 0.0337(13) 0.0009(7) 0.0221(15)
F3 0.0466(15) 0.0329(17) 0.0005(8) 0.0466(15) -0.0005(8) 0.0303(18)
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+ 2 c 0. 0. 0.22510(11) 1. 0 d
Cs2 Cs1+ 2 d 0.3333 0.6667 0.37383(8) 1. 0 d
Cr1 Cr3+ 2 d 0.3333 0.6667 0.71764(13) 1. 0 d
Cr2 Cr3+ 3 e 0.5 0. 0. 0.667 0 d
Co1 Co2+ 3 e 0.5 0. 0. 0.333 0 d
F1 F1- 6 i 0.20494(27) -0.20494(27) 0.03863(33) 1. 0 d
F2 F1- 6 i 0.54091(25) -0.54091(25) 0.17336(31) 1. 0 d
F3 F1- 6 i 0.79331(30) -0.79331(30) 0.37813(35) 1. 0 d
F4 F1- 1 b 0. 0. 0.5 0.24 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Cr3+ 3.000
Co2+ 2.000
F1- -1.000
|
1000463.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000463.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_1000463
loop_
_publ_author_name
'Attfield, J. P.'
'Ferey, G.'
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 138
_journal_paper_doi 10.1016/0022-4596(89)90232-6
_journal_volume 82
_journal_year 1989
_chemical_formula_structural 'La2 O2 (C O3)'
_chemical_formula_sum 'C La2 O5'
_chemical_name_systematic 'Lanthanum dioxide carbonate'
_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 4.0755(6)
_cell_length_b 4.0755(6)
_cell_length_c 15.957(1)
_cell_volume 229.5
_refine_ls_R_factor_all 0.075
_cod_database_code 1000463
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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.224(2) 0.112 0. 0.224(2) 0. 0.336(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 0.33333 0.66667 0.09570(4) 1. 0 d
O1 O2- 4 f 0.33333 0.66667 0.5577(3) 1. 0 d
O2 O2- 4 e 0. 0. 0.1786(4) 1. 0 d
O3 O2- 6 h 0.235(2) 0.470(3) 0.25 0.333 0 d
C1 C4+ 6 h 0.040(6) 0.080(9) 0.25 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
O2- -2.000
C4+ 4.000
|
1000464.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000464.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_1000464
loop_
_publ_author_name
'Attfield, J. P.'
'Ferey, G.'
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 138
_journal_paper_doi 10.1016/0022-4596(89)90232-6
_journal_volume 82
_journal_year 1989
_chemical_formula_analytical 'Li.3 La2 O2 C O3'
_chemical_formula_structural 'La2 O2.3 (C O3)0.85'
_chemical_formula_sum 'C0.85 La2 O4.85'
_chemical_name_systematic 'Lanthanum oxide carbonate (2/2.3/0.85)'
_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 4.0852(4)
_cell_length_b 4.0852(4)
_cell_length_c 16.2211(6)
_cell_volume 234.4
_refine_ls_R_factor_all 0.094
_cod_database_code 1000464
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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.438(2) 0.219 0. 0.438(2) 0. 0.674(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 0.33333 0.66667 0.09422(5) 1. 0 d
O1 O2- 4 f 0.33333 0.66667 0.5566(4) 1. 0 d
O2 O2- 4 e 0. 0. 0.1804(7) 1. 0 d
O3 O2- 6 h 0.228(2) 0.456(3) 0.25 0.282(7) 0 d
C1 C4+ 6 h 0.058(5) 0.116(7) 0.25 0.282(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.150
O2- -2.000
C4+ 4.000
|
1000465.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000465.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_1000465
loop_
_publ_author_name
'Attfield, J. P.'
'Ferey, G.'
_publ_section_title
;
Structure determination of La2 O2 C O3-II and the unusual disordered
phase La2 O2.52 (C O3)0.74 Li0.52 using powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 138
_journal_paper_doi 10.1016/0022-4596(89)90232-6
_journal_volume 82
_journal_year 1989
_chemical_formula_structural 'Li0.52 La2 O2.52 (C O3)0.74'
_chemical_formula_sum 'C0.74 La2 Li0.52 O4.74'
_chemical_name_systematic
;
Lithium lanthanum oxide carbonate (0.52/2/2.52/0.74)
;
_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 4.0580(1)
_cell_length_b 4.0580(1)
_cell_length_c 16.22189(10)
_cell_volume 231.3
_refine_ls_R_factor_all 0.053
_cod_original_formula_sum 'La2 Li.52 O4.74'
_cod_database_code 1000465
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_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.45(4) 0.225 0. 0.45(4) 0. 0.82(9)
O1 0.33(5) 0.165 0. 0.33(5) 0. 1.2(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 0.33333 0.66667 0.0943(1) 1. 0 d
O1 O2- 4 f 0.33333 0.66667 0.5569(2) 1. 0 d
O2 O2- 12 k -0.0341(6) -0.0681(9) 0.1755(4) 0.266(4) 0 d
O3 O2- 6 h 0.228(1) 0.456(2) 0.25 0.247(5) 0 d
O4 O2- 12 k 0.262(6) 0.131(3) 0.133(1) 0.067(4) 0 d
C1 C4+ 6 h 0.0470(9) 0.094(1) 0.25 0.247(5) 0 d
Li1 Li1+ 2 d 0.66667 0.33333 0.25 0.52(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
O2- -2.000
C4+ 4.000
Li1+ 1.000
|
1000466.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000466.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_1000466
loop_
_publ_author_name
'Benghalem, A'
'Leblanc, M'
'Calage, Y'
_publ_section_title
;
Room-temperature structure of iron(II) hexafluorostannate(IV)
hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2453
_journal_page_last 2454
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(Fe (H2 O)6) (Sn F6)'
_chemical_formula_sum 'F6 Fe H12 O6 Sn'
_chemical_name_systematic 'Hexaaquairon hexafluorostannate'
_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 9.826(2)
_cell_length_b 9.826(2)
_cell_length_c 10.106(2)
_cell_volume 845.0
_database_code_amcsd 0010243
_exptl_crystal_density_diffrn 2.338
_exptl_crystal_density_meas 2.34
_refine_ls_R_factor_all 0.029
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_original_formula_sum 'H12 F6 Fe O6 Sn'
_cod_database_code 1000466
_amcsd_formula_title FeSnF6.6H2O
loop_
_space_group_symop_operation_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
Fe1 0.0282(2) 0.0141(1) 0. 0.0282(2) 0. 0.0193(3)
Sn1 0.0251(1) 0.0125(1) 0. 0.0251(1) 0. 0.0155(1)
F1 0.0639(9) 0.0028(7) -0.0084(6) 0.0369(7) -0.0054(6) 0.0284(6)
O1 0.0461(8) 0.0129(8) 0.0010(7) 0.076(1) 0.0122(8) 0.0380(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
Fe1 Fe2+ 3 b 0. 0. 0.5 1. 0 d
Sn1 Sn4+ 3 a 0. 0. 0. 1. 0 d
F1 F1- 18 f 0.1460(2) 0.1718(2) 0.1126(2) 1. 0 d
O1 O2- 18 f 0.1840(3) 0.1701(3) 0.3813(2) 1. 0 d
H1 H1+ 18 f 0.310(5) 0.223(5) 0.411(4) 1. 0 d
H2 H1+ 18 f 0.161(6) 0.151(5) 0.271(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Sn4+ 4.000
F1- -1.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010243
|
1000467.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000467.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_1000467
loop_
_publ_author_name
'Daniel, Ph'
'Bulou, A'
'Rousseau, M'
'Nouet, J'
'Fourquet, J L'
'Leblanc, M'
'Burriel, R'
_publ_section_title
;
A study of the structural phase transitions in Al F3: X-ray powder
diffraction, DSC and Raman scattering investigations of the lattice
dynamics and phonon spectrum
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5663
_journal_page_last 5677
_journal_paper_doi 10.1088/0953-8984/2/26/003
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Al F3'
_chemical_formula_sum 'Al F3'
_chemical_name_systematic 'Aluminium fluoride'
_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 4.9305(6)
_cell_length_b 4.9305(6)
_cell_length_c 12.4462(7)
_cell_volume 262.0
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000467
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
Al1 Al3+ 6 b 0. 0. 0. 1. 0 d
F1 F1- 18 e 0.4275(2) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
|
1000468.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000468.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_1000468
loop_
_publ_author_name
'Daniel, P'
'Bulou, A'
'Leblanc, M'
'Rousseau, M'
'Nouet, J'
_publ_section_title 'Structural and vibrational study of V F3'
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 413
_journal_page_last 420
_journal_paper_doi 10.1016/0025-5408(90)90175-2
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'V F3'
_chemical_formula_sum 'F3 V'
_chemical_name_systematic 'Vanadium(III) fluoride'
_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 5.168(2)
_cell_length_b 5.168(2)
_cell_length_c 13.438(5)
_cell_volume 310.8
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000468
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_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
V1 0.0051(1) 0.00255(5) 0. 0.0051(1) 0. 0.0060(1)
F1 0.0122(4) 0.0053(2) -0.0027(2) 0.0106(5) -0.0054(4) 0.0132(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
V1 V3+ 6 b 0. 0. 0. 1. 0 d
F1 F1- 18 e 0.4001(3) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
F1- -1.000
|
1000469.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000469.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_1000469
loop_
_publ_author_name
'Crosnier, M P'
'Pagnoux, C'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
'Tournoux, M'
_publ_section_title
;
The crystal structure of a novel cyclotrisilicate: Cs8 Nb10 O23 (Si3
O9)2. Its relationship with the pyrochlore and benitoite types
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 971
_journal_page_last 981
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Cs8 Nb10 O23 (Si3 O9)2'
_chemical_formula_sum 'Cs8 Nb10 O41 Si6'
_chemical_name_systematic
;
Caesium niobium oxide cyclo-trisilicate (8/10/23/2)
;
_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 1
_cell_length_a 7.342(1)
_cell_length_b 7.342(1)
_cell_length_c 22.16599(300)
_cell_volume 1034.8
_refine_ls_R_factor_all 0.038
_cod_database_code 1000469
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
Cs1 0.0311(5) 0.0156(3) 0. 0.0311(5) 0. 0.0276(6)
Cs2 0.0345(5) 0.0173(3) 0. 0.0345(5) 0. 0.0233(6)
Nb1 0.0264(6) 0.0107(4) -0.0003(4) 0.0214(8) -0.0006(8) 0.0235(6)
Nb2 0.0176(5) 0.0088(3) 0. 0.0176(5) 0. 0.0158(7)
Si1 0.0011(1) 0.0002(1) 0. 0.0004(2) 0. 0.0017(2)
O1 0.0010(4) 0.0004(3) 0. 0.0007(6) 0. 0.0056(8)
O2 0.0032(4) 0.0017(3) -0.0003(2) 0.0034(6) -0.0006(4) 0.0031(5)
O3 0.0043(5) 0.0008(3) -0.0002(2) 0.0016(5) -0.0004(4) 0.0019(3)
O4 0.0048(5) 0.0009(3) 0.0003(2) 0.0017(5) 0.0006(4) 0.0018(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
Cs1 Cs1+ 4 f 0.3333 0.6667 0.15558(7) 1. 0 d
Cs2 Cs1+ 4 e 0. 0. 0.09183(7) 1. 0 d
Nb1 Nb5+ 6 g 0.5 0. 0. 1. 0 d
Nb2 Nb5+ 4 f 0.3333 0.6667 0.63573(8) 1. 0 d
Si1 Si4+ 6 h 0.8623(3) 0.7246(6) 0.25 1. 0 d
O1 O2- 6 h 0.117(1) 0.234(2) 0.25 1. 0 d
O2 O2- 12 k 0.2090(9) 0.4180(18) 0.4816(4) 0.917 0 d
O3 O2- 12 k 0.5457(8) 0.0914(16) 0.0863(4) 1. 0 d
O4 O2- 12 k 0.2057(8) 0.4114(16) 0.6898(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 5.000
Si4+ 4.000
O2- -2.000
|
1000470.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000470.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_1000470
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: 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_compound_source synthetic
_chemical_formula_structural 'Ba Sm (C O3)2 F'
_chemical_formula_sum 'C Ba F O6 Sm'
_chemical_name_mineral 'Huanghoite (Sm)'
_chemical_name_systematic 'Barium samarium bis(carbonate) fluoride'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.016(1)
_cell_length_b 5.016(1)
_cell_length_c 37.94398(600)
_cell_volume 826.8
_refine_ls_R_factor_all 0.019
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba F O6 Sm'
_cod_database_code 1000470
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-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,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,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
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,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
Sm1 0.0058(1) 0.0029 0. 0.0058(1) 0. 0.0065(1)
Ba1 0.0084(1) 0.0042(1) 0. 0.0084(1) 0. 0.0093(1)
Ba2 0.0129(1) 0.0065(1) 0. 0.0129(1) 0. 0.0066(1)
F1 0.0105(6) 0.0075(7) 0.0004(3) 0.0105(6) -0.0004(3) 0.0146(7)
O1 0.0220(11) 0.0110(5) 0. 0.0220(11) 0. 0.0072(10)
O2 0.0148(7) 0.0111(8) -0.0003(3) 0.0148(7) 0.0003(3) 0.0127(7)
C1 0.0075(10) 0.0038(5) 0. 0.0075(10) 0. 0.0072(12)
C2 0.0077(10) 0.0038(5) 0. 0.0077(10) 0. 0.0081(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
Sm1 Sm3+ 6 c 0. 0. 0.7450(1) 1. 0 d
Ba1 Ba2+ 3 b 0. 0. 0.5 1. 0 d
Ba2 Ba2+ 3 a 0. 0. 0. 1. 0 d
F1 F1- 6 c 0. 0. 0.6851(1) 1. 0 d
O1 O2- 18 h 0.1861(2) 0.8139(2) 0.0608(1) 1. 0 d
O2 O2- 18 h 0.1479(3) 0.8521(3) 0.8734(1) 1. 0 d
C1 C4+ 6 c 0. 0. 0.3934(1) 1. 0 d
C2 C4+ 6 c 0. 0. 0.1256(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Ba2+ 2.000
F1- -1.000
O2- -2.000
C4+ 4.000
|
1000471.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000471.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_1000471
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: 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_compound_source synthetic
_chemical_formula_structural 'Ba3 La2 (C O3)5 F2'
_chemical_formula_sum 'C5 Ba3 F2 La2 O15'
_chemical_name_mineral 'Cebaite (La)'
_chemical_name_systematic
;
Tribarium dilanthanum pentakis(carbonate) difluoride
;
_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 94.96(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.47198(600)
_cell_length_b 5.098(2)
_cell_length_c 13.325(3)
_cell_volume 1453.1
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'Ba3 F2 La2 O15'
_cod_database_code 1000471
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 0.0148(2) 0. 0.0013(1) 0.0129(2) 0. 0.0083(2)
Ba2 0.0071(1) 0. -0.0001(1) 0.0073(2) 0. 0.0100(1)
Ba3 0.0101(2) 0. -0.0009(1) 0.0089(2) 0. 0.0108(2)
Ba4 0.0082(1) 0. 0.0001(1) 0.0095(1) 0. 0.0081(1)
La1 0.0057(1) 0. -0.0001(1) 0.0052(1) 0. 0.0074(1)
La2 0.0055(1) 0. -0.0001(1) 0.0051(1) 0. 0.0073(1)
F1 0.0200(15) 0. 0.0026(12) 0.0173(18) 0. 0.0143(14)
F2 0.0139(13) 0. 0.0017(11) 0.0232(19) 0. 0.0122(14)
O1 0.0093(9) -0.0020(8) -0.0005(8) 0.0073(11) -0.0002(9) 0.0160(11)
O2 0.0206(12) -0.0064(10) -0.0010(9) 0.0098(13) -0.0019(10) 0.0145(11)
O3 0.0070(14) 0. -0.0023(12) 0.0212(22) 0. 0.0164(17)
O4 0.0129(10) 0.0010(9) -0.0027(9) 0.0061(12) 0.0001(11) 0.0218(12)
O5 0.0077(14) 0. 0.0011(13) 0.0242(23) 0. 0.0155(17)
O6 0.0062(13) 0. -0.0013(11) 0.0134(18) 0. 0.0140(16)
O7 0.0141(10) -0.0038(9) 0.0014(8) 0.0124(12) -0.0023(10) 0.0129(10)
O8 0.0104(14) 0. -0.0045(13) 0.0107(18) 0. 0.0177(17)
O9 0.0109(10) -0.0013(8) -0.0017(8) 0.0082(12) -0.0016(10) 0.0176(11)
O10 0.0116(15) 0. -0.0007(13) 0.0167(20) 0. 0.0157(17)
C1 0.0064(16) 0. 0.0012(13) 0.0084(20) 0. 0.0083(17)
C2 0.0097(18) 0. -0.0022(15) 0.0083(20) 0. 0.0096(19)
C3 0.0090(17) 0. -0.0008(13) 0.0077(21) 0. 0.0077(16)
C4 0.0091(17) 0. -0.0004(14) 0.0080(21) 0. 0.0110(19)
C5 0.0101(18) 0. 0.0017(15) 0.0098(21) 0. 0.0082(19)
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 0.1926(1) 0. 0.6005(1) 1. 0 d
Ba3 Ba2+ 2 d 0. 0.5 0.5 1. 0 d
Ba4 Ba2+ 4 i 0.3134(1) 0. 0.9049(1) 1. 0 d
La1 La3+ 4 i 0.1053(1) 0. 0.2880(1) 1. 0 d
La2 La3+ 4 i 0.4000(1) 0. 0.1851(1) 1. 0 d
F1 F1- 4 i 0.1259(2) 0. 0.1121(3) 1. 0 d
F2 F1- 4 i 0.4268(2) 0. 0.0141(2) 1. 0 d
O1 O2- 8 j 0.0127(1) 0.2815(6) 0.1863(2) 1. 0 d
O2 O2- 8 j 0.1213(1) 0.2810(6) 0.4425(2) 1. 0 d
O3 O2- 4 i 0.0097(2) 0. 0.3871(3) 1. 0 d
O4 O2- 8 j 0.2159(1) 0.2170(6) 0.2753(2) 1. 0 d
O5 O2- 4 i 0.3063(2) 0. 0.2812(3) 1. 0 d
O6 O2- 4 i 0.4005(2) 0. 0.7666(3) 1. 0 d
O7 O2- 8 j 0.0779(1) 0.2193(6) 0.6579(2) 1. 0 d
O8 O2- 4 i 0.1030(2) 0. 0.8687(3) 1. 0 d
O9 O2- 8 j 0.1897(1) 0.2205(6) 0.9172(2) 1. 0 d
O10 O2- 4 i 0.2940(2) 0. 0.4967(3) 1. 0 d
C1 C4+ 4 i 0.5416(2) 0. 0.1997(3) 1. 0 d
C2 C4+ 4 i 0.2467(2) 0. 0.2757(4) 1. 0 d
C3 C4+ 4 i 0.0486(2) 0. 0.6452(4) 1. 0 d
C4 C4+ 4 i 0.1612(2) 0. 0.9036(4) 1. 0 d
C5 C4+ 4 i 0.3496(2) 0. 0.5397(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
|
1000472.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000472.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_1000472
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Leblanc, M'
'Raveau, B'
_publ_section_title
;
Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer
structure and a pure pyramidal coordination of V(IV)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 390
_journal_page_last 396
_journal_paper_doi 10.1016/S0022-4596(05)80273-7
_journal_volume 96
_journal_year 1992
_chemical_formula_structural 'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum 'H2 Na5 O15 P3 V2'
_chemical_name_systematic
;
Pentasodium phyllo-triphosphato(V)divanadate(IV) hydrate
;
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 91.134(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.3089(4)
_cell_length_b 20.10379(80)
_cell_length_c 5.1172(5)
_cell_volume 648.9
_refine_ls_R_factor_all 0.049
_cod_database_code 1000472
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_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
V1 V4+ 4 b 0.5 0.15103(9) 0.5 1. 0 d
P1 P5+ 4 b -0.0030(6) 0.1856(1) 0.5153(8) 1. 0 d
P2 P5+ 2 a 0.6507(7) 0. 0.558(1) 1. 0 d
Na1 Na1+ 4 b 0.832(1) 0.0858(3) 0.028(1) 1. 0 d
Na2 Na1+ 4 b 0.2546(9) 0.2401(3) -0.004(1) 1. 0 d
Na3 Na1+ 2 a 0.179(1) 0. 0.614(2) 1. 0 d
O1 O2- 2 a 0.244(3) 0. 0.115(4) 1. 2 d
O2 O2- 4 b -0.015(1) 0.1887(5) 0.224(2) 1. 0 d
O3 O2- 4 b 0.501(1) 0.1542(4) 0.210(2) 1. 0 d
O4 O2- 4 b 0.196(1) 0.1476(4) 0.622(2) 1. 0 d
O5 O2- 4 b 0.502(1) 0.2441(4) 0.644(2) 1. 0 d
O6 O2- 4 b 0.803(1) 0.1492(4) 0.634(2) 1. 0 d
O7 O2- 4 b 0.503(1) 0.0599(4) 0.632(2) 1. 0 d
O8 O2- 2 a 0.847(2) 0. 0.734(3) 1. 0 d
O9 O2- 2 a 0.699(2) 0. 0.273(3) 1. 0 d
H1 H1+ 4 b -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1000473.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000473.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_1000473
loop_
_publ_author_name
'Guilbert, L H'
'Gesland, J Y'
'Bulou, A'
'Retoux, R'
_publ_section_title
;
Structure and Raman spectroscopy of Czochralski-grown barium yttrium
and barium ytterbium fluorides crystals
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 923
_journal_page_last 930
_journal_paper_doi 10.1016/0025-5408(93)90039-G
_journal_volume 28
_journal_year 1993
_chemical_formula_structural 'Ba Y2 F8'
_chemical_formula_sum 'Ba F8 Y2'
_chemical_name_systematic 'Barium diyttrium fluoride'
_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 99.676(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.9829(5)
_cell_length_b 10.519(1)
_cell_length_c 4.2644(4)
_cell_volume 308.8
_refine_ls_R_factor_all 0.0461
_cod_database_code 1000473
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 0.0064(2) 0. -0.0002(1) 0.0059(2) 0. 0.0075(2)
Y1 0.0033(2) 0. 0.0003(1) 0.0044(2) 0. 0.0041(2)
F1 0.0058(7) 0.0015(7) 0.0019(6) 0.0090(9) 0.0017(8) 0.0136(8)
F2 0.0086(11) 0. 0.0002(8) 0.0070(12) 0. 0.0071(10)
F3 0.0063(21) 0.0006(16) 0.0022(11) 0.0098(15) -0.0029(19) 0.0044(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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Y1 Y3+ 4 h 0. 0.6761 0.5 1. 0 d
F1 F1- 8 j 0.1874(3) 0.1399(2) 0.5623(6) 1. 0 d
F2 F1- 4 i 0.3913(5) 0. 0.2232(8) 1. 0 d
F3 F1- 8 j 0.0169(7) 0.7420(4) 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
F1- -1.000
|
1000474.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000474.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_1000474
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
'Durand, J'
_publ_section_title
;
New frequency doubling compounds: K4 Ln2 (C O3)3 F4 (Ln = Pr, Nd, Sm,
Gd, Eu); crystal structure and characterization
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 241
_journal_page_last 249
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'K4 Gd2 (C O3)3 F4'
_chemical_formula_sum 'C3 F4 Gd2 K4 O9'
_chemical_name_systematic
;
Tetrapotassium digadolinium tricarbonate tetrafluoride
;
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 9.0268(3)
_cell_length_b 9.0268(3)
_cell_length_c 13.684(2)
_cell_volume 965.6
_refine_ls_R_factor_all 0.018
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'F4 Gd2 K4 O9'
to 'C3 F4 Gd2 K4 O9'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_database_code 1000474
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
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,2/3-z
2/3+y,1/3+x,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,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
Gd1 0.0091(1) 0.0046(1) 0. 0.0091(1) 0. 0.0090(1)
K1 0.0155(2) 0.0076(1) 0. 0.0155(2) 0. 0.0209(3)
K2 0.0329(3) 0.0145(2) -0.0031(1) 0.0290(4) -0.0062(3) 0.0194(3)
C1 0.0100(5) 0.0043(3) -0.0010(4) 0.0086(7) -0.0020(8) 0.042(2)
O1 0.0106(4) 0.0035(4) 0.0051(8) 0.0115(3) 0.0016(8) 0.0824(20)
O2 0.0124(4) 0.0087(3) -0.0020(3) 0.0173(6) -0.0039(7) 0.0506(14)
F1 0.0298(6) 0.0149(3) 0. 0.0298(6) 0. 0.0127(6)
F2 0.0136(12) 0.018(3) 0.011(10) 0.092(11) -0.002(5) 0.0143(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
Gd1 Gd3+ 6 c 0. 0. 0.3561(1) 1. 0 d
K1 K1+ 3 a 0. 0. 0. 1. 0 d
K2 K1+ 9 e 0.3719(1) 0. 0.5 1. 0 d
C1 C4+ 9 d 0.6457(3) 0. 0. 1. 0 d
O1 O2- 18 f 0.1428(2) 0.7850(3) 0.0017(3) 1. 0 d
O2 O2- 9 d 0.5023(7) 0. 0. 1. 0 d
F1 F1- 6 c 0. 0. 0.1945(1) 1. 0 d
F2 F1- 18 f 0.0505(16) 0.8997(6) 0.5002(6) 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
K1+ 1.000
C4+ 4.000
O2- -2.000
F1- -1.000
|
1000475.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000475.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_1000475
loop_
_publ_author_name
'LeBail, A'
'Jacoboni, C'
'LeBlanc, M'
'de Pape, R'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Crystal structure of the metastable form of aluminium trifluoride $-
beta-Al F3 and the gallium and indium homologs
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 96
_journal_page_last 101
_journal_paper_doi 10.1016/0022-4596(88)90095-3
_journal_volume 77
_journal_year 1988
_chemical_formula_structural 'Ga F3 (O H).07'
_chemical_formula_sum 'F3 Ga H0.07 O0.07'
_chemical_name_systematic
;
Gallium fluoride hydrate (1/3/0.07) - $-beta
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 7.210(1)
_cell_length_b 12.398(2)
_cell_length_c 7.333(1)
_cell_volume 655.5
_exptl_crystal_density_meas 3.88
_refine_ls_R_factor_all 0.087
_cod_original_formula_sum 'H.07 F3 Ga O.07'
_cod_database_code 1000475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 4 b 0. 0.5 0. 1. 0 d
Ga2 Ga3+ 8 d 0.25 0.25 0. 1. 0 d
F1 F1- 8 f 0. 0.210(1) 0.539(2) 1. 0 d
F2 F1- 16 h 0.320(1) 0.1067(1) 0.961(1) 1. 0 d
F3 F1- 4 c 0. 0.533(1) 0.25 1. 0 d
F4 F1- 8 g 0.216(2) 0.222(1) 0.25 1. 0 d
O1 O2- 4 c 0. 0.06(1) 0.25 0.22(2) 2 d
H1 H1+ 8 f -1. -1. -1. 0.22(2) 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000476.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000476.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_1000476
loop_
_publ_author_name
'Leblanc, M'
'Pannetier, J'
'Ferey, G'
'de Pape, R'
_publ_section_title
;
Single crystal refinement of the structure of rhombohedral Fe F3
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 107
_journal_page_last 114
_journal_volume 22
_journal_year 1985
_chemical_formula_structural 'Fe F3'
_chemical_formula_sum 'F3 Fe'
_chemical_name_systematic 'Iron trifluoride'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2n'
_symmetry_space_group_name_H-M 'R -3 c :R'
_cell_angle_alpha 57.94(2)
_cell_angle_beta 57.94(2)
_cell_angle_gamma 57.94(2)
_cell_formula_units_Z 2
_cell_length_a 5.362(1)
_cell_length_b 5.362(1)
_cell_length_c 5.362(1)
_cell_volume 103.9
_exptl_crystal_density_meas 3.6(5)
_refine_ls_R_factor_all 0.015
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1000476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2+z,1/2+y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2-z,1/2-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
Fe1 0.0056(1) -0.0020(1) -0.002 0.0056 -0.002 0.0056
F1 0.0112(2) -0.0079(1) -0.0029(1) 0.0112 -0.0029 0.0112
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+ 2 b 0. 0. 0. 1. 0 d
F1 F1- 6 e -0.1607(1) 0.6607(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
F1- -1.000
|
1000477.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000477.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_1000477
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: II.
Structures of zhonghuacerite Ba2 Ce (C O3)3 F. Correlations between
huanghoite, cebaite and zhonghuacerite type structures
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 207
_journal_page_last 216
_journal_volume 30
_journal_year 1993
_chemical_compound_source 'synthetic 993 K, 200 MPa for 24 H'
_chemical_formula_structural 'Ba2 Ce (C O3)3 F'
_chemical_formula_sum 'C3 Ba2 Ce F O9'
_chemical_name_mineral 'Zhonghuacerite (Ce)'
_chemical_name_systematic 'Dibarium cerium tricarbonate 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 1000477
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 0.0751(1) 0.25 0.2903(1) 1. 0 d
Ba2 Ba2+ 2 e 0.4166(1) 0.25 0.6906(1) 1. 0 d
Ce2 Ce3+ 2 e 0.7613(1) 0.25 -0.0119(1) 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
|
1000478.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000478.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_1000478
loop_
_publ_author_name
'de Kozak, A'
'Gredin, P'
'Pierrard, A'
'Renaudin, J'
_publ_section_title
;
The crystal structure of a new form of the dipotassium
pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate,
K2 Al F5
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 39
_journal_page_last 44
_journal_paper_doi 10.1016/0022-1139(95)03377-7
_journal_volume 77
_journal_year 1996
_chemical_formula_structural 'K2 (Al F5) (H2 O)'
_chemical_formula_sum 'Al F5 H2 K2 O'
_chemical_name_systematic 'Dipotassium pentafluoroaluminate hydrate'
_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 97.17(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.133(3)
_cell_length_b 7.475(4)
_cell_length_c 6.142(3)
_cell_volume 279.4
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'H2 Al F5 K2 O'
_cod_database_code 1000478
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
K1 0.0331(3) 0. 0.0011(3) 0.0210(3) 0. 0.0220(3)
K2 0.0211(3) 0. 0.0012(3) 0.0212(3) 0. 0.0339(4)
Al1 0.0124(3) 0.0003(3) -0.0007(2) 0.0083(3) 0.0006(3) 0.0134(3)
F1 0.0328(8) 0. -0.0014(7) 0.0082(7) 0. 0.0346(8)
F2 0.0367(6) 0.0103(6) 0.0206(5) 0.0254(7) 0.0109(6) 0.0375(6)
F3 0.0340(6) 0.0010(7) -0.0181(5) 0.0214(6) 0.0008(7) 0.0330(6)
O1 0.0336(11) 0. -0.0086(9) 0.0234(10) 0. 0.0377(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+ 2 e 0.0732(1) 0.25 0.5011(1) 1. 0 d
K2 K1+ 2 e 0.5013(1) 0.25 0.0734(1) 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 2 e 0.0013(3) 0.25 0.0019(3) 1. 0 d
F2 F1- 4 f 0.8079(2) 0.9999(2) 0.1925(2) 1. 0 d
F3 F1- 4 f 0.2191(2) 0.9998(2) 0.2190(2) 1. 0 d
O1 O2- 2 e 0.5358(4) 0.25 0.5358(4) 1. 0 d
H1 H1+ 4 f 0.4077(15) 0.6682(15) 0.4101(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000479.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000479.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_1000479
loop_
_publ_author_name
'de Kozak, A'
'Gredin, P'
'Pierrard, A'
'Renaudin, J'
_publ_section_title
;
The crystal structure of a new form of the dipotassium
pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate,
K2 Al F5
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 39
_journal_page_last 44
_journal_paper_doi 10.1016/0022-1139(95)03377-7
_journal_volume 77
_journal_year 1996
_chemical_formula_structural 'K2 (Al F5)'
_chemical_formula_sum 'Al F5 K2'
_chemical_name_systematic 'Dipotassium pentafluoroaluminate'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.965(1)
_cell_length_b 5.965(1)
_cell_length_c 3.699(1)
_cell_volume 131.6
_cod_database_code 1000479
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
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 e 0. 0.5 0.5 1. 0 d
Al1 Al3+ 1 a 0. 0. 0. 1. 0 d
F1 F1- 1 b 0. 0. 0.5 1. 0 d
F2 F1- 4 j 0.219 0.219 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000480.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000480.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_1000480
loop_
_publ_author_name
'Ninclaus, C'
'Retoux, R'
'Riou, D'
'Ferey, G'
_publ_section_title
;
Synthesis and structure determination of the disordered V(V)-P compound
(N H4)2 V(IV) O (V(V)2-x Px O7)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 139
_journal_page_last 142
_journal_paper_doi 10.1006/jssc.1996.0093
_journal_volume 122
_journal_year 1996
_chemical_formula_structural '(N H4)2 V O (V1.04 P0.96 O7)'
_chemical_formula_sum 'H8 N2 O8 P0.96 V2.04'
_chemical_name_systematic
;
Ammonium vanadium(IV) vanadium phosphorus(V) oxide (2/1/1.04/0.96/8)
;
_space_group_IT_number 75
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 75
_symmetry_space_group_name_Hall 'P 4'
_symmetry_space_group_name_H-M 'P 4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.629(2)
_cell_length_b 8.629(2)
_cell_length_c 5.648(4)
_cell_volume 420.5
_exptl_crystal_density_meas 2.35(2)
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'H8 N2 O8 P.96 V2.04'
_cod_database_code 1000480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,z
-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
V1 0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1)
P1 0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1)
V2 0.013(1) 0. 0. 0.013(1) 0. 0.017(1)
V3 0.013(1) 0. 0. 0.013(1) 0. 0.019(1)
O1 0.033(3) 0. 0. 0.033(3) 0. 0.023(4)
O2 0.031(2) 0. 0. 0.031(2) 0. 0.021(4)
O3 0.024(2) 0.004(1) 0.002(1) 0.024(2) 0.001(1) 0.020(2)
O4 0.032(3) -0.012(3) 0. 0.082(6) 0. 0.018(2)
O5 0.031(2) -0.004(1) -0.011(2) 0.012(1) .000(1) 0.035(2)
O6 0.014(1) -0.007(1) .000(1) 0.027(2) 0.004(2) 0.031(2)
N1 0.034(2) 0.018(2) .000(2) 0.038(2) .000(2) 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
V1 V5+ 4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.52(1) 0 d
P1 P5+ 4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.48(1) 0 d
V2 V4+ 1 b 0.5 0.5 0. 1. 0 d
V3 V4+ 1 a 0. 0. 0.0086(6) 1. 0 d
O1 O2- 1 a 0. 0. 0.2928(16) 1. 0 d
O2 O2- 1 b 0.5 0.5 0.2802(14) 1. 0 d
O3 O2- 4 d 0.3698(5) 0.1302(5) 0.2857(8) 1. 0 d
O4 O2- 2 c 0.5 0. -0.0922(12) 1. 0 d
O5 O2- 4 d 0.4166(5) 0.2987(4) -0.0991(9) 1. 0 d
O6 O2- 4 d 0.2018(4) 0.0830(5) -0.0985(9) 1. 0 d
N1 N3- 4 d 0.1700(6) 0.3308(6) 0.5292(11) 1. 4 d
H1 H1+ 4 d 0.2388(58) 0.2704(69) 0.4528(112) 1. 0 d
H2 H1+ 4 d 0.0858(50) 0.3445(92) 0.4376(102) 1. 0 d
H3 H1+ 4 d 0.2135(75) 0.4234(42) 0.5606(146) 1. 0 d
H4 H1+ 4 d 0.1420(85) 0.2849(84) 0.6658(79) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
P5+ 5.000
V4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000481.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000481.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_1000481
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
_publ_section_title 'Crystal Structures of Ba Fe F5 * H2 O'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 413
_journal_page_last 418
_journal_volume 26
_journal_year 1989
_chemical_formula_structural 'Ba Fe F5 H2 O'
_chemical_formula_sum 'Ba F5 Fe H2 O'
_chemical_name_systematic 'Barium iron fluoride hydrate (1/1/5/1)'
_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 8
_cell_length_a 10.314(5)
_cell_length_b 7.317(4)
_cell_length_c 13.463(7)
_cell_volume 1016.0
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.0357
_cod_original_formula_sum 'H2 Ba F5 Fe O'
_cod_database_code 1000481
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 0.0139(2) -0.0006(1) 0.0008(1) 0.0112(2) -0.0006(1) 0.0120(2)
Fe1 0.0109(4) 0.0005(2) -0.0013(2) 0.0071(3) 0.0005(2) 0.0103(3)
F1 0.0134(12) 0.0071(10) -0.0047(10) 0.0192(13) 0.0005(11) 0.0207(13)
F2 0.0221(14) -0.0036(12) 0.0028(9) 0.0168(14) 0.0018(10) 0.0137(12)
F3 0.0260(14) 0.0002(12) 0.0036(11) 0.0220(12) -0.0063(11) 0.0132(13)
F4 0.0151(12) 0.0036(10) 0.0046(10) 0.0148(12) 0.0011(10) 0.0216(13)
F5 0.0172(15) -0.0030(11) -0.0027(10) 0.0065(14) 0.0007(12) 0.0369(19)
O1 0.0269(24) -0.0015(20) 0.0107(21) 0.0226(20) -0.0034(21) 0.0595(30)
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 0.3696 0.0729 0.8796 1. 0 d
Fe1 Fe3+ 8 d 0.2590(1) 0.2379(1) 0.1304 1. 0 d
F1 F1- 8 d 0.4001(3) 0.1774(4) 0.6858(2) 1. 0 d
F2 F1- 8 d 0.3037(3) 0.7707(4) 0.9967(2) 1. 0 d
F3 F1- 8 d 0.1822(3) 0.2885(4) 0.7641(2) 1. 0 d
F4 F1- 8 d 0.4189(3) 0.1526(4) 0.0740(2) 1. 0 d
F5 F1- 8 d 0.1804(3) 0.0071(4) 0.6289(2) 1. 0 d
O1 O2- 8 d 0.4081(5) 0.4628(7) 0.8936(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000482.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000482.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_1000482
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Structural correlations within the lanthanum palladium oxide family
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 286
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(89)90091-1
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Pd2 O5'
_chemical_formula_sum 'La2 O5 Pd2'
_chemical_name_systematic 'Lanthanum palladium oxide (2/2/5)'
_space_group_IT_number 84
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 84
_symmetry_space_group_name_Hall '-P 4c'
_symmetry_space_group_name_H-M 'P 42/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.703(2)
_cell_length_b 6.703(2)
_cell_length_c 5.630(2)
_cell_volume 253.0
_cod_database_code 1000482
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,-y,-z
x,y,-z
y,-x,1/2-z
-y,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
La1 La3+ 4 j 0.2648(4) 0.1080(6) 0. 1. 0 d
Pd1 Pd2+ 4 j 0.3099(6) 0.5951(6) 0. 1. 0 d
O1 O2- 8 k 0.198(3) 0.402(3) 0.255(3) 1. 0 d
O2 O2- 2 e 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Pd2+ 2.000
O2- -2.000
|
1000483.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000483.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_1000483
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Structural correlations within the lanthanum palladium oxide family
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 286
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(89)90091-1
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Pd O4'
_chemical_formula_sum 'La2 O4 Pd'
_chemical_name_systematic 'Lanthanum palladium oxide (2/1/4)'
_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 4.055
_cell_length_b 4.055
_cell_length_c 12.62
_cell_volume 207.5
_cod_database_code 1000483
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
La1 La3+ 4 e 0. 0. 0.351 1. 0 d
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Pd2+ 2.000
O2- -2.000
|
1000484.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000484.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_1000484
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Structural correlations within the lanthanum palladium oxide family
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 286
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(89)90091-1
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La4 Pd O7'
_chemical_formula_sum 'La4 O7 Pd'
_chemical_name_systematic 'Lanthanum palladium oxide (4/1/7)'
_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 133.42(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.469(1)
_cell_length_b 4.0262(1)
_cell_length_c 9.448(1)
_cell_volume 372.1
_cod_database_code 1000484
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_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 i 0.2470(3) 0.5 0.1540(4) 1. 0 d
La2 La3+ 4 i 0.5839(3) 0. 0.3889(5) 1. 0 d
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0. 0.5 0. 1. 0 d
O2 O2- 4 i 0.3673(4) 0. 0.3101(6) 1. 0 d
O3 O2- 4 i 0.0875(5) 0. -0.1126(8) 1. 0 d
O4 O2- 4 i 0.2961(5) 0.5 0.4462(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Pd2+ 2.000
O2- -2.000
|
1000485.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000485.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_1000485
loop_
_publ_author_name
'de Kozak, A'
'Samouel, M'
'Renaudin, J'
'Ferey, G'
_publ_section_title
;
Structure of Ba Cu In F7: The interpretation beween a pyrochlor-like
edge-sharing network of octahedra and a defect fluorite structure
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 77
_journal_page_last 87
_journal_volume 189
_journal_year 1989
_chemical_formula_structural 'Ba Cu In F7'
_chemical_formula_sum 'Ba Cu F7 In'
_chemical_name_systematic 'Barium copper indium fluoride (1/1/1/7)'
_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 6.843(1)
_cell_length_b 6.843(1)
_cell_length_c 12.001(3)
_cell_volume 562.0
_exptl_crystal_density_meas 5.3
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1000485
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
Ba1 0.0226(3) -0.00068(8) 0. 0.0226(3) 0. 0.0229(6)
Cu1 0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7)
In1 0.0094(2) -0.0036(4) 0. 0.0084(2) 0. 0.0370(7)
F1 0.0213(23) -0.0120(23) 0. 0.0358(28) 0. 0.0324(24)
F2 0.0398(47) 0. 0. 0.0175(35) 0. 0.0327(41)
F3 0.0573(57) 0. 0. 0.0573(57) 0. 0.0414(80)
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 b 0. 0.25 0.375 1. 0 d
Cu1 Cu2+ 8 c 0. 0. 0. 0.5 0 d
In1 In3+ 8 c 0. 0. 0. 0.5 0 d
F1 F1- 16 f 0.2854(7) 0. 0. 1. 0 d
F2 F1- 8 e 0. 0.25 0.0937(6) 1. 0 d
F3 F1- 4 a 0. 0.75 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
In3+ 3.000
F1- -1.000
|
1000486.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182184 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000486.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_1000486
loop_
_publ_author_name
'Le Meins, J.-M.'
'Hemon-Ribaud, A.'
'Courbion, G.'
_publ_section_title
;
Synthesis and crystal structure of two fluorophosphated compounds with
different infinite sheets: Sr~2~Ga(HPO~4~)(PO~4~)F~2~ and
Sr~2~Fe~2~(HPO~4~)(PO~4~)~2~F~2~
;
_journal_coden_ASTM EJSCE5
_journal_issue 2
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 117
_journal_page_last 132
_journal_paper_doi 10.1016/S0992-4361(98)80191-4
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Sr2 Ga (H P O4) (P O4) F2'
_chemical_formula_sum 'F2 Ga H O8 P2 Sr2'
_chemical_name_systematic
;
Distrontium gallium hydrogenphosphate(V) phosphate(V) difluoride
;
_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 108.02(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.257(1)
_cell_length_b 7.205(1)
_cell_length_c 13.596(2)
_cell_volume 769.2
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H F2 Ga O8 P2 Sr2'
_cod_database_code 1000486
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
Sr1 Sr2+ 4 e 0.2025(1) 0.1710(1) 0.0773(1) 1. 0 d
Sr2 Sr2+ 4 e 0.2197(1) 0.1687(1) 0.5514(1) 1. 0 d
Ga1 Ga3+ 4 e 0.0205(1) 0.0054(1) 0.2908(1) 1. 0 d
P1 P5+ 4 e 0.4071(1) 0.1988(1) 0.3695(1) 1. 0 d
P2 P5+ 4 e 0.3557(1) 0.1150(1) 0.8463(1) 1. 0 d
O1 O2- 4 e 0.2595(4) 0.0605(4) 0.3591(2) 1. 0 d
O2 O2- 4 e 0.3993(4) 0.3399(4) 0.4526(2) 1. 0 d
O3 O2- 4 e -0.0031(4) 0.5102(5) 0.3208(2) 1. 0 d
O4 O2- 4 e 0.3128(4) 0.0306(4) -0.0638(2) 1. 0 d
O5 O2- 4 e 0.3826(4) 0.2973(4) 0.2650(2) 1. 0 d
O6 O2- 4 e 0.2045(4) 0.1160(4) 0.7460(2) 1. 0 d
O7 O2- 4 e -0.0773(4) 0.5970(5) 0.0950(3) 1. 0 d
O8 O2- 4 e -0.0580(4) 0.1950(4) 0.3715(2) 1. 0 d
F1 F1- 4 e 0.4426(3) 0.3714(3) 0.0787(2) 1. 0 d
F2 F1- 4 e -0.0099(3) 0.1653(4) 0.1785(2) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ga3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1000487.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182184 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000487.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_1000487
loop_
_publ_author_name
'Le Meins, J.-M.'
'Hemon-Ribaud, A.'
'Courbion, G.'
_publ_section_title
;
Synthesis and crystal structure of two fluorophosphated compounds with
different infinite sheets: Sr~2~Ga(HPO~4~)(PO~4~)F~2~ and
Sr~2~Fe~2~(HPO~4~)(PO~4~)~2~F~2~
;
_journal_coden_ASTM EJSCE5
_journal_issue 2
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 117
_journal_page_last 132
_journal_paper_doi 10.1016/S0992-4361(98)80191-4
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Sr2 Fe2 (H P O4) (P O4)2 F2'
_chemical_formula_sum 'F2 Fe2 H O12 P3 Sr2'
_chemical_name_systematic
;
Distrontium diiron(III) hydrogenphosphate(V) bis(phosphate(V))
difluoride
;
_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 102.46(1)
_cell_angle_beta 115.95(1)
_cell_angle_gamma 89.95(1)
_cell_formula_units_Z 2
_cell_length_a 8.072(1)
_cell_length_b 8.794(1)
_cell_length_c 8.885(1)
_cell_volume 550.6
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H F2 Fe2 O12 P3 Sr2'
_cod_database_code 1000487
loop_
_symmetry_equiv_pos_as_xyz
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
Sr1 Sr2+ 2 i 0.3948(1) 0.6961(1) 0.5817(1) 1. 0 d
Sr2 Sr2+ 2 i 0.1956(1) 0.1965(1) 0.5761(1) 1. 0 d
Fe1 Fe3+ 2 i 0.6741(1) 0.4278(1) 0.8373(1) 1. 0 d
Fe2 Fe3+ 2 i 0.8317(1) 0.0768(1) 0.1618(1) 1. 0 d
P1 P5+ 2 i 0.0021(1) 0.4344(1) 0.2389(1) 1. 0 d
P2 P5+ 2 i 0.2319(1) -0.0580(1) 0.2438(1) 1. 0 d
P3 P5+ 2 i 0.5503(1) 0.7453(1) 0.0012(1) 1. 0 d
O1 O2- 2 i -0.0669(4) 0.5398(3) 0.3619(4) 1. 0 d
O2 O2- 2 i 0.2996(4) 0.7865(3) 0.2816(3) 1. 0 d
O3 O2- 2 i 0.0549(4) -0.0322(3) 0.2644(3) 1. 0 d
O4 O2- 2 i 0.3871(4) 0.0705(3) 0.3946(3) 1. 0 d
O5 O2- 2 i 0.6316(4) 0.6491(3) 0.8891(3) 1. 0 d
O6 O2- 2 i 0.3723(3) 0.7931(3) 0.8696(3) 1. 0 d
O7 O2- 2 i 0.0136(4) 0.2709(3) 0.2753(3) 1. 0 d
O8 O2- 2 i 0.5205(4) 0.6528(3) 0.1165(3) 1. 0 d
O9 O2- 2 i 0.2110(4) -0.0366(3) 0.0724(3) 1. 0 d
O10 O2- 2 i 0.6857(4) 0.8862(3) 0.1325(3) 1. 0 d
O11 O2- 2 i 0.1974(3) 0.5055(3) 0.2902(3) 1. 0 d
O12 O2- 2 i 0.8730(4) 0.4307(3) 0.0537(3) 1. 0 d
F1 F1- 2 i 0.8466(3) 0.1120(2) 0.4116(3) 1. 0 d
F2 F1- 2 i 0.4423(3) 0.4103(2) 0.5982(3) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1000488.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:42:03 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182184 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000488.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_1000488
loop_
_publ_author_name
'Le Meins, J.-M.'
'Courbion, G.'
_publ_section_title
;
Hydrothermal synthesis and crystal structure of SrAl~2~(PO~4~)~2~F~2~:
a new three-dimensional framework with channels delimited by a helical
anionic border
;
_journal_coden_ASTM EJSCE5
_journal_issue 10-11
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 639
_journal_page_last 653
_journal_paper_doi 10.1016/S0992-4361(99)80005-8
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Sr Al2 (P O4)2 F2'
_chemical_formula_sum 'Al2 F2 O8 P2 Sr'
_chemical_name_systematic
;
Strontium dialuminium bis(phosphate(V)) difluoride
;
_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 12.026(1)
_cell_length_b 12.199(1)
_cell_length_c 4.666(1)
_cell_volume 684.5
_refine_ls_R_factor_all 0.039
_cod_database_code 1000488
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 0.0089(1) 0.0012(1) -0.0052(2) 0.0047(2) -0.0041(2) 0.0249(2)
Al1 0.0064(4) -0.0002(3) 0.0007(4) 0.0021(4) .0000(5) 0.0037(4)
Al2 0.0061(4) .0000(4) .0000(3) 0.0026(5) -0.0002(4) 0.0036(4)
P1 0.0063(3) 0.0007(2) -0.0004(3) 0.0022(3) 0.0001(4) 0.0041(3)
P2 0.0060(3) 0.0004(3) .0000(2) 0.0032(4) -0.0001(3) 0.0034(3)
O1 0.009(1) .0000(8) -0.0035(9) 0.004(1) .000(1) 0.006(1)
O2 0.009(1) 0.001(1) 0.002(1) 0.004(1) -0.002(1) 0.005(1)
O3 0.009(9) -0.001(1) -0.004(9) 0.005(1) .000(1) 0.006(1)
O4 0.008(1) .000(1) -0.001(1) 0.004(1) 0.001(1) 0.007(1)
O5 0.008(1) -0.001(1) 0.0015(8) 0.001(1) -0.001(1) 0.006(1)
O6 0.007(1) .000(1) 0.001(8) 0.002(1) 0.001(1) 0.007(1)
O7 0.008(1) 0.001(1) 0.001(1) 0.002(1) -0.001(1) 0.008(1)
O8 0.007(1) .000(1) -0.002(1) 0.003(1) -0.002(1) 0.011(1)
F1 0.010(1) -0.0003(8) 0.0005(7) 0.004(1) -0.002(1) 0.007(1)
F2 0.0086(8) -0.0004(7) 0.0026(8) 0.005(1) -0.0005(8) 0.007(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
Sr1 Sr2+ 4 a 0.0043(1) 0.2366(1) 0.2512(1) 1. 0 d
Al1 Al3+ 4 a 0.2501(1) 0.3936(1) 0.2527(3) 1. 0 d
Al2 Al3+ 4 a 0.1439(1) -0.0027(1) 0.4953(2) 1. 0 d
P1 P5+ 4 a 0.2403(1) 0.2168(1) 0.7545(2) 1. 0 d
P2 P5+ 4 a -0.0342(1) -0.0010(1) -0.0269(2) 1. 0 d
O1 O2- 4 a 0.0478(2) 0.0403(2) 0.2033(6) 1. 0 d
O2 O2- 4 a 0.1953(2) 0.2821(2) 0.0114(6) 1. 0 d
O3 O2- 4 a 0.4727(2) 0.0477(2) 0.2151(6) 1. 0 d
O4 O2- 4 a 0.2940(2) 0.2938(2) 0.5322(6) 1. 0 d
O5 O2- 4 a 0.1054(2) 0.4045(2) 0.4063(6) 1. 0 d
O6 O2- 4 a 0.3957(2) 0.3979(2) 0.1010(6) 1. 0 d
O7 O2- 4 a 0.1613(2) 0.8556(2) 0.3499(6) 1. 0 d
O8 O2- 4 a 0.1423(2) 0.1493(3) 0.6318(6) 1. 0 d
F1 F1- 4 a 0.2917(2) 0.5059(2) 0.4856(4) 1. 0 d
F2 F1- 4 a 0.2622(2) 0.0386(2) 0.2840(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Al3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
|
1000489.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000489.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_1000489
loop_
_publ_author_name
'Toumi, M.'
'Hlel, F.'
'Ben Chaabane, T.'
'Smiri, L.'
'Laligant, Y.'
'Emery, J.'
_publ_section_title
;
X-ray powder structure determination of Li~6~P~6~O~18~ · 3H~2~O
;
_journal_coden_ASTM EJSCE5
_journal_issue 10-11
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 689
_journal_page_last 697
_journal_paper_doi 10.1016/S0992-4361(99)80009-5
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Li6 (P6 O18) (H2 O)3'
_chemical_formula_sum 'H6 Li6 O21 P6'
_chemical_name_systematic 'Hexalithium cyclo-hexaphosphate trihydrate'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 15.7442(2)
_cell_length_b 15.7442(2)
_cell_length_c 12.5486(2)
_cell_volume 2693.8
_refine_ls_R_factor_all 0.09
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1000489
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-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,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,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
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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
P1 P5+ 36 i 0.4784(1) 0.3322 0.0343(1) 1. 0 d
O1 O2- 36 i 0.4567(2) 0.3599(2) 0.1427(3) 1. 0 d
O2 O2- 36 i 0.7093(2) 0.5959(2) -0.0508(3) 1. 0 d
O3 O2- 18 h 0.5734(2) 0.4266(2) -0.0165(4) 1. 0 d
O4 O2- 18 h 0.2595(2) 0.7405(2) 0.9387(3) 1. 0 d
O5 O2- 18 h 0.2341(2) 0.7659(2) 0.6905(4) 1. 0 d
Li1 Li1+ 18 g 0.3080(9) 0. 0.5 1. 0 d
Li2 Li1+ 18 h 0.1899(5) 0.8101(5) 0.5826(11) 1. 0 d
H1 H1+ 36 i 0.17 0.72 0.74 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1000490.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000490.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_1000490
loop_
_publ_author_name
'Lacorre, P'
'Pannetier, J'
'Fleischer, T'
'Hoppe, R'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: XVI.Magnetic structure of Cs Co F4 at 1.5
K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 37
_journal_page_last 45
_journal_paper_doi 10.1016/0022-4596(91)90271-I
_journal_volume 93
_journal_year 1991
_chemical_formula_structural 'Cs (Co F4)'
_chemical_formula_sum 'Co Cs F4'
_chemical_name_systematic 'Caesium tetrafluorocobaltate'
_space_group_IT_number 120
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 120
_symmetry_space_group_name_Hall 'I -4 -2c'
_symmetry_space_group_name_H-M 'I -4 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 20
_cell_length_a 12.4476(6)
_cell_length_b 12.4476(6)
_cell_length_c 12.9277(7)
_cell_volume 2003.1
_refine_ls_R_factor_all 0.114
_cod_database_code 1000490
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,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,z
1/2+x,1/2-y,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,-z
1/2+y,1/2+x,-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
Cs1 Cs1+ 4 a 0. 0. 0.25 1. 0 d
Cs2 Cs1+ 16 i 0.3499(7) 0.8282(7) 0.6816(5) 1. 0 d
Co1 Co3+ 4 d 0.5 0. 0. 1. 0 d
Co2 Co3+ 16 i 0.7918(12) 0.0725(11) 0.9833(10) 1. 0 d
F1 F1- 16 i 0.3421(7) 0.9999(5) 0.9947(9) 1. 0 d
F2 F1- 16 i 0.1397(5) 0.0661(6) 0.9843(7) 1. 0 d
F3 F1- 16 i 0.0755(11) 0.2072(12) 0.1409(7) 1. 0 d
F4 F1- 16 i 0.9193(11) 0.7909(12) 0.8616(7) 1. 0 d
F5 F1- 8 h 0.2196(5) 0.7196(5) 0.5 1. 0 d
F6 F1- 8 g 0. 0.5 0.1419(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Co3+ 3.000
F1- -1.000
|
1000491.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000491.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_1000491
loop_
_publ_author_name
'Lacorre, P'
'Pannetier, J'
'Fleischer, T'
'Hoppe, R'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: XVI.Magnetic structure of Cs Co F4 at 1.5
K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 37
_journal_page_last 45
_journal_paper_doi 10.1016/0022-4596(91)90271-I
_journal_volume 93
_journal_year 1991
_chemical_formula_structural 'Cs (Co F4)'
_chemical_formula_sum 'Co Cs F4'
_chemical_name_systematic 'Caesium tetrafluorocobaltate'
_space_group_IT_number 120
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 120
_symmetry_space_group_name_Hall 'I -4 -2c'
_symmetry_space_group_name_H-M 'I -4 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 20
_cell_length_a 12.4353(4)
_cell_length_b 12.4353(4)
_cell_length_c 12.8612(5)
_cell_volume 1988.8
_refine_ls_R_factor_all 0.094
_cod_database_code 1000491
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,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,z
1/2+x,1/2-y,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,-z
1/2+y,1/2+x,-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
Cs1 Cs1+ 4 a 0. 0. 0.25 1. 0 d
Cs2 Cs1+ 16 i 0.3433(9) 0.8341(9) 0.6799(3) 1. 0 d
Co1 Co3+ 4 d 0.5 0. 0. 1. 0 d
Co2 Co3+ 16 i 0.7932(8) 0.0749(8) 0.9861(9) 1. 0 d
F1 F1- 16 i 0.3432(5) 0.0014(3) 0.9899(7) 1. 0 d
F2 F1- 16 i 0.1412(4) 0.0655(4) 0.9912(8) 1. 0 d
F3 F1- 16 i 0.0767(10) 0.2094(13) 0.1444(6) 1. 0 d
F4 F1- 16 i 0.9197(10) 0.7912(13) 0.8632(6) 1. 0 d
F5 F1- 8 h 0.2208(4) 0.7208(4) 0.5 1. 0 d
F6 F1- 8 g 0. 0.5 0.1433(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Co3+ 3.000
F1- -1.000
|
1000492.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000492.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_1000492
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title 'Structure cristalline de Cs2 Na Al3 F12'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3190
_journal_page_last 3193
_journal_paper_doi 10.1107/S0567740876009928
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Cs2 Na (Al3 F12)'
_chemical_formula_sum 'Al3 Cs2 F12 Na'
_chemical_name_systematic
;
Dicaesium sodium phyllo-tetrafluoroaluminate
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 57.45(1)
_cell_angle_beta 57.45(1)
_cell_angle_gamma 57.45(1)
_cell_formula_units_Z 1
_cell_length_a 7.310(3)
_cell_length_b 7.310(3)
_cell_length_c 7.310(3)
_cell_volume 260.0
_exptl_crystal_density_meas 3.7(10)
_refine_ls_R_factor_all 0.028
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1000492
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-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
Cs1 Cs1+ 2 c 0.37877(6) 0.37877(6) 0.37877(6) 1. 0 d
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Al1 Al3+ 3 d 0.5 0. 0. 1. 0 d
F1 F1- 6 h 0.2968(4) 0.2968(4) -0.0768(4) 1. 0 d
F2 F1- 6 h -0.0847(4) -0.0847(4) 0.3828(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000493.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000493.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_1000493
loop_
_publ_author_name
'Fourquet, J L'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation
A de nouvelles positions cristallographiques dans le groupe d'espace
FD3M
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 393
_journal_page_last 404
_journal_paper_doi 10.1016/0025-5408(73)90043-3
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Rb Nb2 O5 F'
_chemical_formula_sum 'F Nb2 O5 Rb'
_chemical_name_systematic 'Rubidium diniobium pentaoxide fluoride'
_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 10.492(5)
_cell_length_b 10.492(5)
_cell_length_c 10.492(5)
_cell_volume 1155.0
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000493
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
Rb1 Rb1+ 32 e 0.352(5) 0.352(5) 0.352(5) 0.125 0 d
Rb2 Rb1+ 32 e 0.398(5) 0.398(5) 0.398(5) 0.125 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.326(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.326(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000494.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000494.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_1000494
loop_
_publ_author_name
'Fourquet, J L'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Les Pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation
A de nouvelles positions cristallographiques dans les groupe d'espace
FD3M
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 393
_journal_page_last 404
_journal_paper_doi 10.1016/0025-5408(73)90043-3
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Tl Nb2 O5 F'
_chemical_formula_sum 'F Nb2 O5 Tl'
_chemical_name_systematic 'Thallium diniobium pentaoxide fluoride'
_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 10.506(5)
_cell_length_b 10.506(5)
_cell_length_c 10.506(5)
_cell_volume 1159.6
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000494
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 0.413(5) 0.413(5) 0.413(5) 0.25 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.322(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.322(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000495.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000495.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_1000495
loop_
_publ_author_name
'Fourquet, J L'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation
A de nouvelles positions cristallographiques dans le groupe d'espace
FD3M
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 393
_journal_page_last 404
_journal_paper_doi 10.1016/0025-5408(73)90043-3
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Cs Nb2 O5 F'
_chemical_formula_sum 'Cs F Nb2 O5'
_chemical_name_systematic 'Caesium diniobium pentaoxide fluoride'
_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 10.525(5)
_cell_length_b 10.525(5)
_cell_length_c 10.525(5)
_cell_volume 1165.9
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000495
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
Cs1 Cs1+ 32 e 0.365(5) 0.365(5) 0.365(5) 0.125 0 d
Cs2 Cs1+ 32 e 0.385(5) 0.385(5) 0.385(5) 0.125 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.318(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.318(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000496.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000496.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_1000496
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'Courbion, G'
'Bulou, A'
'de Pape, R'
_publ_section_title
;
Etude de la filiation structurale des phases M(I) Al F4 (M(I) = K, Rb,
Tl, N H4, Cs)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 490
_journal_page_last 500
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'Rb (Al F4)'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium tetrafluoroluminate'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.125(2)
_cell_length_b 5.125(2)
_cell_length_c 6.283(2)
_cell_volume 165.0
_exptl_crystal_density_meas 3.8(1)
_refine_ls_R_factor_all 0.071
_cod_database_code 1000496
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
-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_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
Rb1 Rb1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 g 0.237(21) 0.737 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.273(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000497.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000497.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_1000497
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'de Kozak, A'
'Samouel, M'
_publ_section_title 'Structure cristalline de Ba2 Zn7 F18'
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 497
_journal_page_last 507
_journal_volume 23
_journal_year 1986
_chemical_formula_structural 'Ba2 Zn7 F18'
_chemical_formula_sum 'Ba2 F18 Zn7'
_chemical_name_systematic 'Barium zinc fluoride (2/7/18)'
_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 94.24(2)
_cell_angle_beta 92.82(2)
_cell_angle_gamma 116.39(2)
_cell_formula_units_Z 1
_cell_length_a 7.032(2)
_cell_length_b 7.292(2)
_cell_length_c 7.505(2)
_cell_volume 342.3
_exptl_crystal_density_meas 5.17
_refine_ls_R_factor_all 0.066
_cod_database_code 1000497
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
Ba1 0.0105(2) 0.0056(1) -0.0015(1) 0.0094(2) 0.0004(1) 0.0115(2)
Zn1 0.0107(4) 0.0061(4) 0.0012(4) 0.0075(4) 0.0020(4) 0.0091(4)
Zn2 0.0104(3) 0.0051(3) -0.0008(2) 0.0068(3) 0.0012(3) 0.0094(3)
Zn3 0.0098(3) 0.0053(3) 0.0008(3) 0.0081(3) 0.0011(3) 0.0092(3)
Zn4 0.0103(3) 0.0055(4) 0.0007(2) 0.0081(3) 0.0018(3) 0.0095(3)
F1 0.0102(14) 0.0062(15) 0.0002(14) 0.0136(15) 0.0015(15) 0.0130(17)
F2 0.0098(16) 0.0012(15) -0.0014(14) 0.0128(17) -0.0020(15) 0.0118(18)
F3 0.0098(14) 0.0048(16) 0.0020(15) 0.0134(16) 0.0012(16) 0.0160(19)
F4 0.0217(17) 0.0081(16) 0.0077(16) 0.0098(14) 0.0053(15) 0.0102(16)
F5 0.0091(15) 0.0049(16) 0.0003(16) 0.0126(15) -0.0025(12) 0.0106(16)
F6 0.0151(15) 0.0077(15) 0.0013(15) 0.0102(14) 0.0017(15) 0.0100(16)
F7 0.0196(15) 0.0097(17) 0.0006(17) 0.0108(14) 0.0030(16) 0.0152(18)
F8 0.0114(15) 0.0078(15) 0.0008(16) 0.0115(15) -0.0011(14) 0.0208(21)
F9 0.0136(15) 0.0078(16) -0.0010(12) 0.0104(14) 0.0032(16) 0.0132(17)
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 i 0.3160(1) 0.6877(1) 0.6320(1) 1. 0 d
Zn1 Zn2+ 1 b 0. 0. 0.5 1. 0 d
Zn2 Zn2+ 2 i 0.1916(1) 0.8715(1) 0.1791(1) 1. 0 d
Zn3 Zn2+ 2 i 0.8217(1) 0.6198(1) 0.8062(1) 1. 0 d
Zn4 Zn2+ 2 i 0.6104(1) 0.7331(1) 0.1240(1) 1. 0 d
F1 F1- 2 i 0.4785(7) 0.5614(7) 0.3224(6) 1. 0 d
F2 F1- 2 i 0.1085(7) 0.7713(7) 0.9241(6) 1. 0 d
F3 F1- 2 i 0.7162(7) 0.9888(7) 0.5565(6) 1. 0 d
F4 F1- 2 i 0.9187(7) 0.7177(7) 0.5721(6) 1. 0 d
F5 F1- 2 i 0.9071(7) 0.8728(7) 0.2390(6) 1. 0 d
F6 F1- 2 i 0.7036(7) 0.8238(7) 0.8800(6) 1. 0 d
F7 F1- 2 i 0.1027(7) 0.6046(7) 0.2848(6) 1. 0 d
F8 F1- 2 i 0.4972(7) 0.9275(7) 0.1839(6) 1. 0 d
F9 F1- 2 i 0.6788(7) 0.4861(7) 0.0258(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
|
1000498.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000498.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_1000498
loop_
_publ_author_name
'Lacorre, P'
'Pannetier, J'
'Pebler, J'
'Nagel, J'
'Babel, D'
'de Kozak, A'
'Samouel, M'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration: XVII. Is Ba Mn Fe F7 frustrated?
Mossbauer spectrocopy, magnetic susceptibility, and magnetic structure
at 2 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 296
_journal_page_last 308
_journal_paper_doi 10.1016/0022-4596(92)90185-X
_journal_volume 101
_journal_year 1992
_chemical_formula_structural 'Ba Mn Fe F7'
_chemical_formula_sum 'Ba F7 Fe Mn'
_chemical_name_systematic 'Barium manganese iron fluoride (1/1/1/7)'
_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 94.568(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5075(1)
_cell_length_b 10.9584(2)
_cell_length_c 9.1427(2)
_cell_volume 550.0
_refine_ls_R_factor_all 0.085
_cod_database_code 1000498
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_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 e 0.2280(9) 0.1685(4) 0.0425(6) 1. 0 d
Mn1 Mn2+ 4 e 0.8103(10) 0.0631(4) 0.3803(6) 1. 0 d
Fe1 Fe3+ 4 e 0.6926(4) 0.1205(2) 0.7665(3) 1. 0 d
F1 F1- 4 e 0.404(1) 0.2823(5) 0.2853(6) 1. 0 d
F2 F1- 4 e 0.4993(9) 0.0299(6) 0.2515(4) 1. 0 d
F3 F1- 4 e 0.1445(10) 0.3996(4) 0.0107(5) 1. 0 d
F4 F1- 4 e 0.9837(8) 0.4835(4) 0.2807(6) 1. 0 d
F5 F1- 4 e 0.0972(8) 0.7378(4) 0.2144(5) 1. 0 d
F6 F1- 4 e 0.3466(8) 0.6469(4) 0.9398(5) 1. 0 d
F7 F1- 4 e 0.7159(10) 0.4053(4) 0.4754(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000499.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000499.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_1000499
loop_
_publ_author_name
'Fourquet, J L'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Les pyrochlores A B2 X6. Mise en evidence de l'occupation par le cation
A de nouvelles positions cristallographiques dans le groupe d'espace
FD3M
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 393
_journal_page_last 404
_journal_paper_doi 10.1016/0025-5408(73)90043-3
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Rb Co (Cr F6)'
_chemical_formula_sum 'Co Cr F6 Rb'
_chemical_name_systematic 'Rubidium cobalt hexafluorochromate(III)'
_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 10.277(5)
_cell_length_b 10.277(5)
_cell_length_c 10.277(5)
_cell_volume 1085.4
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000499
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
Rb1 Rb1+ 32 e 0.352(5) 0.352(5) 0.352(5) 0.125 0 d
Rb2 Rb1+ 32 e 0.398(5) 0.398(5) 0.398(5) 0.125 0 d
Co1 Co2+ 16 c 0. 0. 0. 0.5 0 d
Cr1 Cr3+ 16 c 0. 0. 0. 0.5 0 d
F1 F1- 48 f 0.312 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Co2+ 2.000
Cr3+ 3.000
F1- -1.000
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.