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1000200.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000200.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_1000200
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'de Pape, R'
_publ_section_title
;
La structure cristalline de Rb~2~ Al F~5~, H~2~ O. Retour critique sur
le type structural Tl~2~ Al F~5~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 19
_journal_page_last 26
_journal_volume 18
_journal_year 1981
_chemical_formula_structural '(RB2 AL F5) (H2 O)'
_chemical_formula_sum 'Al F5 H2 O Rb2'
_chemical_name_systematic
;
DIRUBIDIUM ALUMINIUM PENTAFLUORIDE MONOHYDRATE
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.604(4)
_cell_length_b 8.379(4)
_cell_length_c 7.542(2)
_cell_volume 606.9
_exptl_crystal_density_meas 3.4(10)
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H2 Al F5 O Rb2'
_cod_database_code 1000200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Rb1 0.0247(3) -0.0067(3) 0. 0.0194(3) 0. 0.0157(3)
Al1 0.0126(1) 0. 0. 0.0095(11) -0.0009(9) 0.0061(10)
F1 0.0142(17) 0. 0. 0.0242(21) -0.0034(17) 0.0166(18)
F2 0.0308(21) 0. 0. 0.0113(16) 0.0024(18) 0.0172(17)
F3 0.0292(30) 0. 0. 0.0218(30) 0. 0.0066(21)
O1 0.0337(44) 0. 0. 0.0237(48) 0. 0.0368(45)
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+ 8 g 0.2835(1) 0.2195(1) 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 e 0.1846(4) 0. 0. 1. 0 d
F2 F1- 8 f 0. 0.2138(5) 0.0090(5) 1. 0 d
F3 F1- 4 c 0. 0.9906(8) 0.25 1. 0 d
O1 O2- 4 c 0. 0.4567(10) 0.25 1. 2 d
H1 H1+ 16 h -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000201.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000201.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_1000201
loop_
_publ_author_name
'de Kozak, A'
'Leblanc, M'
'Samouel, M'
'Ferey, G'
'de Pape, R'
_publ_section_title 'Structure Crystalline de Ba~2~ Co Fe F~9~'
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 659
_journal_page_last 666
_journal_volume 18
_journal_year 1981
_chemical_formula_structural 'Ba2 Co Fe F9'
_chemical_formula_sum 'Ba2 Co F9 Fe'
_chemical_name_systematic 'Dibarium cobalt(II) iron(III) fluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.87(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.486(3)
_cell_length_b 17.757(6)
_cell_length_c 5.687(2)
_cell_volume 755.9
_refine_ls_R_factor_all 0.089
_cod_database_code 1000201
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
Ba1 0.0089(28) 0.0036(14) 0.0054(199) 0.0100(28) -0.0035(17) 0.0274(31)
Ba2 0.0082(23) -0.0006(16) 0.0038(16) 0.0065(24) 0.0005(15) 0.0423(28)
Co1 0.0043(40) -0.0019(32) 0.0025(32) 0.0072(46) 0.0037(30) 0.0200(49)
Fe1 0.0034(41) 0.0026(36) 0.0028(33) 0.0039(42) -0.0011(31) 0.0258(50)
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 0.1987(4) 0.0370(2) 0.2463(6) 1. 0 d
Ba2 Ba2+ 4 e 0.4277(4) 0.2822(2) 0.2288(7) 1. 0 d
Co1 Co2+ 4 e 0.7278(8) 0.0865(4) 0.2661(13) 1. 0 d
Fe1 Fe3+ 4 e 0.9104(9) 0.3738(4) 0.2632(14) 1. 0 d
F1 F1- 4 e 0.4099(33) 0.4143(15) 0.5066(47) 1. 0 d
F2 F1- 4 e 0.7049(42) 0.1936(20) 0.3091(58) 1. 0 d
F3 F1- 4 e 0.0654(37) 0.2907(17) 0.3060(55) 1. 0 d
F4 F1- 4 e 0.7570(37) 0.4689(15) 0.2451(50) 1. 0 d
F5 F1- 4 e 0.9190(36) 0.0797(17) 0.5083(52) 1. 0 d
F6 F1- 4 e 0.2752(39) 0.1695(17) 0.5017(51) 1. 0 d
F7 F1- 4 e 0.7459(42) 0.3348(18) 0.4758(56) 1. 0 d
F8 F1- 4 e 0.5295(39) 0.0745(1) 0.0358(56) 1. 0 d
F9 F1- 4 e 0.0672(43) 0.4254(20) 0.0579(61) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000202.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000202.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_1000202
loop_
_publ_author_name
'Fourquet, J L'
'Courant, E'
'Chevalier, P'
'de Pape, R'
_publ_section_title
;
Structure of Mercury(II) Iron(III) Fluoride Dihydrate, Hg Fe F~5~ (H~2~
O)~2~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 165
_journal_page_last 167
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Hg Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 Hg O2'
_chemical_name_systematic 'Mercury iron(III) fluoride dihydrate'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.711(2)
_cell_length_b 6.638(1)
_cell_length_c 4.008(1)
_cell_volume 285.0
_refine_ls_R_factor_all 0.0291
_cod_original_formula_sum 'H4 F5 Fe Hg O2'
_cod_database_code 1000202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0221(2) -0.0044(3) 0. 0.0234(2) 0. 0.0129(2)
Fe1 0.0128(5) 0.0019(10) 0. 0.0108(5) 0. 0.0087(6)
F1 0.0176(27) -0.0058(25) 0. 0.0417(36) 0. 0.0178(28)
F2 0.0382(40) -0.0003(20) 0. 0.0122(21) 0. 0.0202(30)
F3 0.0211(32) -0.0066(48) 0. 0.0390(44) 0. 0.0073(26)
O1 0.0280(38) 0.0057(37) 0. 0.0408(37) 0. 0.0123(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
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 2 d 0. 0.5 0.5 1. 0 d
F1 F1- 4 h 0.1765(6) 0.5526(13) 0.5 1. 0 d
F2 F1- 4 h 0.0309(7) 0.2186(9) 0.5 1. 0 d
F3 F1- 2 c 0. 0.5 0. 1. 0 d
O1 O2- 4 g 0.3071(9) 0.4376(16) 0. 1. 0 d
H1 H1+ 2 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000203.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000203.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_1000203
loop_
_publ_author_name
'Ferey, G'
'Leblanc, M'
'Kozak, A de'
'Samouel, M'
'Pannetier, J'
_publ_section_title
;
Crystal Structure of Na Ba Cr~2~ F~9~ - structural correlations with
other Enneafluorides.
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 442
_journal_page_last 442
_journal_paper_doi 10.1016/S0022-1139(00)85517-7
_journal_volume 23
_journal_year 1983
_chemical_formula_structural 'Na Ba (Cr2 F9)'
_chemical_formula_sum 'Ba Cr2 F9 Na'
_chemical_name_systematic 'Sodium barium nonafluorodichromate'
_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 91.14(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.38(2)
_cell_length_b 17.311(4)
_cell_length_c 5.398(1)
_cell_volume 689.5
_cod_database_code 1000203
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1000204.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000204.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_1000204
loop_
_publ_author_name
'Ferey, G'
'Leblanc, M'
'Kozak, A'
'Samouel, M'
'Pannetier, J'
_publ_section_title
;
Crystal structures of Na Ba Cr~2~ F~9~ and Na Ba Fe~2~ F~9~ Structural
correlations with other enneafluorides, particularly with K Pb Cr~2~
F~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 288
_journal_page_last 297
_journal_paper_doi 10.1016/0022-4596(85)90178-1
_journal_volume 56
_journal_year 1985
_chemical_formula_structural 'Na Ba Cr2 F9'
_chemical_formula_sum 'Ba Cr2 F9 Na'
_chemical_name_systematic 'Sodium barium dichromium(III) nonafluoride'
_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 91.14(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.318(2)
_cell_length_b 17.311(4)
_cell_length_c 5.398(1)
_cell_volume 683.7
_exptl_crystal_density_meas 4.2(3)
_refine_ls_R_factor_all 0.025
_cod_database_code 1000204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0198(30) -0.0035(25) -0.0110(28) 0.0309(33) -0.0049(27) 0.0324(33)
Ba1 0.0100(6) -0.0005(4) 0.0014(4) 0.0101(6) -0.0006(4) 0.0163(6)
Cr1 0.0088(13) 0.0003(10) -0.0006(10) 0.0063(12) 0.0008(10) 0.0108(14)
Cr2 0.0056(12) -0.0012(10) 0.0012(10) 0.0087(13) -0.0001(11) 0.0110(13)
F1 0.0235(44) -0.0043(35) -0.0033(38) 0.0131(44) -0.0023(35) 0.0098(45)
F2 0.0127(39) 0.0025(30) 0.0058(34) 0.0106(39) 0.0019(35) 0.0174(42)
F3 0.0150(41) -0.0007(31) 0.0100(37) 0.0124(35) -0.0023(36) 0.0312(48)
F4 0.0220(41) -0.0001(34) 0.0042(36) 0.0161(40) -0.0045(36) 0.0204(45)
F5 0.0106(39) -0.0067(32) 0.0015(33) 0.016(4) -0.0011(34) 0.0139(43)
F6 0.0238(43) -0.0037(33) 0.0061(34) 0.0126(41) 0.0078(34) 0.0112(43)
F7 0.008(8) -0.0029(30) 0.0019(31) 0.0088(33) -0.0024(35) 0.0210(37)
F8 0.0155(41) -0.0039(33) -0.0045(34) 0.0096(37) -0.0003(35) 0.0267(46)
F9 0.0139(40) 0.0001(32) -0.0008(31) 0.0161(38) -0.0037(34) 0.0101(37)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.3163(6) 0.0420(3) 0.7449(10) 1. 0 d
Ba1 Ba2+ 4 e 0.0697(1) 0.2844(1) 0.7314(2) 1. 0 d
Cr1 Cr3+ 4 e 0.4078(3) 0.6218(1) 0.2220(4) 1. 0 d
Cr2 Cr3+ 4 e 0.2725(2) 0.4200(1) 0.2672(4) 1. 0 d
F1 F1- 4 e 0.1314(8) 0.4181(4) -0.0225(11) 1. 0 d
F2 F1- 4 e 0.0042(8) 0.9229(3) 0.4188(12) 1. 0 d
F3 F1- 4 e 0.2823(8) 0.3135(4) 0.2885(13) 1. 0 d
F4 F1- 4 e 0.4352(9) 0.9179(4) 0.0420(12) 1. 0 d
F5 F1- 4 e 0.2721(8) 0.1645(3) 0.4837(12) 1. 0 d
F6 F1- 4 e 0.2016(8) 0.1624(4) 0.0017(12) 1. 0 d
F7 F1- 4 e 0.2412(8) 0.0308(3) 0.2492(13) 1. 0 d
F8 F1- 4 e 0.4422(8) 0.2917(3) 0.8096(13) 1. 0 d
F9 F1- 4 e 0.4085(8) 0.4299(3) 0.5768(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Cr3+ 3.000
F1- -1.000
|
1000205.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000205.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_1000205
loop_
_publ_author_name
'Ferey, G'
'Leblanc, M'
'Kozak, A'
'Samouel, M'
'Pannetier, J'
_publ_section_title
;
Crystal structures of Na Ba Cr~2~ F~9~ and Na Ba Fe~2~ F~9~ Structural
correlations with other enneafluorides, particularly with K Pb Cr~2~
F~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 288
_journal_page_last 297
_journal_paper_doi 10.1016/0022-4596(85)90178-1
_journal_volume 56
_journal_year 1985
_chemical_formula_structural 'Na Ba Fe2 F9'
_chemical_formula_sum 'Ba F9 Fe2 Na'
_chemical_name_systematic 'Sodium barium diferrous(III) nonafluoride'
_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 91.50(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.363(2)
_cell_length_b 17.527(4)
_cell_length_c 5.484(1)
_cell_volume 707.5
_exptl_crystal_density_meas 4.18(3)
_refine_ls_R_factor_all 0.037
_cod_database_code 1000205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0116(13) -0.0028(10) -0.0089(10) 0.0161(14) -0.0061(11) 0.0165(13)
Ba1 0.0093(3) -0.0008(2) -0.0019(2) 0.0048(3) -0.0008(2) 0.0135(3)
Fe1 0.0071(7) -0.0002(5) -0.0035(5) 0.0022(5) 0.0008(5) 0.0077(7)
Fe2 0.0069(7) .0000(3) -0.0013(3) 0.0030(5) .0000(3) 0.0093(7)
F1 0.0235(23) -0.0024(17) -0.0122(17) 0.0177(22) -0.0055(16) 0.0128(19)
F2 0.0124(20) 0.0007(14) 0.0037(15) 0.0054(18) 0.0013(16) 0.0153(19)
F3 0.0223(21) -0.0023(17) 0.0072(18) 0.0058(19) 0.0017(17) 0.0282(22)
F4 0.0143(21) -0.0003(16) 0.0051(15) 0.0166(21) -0.0028(16) 0.0157(19)
F5 0.0136(19) -0.0029(16) -0.0032(15) 0.0123(21) 0.0003(15) 0.0150(19)
F6 0.0231(21) 0.0010(16) 0.0029(15) 0.0091(20) 0.0058(14) 0.0091(18)
F7 0.0083(19) 0.0006(14) 0.0013(16) 0.0025(18) -0.0018(16) 0.0210(21)
F8 0.0168(24) -0.0026(15) -0.0055(18) 0.0110(23) 0.0038(16) 0.0190(21)
F9 0.0141(19) -0.0018(15) -0.0055(15) 0.0106(19) 0.0014(15) 0.0100(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
Na1 Na1+ 4 e 0.3102(4) 0.0408(2) 0.7490(5) 1. 0 d
Ba1 Ba2+ 4 e 0.0679(1) 0.2851(1) 0.7260(2) 1. 0 d
Fe1 Fe3+ 4 e 0.4080(2) 0.6238(1) 0.2238(2) 1. 0 d
Fe2 Fe3+ 4 e 0.2702(2) 0.4185(1) 0.2629(3) 1. 0 d
F1 F1- 4 e 0.1339(5) 0.4181(2) -0.0303(7) 1. 0 d
F2 F1- 4 e 0.0022(5) 0.9223(2) 0.4173(7) 1. 0 d
F3 F1- 4 e 0.2843(6) 0.3115(2) 0.2928(7) 1. 0 d
F4 F1- 4 e 0.4390(5) 0.9176(2) 0.0470(7) 1. 0 d
F5 F1- 4 e 0.2754(5) 0.1643(2) 0.4867(7) 1. 0 d
F6 F1- 4 e 0.2040(5) 0.1640(2) 0.0023(6) 1. 0 d
F7 F1- 4 e 0.2376(5) 0.0307(2) 0.2449(6) 1. 0 d
F8 F1- 4 e 0.4352(5) 0.2912(2) 0.8169(8) 1. 0 d
F9 F1- 4 e 0.4063(5) 0.4303(2) 0.5796(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000206.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000206.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_1000206
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'Pape, R'
_publ_section_title
;
Room-Temperature Structure of Ammonium Tetrafluorate(III), N H~4~ (Fe
F~4~)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 657
_journal_page_last 660
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'N H4 (Fe F4)'
_chemical_formula_sum 'F4 Fe H4 N'
_chemical_name_systematic 'Ammonium tetrafluoroferrate(III)'
_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 8
_cell_length_a 7.559(4)
_cell_length_b 7.575(4)
_cell_length_c 12.754(8)
_cell_volume 730.3
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H4 F4 Fe N'
_cod_database_code 1000206
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 0.0076(7) -0.0003(3) .0000(3) 0.0084(23) 0.0002(3) 0.0114(23)
Fe2 0.0066(7) -0.0001(3) -0.0001(3) 0.0044(48) 0.0002(2) 0.0108(22)
F1 0.0244(20) 0. 0.0089(24) 0.0076(19) 0. 0.0368(23)
F2 0.0085(11) 0.0090(14) 0.0004(13) 0.0200(12) -0.0036(1) 0.0350(15)
F3 0.0180(17) 0. 0.0060(21) 0.0065(19) 0. 0.0367(25)
F4 0.0269(15) -0.0056(15) -0.0049(17) 0.0296(17) -0.0010(1) 0.0171(19)
F5 0.0261(15) -0.0026(15) -0.0037(15) 0.0288(17) 0.0033(1) 0.0103(17)
N1 0.0350(38) 0. -0.0068(32) 0.0262(34) 0. 0.0157(36)
N2 0.0193(37) 0. -0.0017(33) 0.0249(34) 0. 0.0254(42)
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
Fe2 Fe3+ 4 b 0. 0. 0.5 1. 0 d
F1 F1- 4 c 0.0364(6) 0.25 -0.0309(4) 1. 0 d
F2 F1- 8 d 0.2501(3) 0.0047(4) 0.4695(3) 1. 0 d
F3 F1- 4 c 0.4492(6) 0.25 0.0187(3) 1. 0 d
F4 F1- 8 d 0.0484(5) 0.0352(5) 0.1418(3) 1. 0 d
F5 F1- 8 d 0.0360(4) 0.0331(5) 0.6438(3) 1. 0 d
N1 N3- 4 c 0.2880(9) 0.25 0.2562(7) 1. 0 d
N2 N3- 4 c 0.2747(7) 0.25 0.7594(6) 1. 0 d
H1 H1+ 32 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1000207.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000207.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_1000207
loop_
_publ_author_name
'Launay, J M'
'Bulou, A'
'Hewat, A W'
'Gibaud, A'
'Laval, J Y'
'Nouet, J'
_publ_section_title
;
Shear transformation in the layered compound K Al F~4~: low temperature
phase structure and transformation mechanism
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 771
_journal_page_last 782
_journal_paper_doi 10.1051/jphys:01985004605077100
_journal_volume 46
_journal_year 1985
_chemical_formula_structural 'K Al F4'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic
;
Potassium tetrafluoroaluminate - room temperature
;
_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 5.0449(3)
_cell_length_b 5.0449(3)
_cell_length_c 6.1592(4)
_cell_volume 156.8
_cod_database_code 1000207
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
Al1 0.5(2) 0. 0. 2.6(4) 0. 2.6(4)
K1 0.6(1) -1.3(3) 0. 0.6(1) 0. 5.6(4)
F1 4.6(1) -4.1(1) 0. 4.6(1) 0. 4.8(2)
F2 3.3(1) 0. 0. 3.3(1) 0. 1.9(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
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
K1 K1+ 2 c 0.5 0. 0.5 1. 0 d
F1 F1- 4 g 0.2826(5) 0.2174(5) 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.2828(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
K1+ 1.000
F1- -1.000
|
1000208.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000208.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_1000208
loop_
_publ_author_name
'Launay, J M'
'Bulou, A'
'Hewat, A W'
'Gibaud, A'
'Laval, J Y'
'Nouet, J'
_publ_section_title
;
Shear transformation in the layered compound K Al F~4~: low temperature
phase structure and transformation mechanism
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 771
_journal_page_last 782
_journal_paper_doi 10.1051/jphys:01985004605077100
_journal_volume 46
_journal_year 1985
_chemical_formula_structural 'K Al F4'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic
;
Potassium tetrafluoroaluminate - low temperature
;
_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 106.801(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3403(2)
_cell_length_b 7.2370(2)
_cell_length_c 6.4070(2)
_cell_volume 325.8
_cod_database_code 1000208
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_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
K1 0.9(1) 0. 0.32(4) .0(1) 0. 1.1(2)
K2 0.9(1) 0. 0.32(4) .0(1) 0. 1.1(2)
F1 0.38(6) 0. 0.42(3) 1.0(1) 0. 1.5(1)
F2 1.04(5) 0. 0.42(3) 0.28(6) 0. 1.5(1)
F3 1.04(5) 0. 0.42(3) 0.28(6) 0. 1.5(1)
F4 0.98(4) 0. 0.24 0.27(5) 0. 0.87(8)
F5 0.98(4) 0. 0.24 0.27(5) 0. 0.87(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
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 2 b 0.5 0. 0. 1. 0 d
K1 K1+ 2 e 0.131(2) 0.25 0.541(2) 1. 0 d
K2 K1+ 2 e 0.633(2) 0.25 0.544(2) 1. 0 d
F1 F1- 4 f 0.2581(8) -0.0205(3) 0.0077(9) 1. 0 d
F2 F1- 2 e 0.029(1) 0.25 0.051(1) 1. 0 d
F3 F1- 2 e 0.4874(8) 0.25 0.044(1) 1. 0 d
F4 F1- 4 f 0.0712(7) -0.0370(5) 0.2836(8) 1. 0 d
F5 F1- 4 f 0.5738(6) -0.0361(5) 0.2840(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
K1+ 1.000
F1- -1.000
|
1000209.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000209.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_1000209
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Ti2 F12'
_chemical_formula_sum 'F12 Li3 Na3 Ti2'
_chemical_name_systematic
;
Trisodium trilithium dititanium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.498(3)
_cell_length_b 12.498(3)
_cell_length_c 12.498(3)
_cell_volume 1952.2
_exptl_crystal_density_meas 2.88
_refine_ls_R_factor_all 0.072
_cod_database_code 1000209
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Ti1 Ti3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000210.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000210.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_1000210
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 V2 F12'
_chemical_formula_sum 'F12 Li3 Na3 V2'
_chemical_name_systematic
;
Trisodium trilithium divanadium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.409(3)
_cell_length_b 12.409(3)
_cell_length_c 12.409(3)
_cell_volume 1910.8
_exptl_crystal_density_meas 2.93
_refine_ls_R_factor_all 0.071
_cod_database_code 1000210
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
V1 V3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000211.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000211.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_1000211
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Cr2 F12'
_chemical_formula_sum 'Cr2 F12 Li3 Na3'
_chemical_name_systematic
;
Trisodium trilithium dichromium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.328(2)
_cell_length_b 12.328(2)
_cell_length_c 12.328(2)
_cell_volume 1873.6
_exptl_crystal_density_meas 2.99
_refine_ls_R_factor_all 0.066
_cod_database_code 1000211
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Cr1 Cr3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000212.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000212.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_1000212
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Fe2 F12'
_chemical_formula_sum 'F12 Fe2 Li3 Na3'
_chemical_name_systematic 'Trisodium trilithium diiron dodecafluoride'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.393(2)
_cell_length_b 12.393(2)
_cell_length_c 12.393(2)
_cell_volume 1903.4
_exptl_crystal_density_meas 2.99
_refine_ls_R_factor_all 0.096
_cod_database_code 1000212
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Fe1 Fe3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000213.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000213.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_1000213
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Co2 F12'
_chemical_formula_sum 'Co2 F12 Li3 Na3'
_chemical_name_systematic
;
Trisodium trilithium dicobalt dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.326(2)
_cell_length_b 12.326(2)
_cell_length_c 12.326(2)
_cell_volume 1872.7
_exptl_crystal_density_meas 3.19
_refine_ls_R_factor_all 0.0117
_cod_database_code 1000213
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Co1 Co3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000214.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000214.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_1000214
loop_
_publ_author_name
'Renaudin, J'
'Pannetier, J'
'de Kozak, A'
'Samouel, M'
'Ferey, G'
_publ_section_title
;
Complex copper(II) fluorides IV. Crystal structure of Ba~6~ Cu~11~
F~34~: First evidence of trinuclear edge-sharing units and defective
NaCl-type blocks in crystal chemistry of fluorides
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 164
_journal_page_last 171
_journal_paper_doi 10.1016/0022-4596(86)90227-6
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba6 Cu11 F34'
_chemical_formula_sum 'Ba6 Cu11 F34'
_chemical_name_systematic 'Barium copper(II) fluoride (6/11/34)'
_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 82.98(2)
_cell_angle_beta 73.88(2)
_cell_angle_gamma 70.42(2)
_cell_formula_units_Z 1
_cell_length_a 7.490(1)
_cell_length_b 10.031(2)
_cell_length_c 10.271(3)
_cell_volume 698.1
_exptl_crystal_density_meas 5.15
_refine_ls_R_factor_all 0.054
_cod_database_code 1000214
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 0.0137(2) -0.0030(2) -0.0033(2) 0.0105(2) -0.0037(2) 0.0108(2)
Ba2 0.0147(2) -0.0045(2) -0.0054(2) 0.0105(2) -0.0028(2) 0.0148(2)
Ba3 0.0169(2) -0.0034(2) -0.0025(2) 0.0116(2) -0.0065(2) 0.0110(2)
Cu1 0.0129(6) -0.0041(5) -0.0019(5) 0.0098(6) -0.0049(5) 0.0110(6)
Cu2 0.0108(4) -0.0010(3) -0.0043(3) 0.0077(4) -0.0033(3) 0.0136(5)
Cu3 0.0129(4) -0.0032(3) -0.0029(3) 0.0085(4) -0.0029(4) 0.0106(4)
Cu4 0.0119(4) -0.0041(3) -0.0044(3) 0.0097(5) -0.0030(3) 0.0123(5)
Cu5 0.0114(4) -0.0032(3) -0.0038(3) 0.0109(4) -0.0032(4) 0.0101(4)
Cu6 0.0123(4) -0.0031(3) -0.0035(3) 0.0077(4) -0.0032(3) 0.0120(4)
F1 0.0152(25) -0.0010(23) -0.0082(22) 0.0167(27) -0.0044(22) 0.0266(31)
F2 0.0159(24) -0.0056(20) -0.0052(20) 0.0155(26) -0.0038(20) 0.0186(26)
F3 0.0152(25) -0.0033(22) -0.0068(21) 0.0188(28) -0.0029(22) 0.0222(28)
F4 0.0160(25) -0.0048(21) -0.0060(21) 0.0157(26) -0.0004(21) 0.0181(27)
F5 0.0161(25) -0.0019(22) -0.0102(22) 0.0193(28) -0.0034(22) 0.0215(28)
F6 0.0184(25) -0.002(2) -0.0083(20) 0.0126(24) -0.0038(20) 0.0172(26)
F7 0.0241(9) -0.0131(23) -0.0033(23) 0.0227(30) -0.0075(25) 0.0188(27)
F8 0.0228(29) -0.0079(22) -0.0062(23) 0.0175(28) -0.0060(23) 0.0207(28)
F9 0.0308(33) -0.0118(23) -0.0089(24) 0.0249(31) -0.0067(26) 0.0156(27)
F10 0.0201(25) -0.0032(20) -0.0053(20) 0.0149(25) -0.0105(22) 0.018(3)
F11 0.0139(24) -0.0028(20) -0.0062(20) 0.0152(25) -0.0031(20) 0.018(3)
F12 0.0181(27) 0.0017(25) 0.0018(24) 0.019(3) -0.0116(24) 0.0304(34)
F13 0.0213(27) -0.0058(21) -0.0059(21) 0.0182(27) -0.0109(22) 0.0173(26)
F14 0.0183(25) -0.0027(18) -0.0033(19) 0.0145(24) -0.007(2) 0.0123(24)
F15 0.0140(24) -0.0079(21) -0.0036(20) 0.0169(26) -0.004(2) 0.0200(27)
F16 0.0154(24) -0.0001(20) -0.0064(20) 0.0160(25) -0.006(2) 0.0168(25)
F17 0.0222(26) -0.0043(20) -0.0047(20) 0.0147(25) -0.0104(21) 0.0162(25)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.7874(1) 0.3632(1) 0.6499(1) 1. 0 d
Ba2 Ba2+ 2 i 0.3609(1) 0.0930(1) 0.7181(1) 1. 0 d
Ba3 Ba2+ 2 i 0.3296(1) 0.3444(1) 0.0271(1) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 i 0.1840(2) 0.4838(1) 0.7064(1) 1. 0 d
Cu3 Cu2+ 2 i 0.2626(2) 0.2561(1) 0.3821(1) 1. 0 d
Cu4 Cu2+ 2 i 0.6989(2) 0.2547(1) 0.2799(1) 1. 0 d
Cu5 Cu2+ 2 i 0.8978(2) 0.2532(1) 0.9775(1) 1. 0 d
Cu6 Cu2+ 2 i 0.8120(2) 0.9905(1) 0.8176(1) 1. 0 d
F1 F1- 2 i 0.5758(9) 0.6435(7) 0.2627(7) 1. 0 d
F2 F1- 2 i 0.4391(8) 0.8858(6) 0.1070(6) 1. 0 d
F3 F1- 2 i 0.0763(9) 0.3959(7) 0.2953(6) 1. 0 d
F4 F1- 2 i 0.0547(8) 0.8774(6) 0.7003(6) 1. 0 d
F5 F1- 2 i 0.8515(9) 0.8519(6) 0.9922(6) 1. 0 d
F6 F1- 2 i 0.3268(9) 0.6168(6) 0.0764(6) 1. 0 d
F7 F1- 2 i 0.1889(10) 0.3891(7) 0.5208(6) 1. 0 d
F8 F1- 2 i 0.7176(9) 0.1489(7) 0.1345(6) 1. 0 d
F9 F1- 2 i 0.1243(10) 0.6011(7) 0.9009(6) 1. 0 d
F10 F1- 2 i 0.1052(9) 0.1394(6) 0.5363(6) 1. 0 d
F11 F1- 2 i 0.4562(8) 0.3812(6) 0.2511(6) 1. 0 d
F12 F1- 2 i 0.0678(9) 0.3487(7) 0.8013(7) 1. 0 d
F13 F1- 2 i 0.0591(9) 0.8723(7) 0.1673(6) 1. 0 d
F14 F1- 2 i 0.3214(8) 0.1357(6) 0.2312(5) 1. 0 d
F15 F1- 2 i 0.2426(8) 0.8972(6) 0.3827(6) 1. 0 d
F16 F1- 2 i 0.4987(8) 0.1410(6) 0.4304(6) 1. 0 d
F17 F1- 2 i 0.7025(9) 0.3807(6) 0.4035(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
F1- -1.000
|
1000215.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000215.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_1000215
loop_
_publ_author_name
'Renaudin, J'
'Calage, Y'
'Samouel, M'
'Kozak, A de'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Complex copper II fluorides. II.- Crystal structure, magnetic
properties and Moessbauer study of the partly disordered ferrimagnet
BaCuFeF~7~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 74
_journal_page_last 87
_journal_volume 22
_journal_year 1985
_chemical_formula_structural 'Ba Cu Fe F7'
_chemical_formula_sum 'Ba Cu F7 Fe'
_chemical_name_systematic 'Barium copper iron heptafluoride'
_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 118.53(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.695(2)
_cell_length_b 9.932(2)
_cell_length_c 5.654(1)
_cell_volume 527.7
_exptl_crystal_density_meas 4.9(4)
_refine_ls_R_factor_all 0.038
_cod_database_code 1000215
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 0.0135(3) 0. 0.0075(2) 0.0103(3) 0. 0.0165(3)
Cu1 0.0051(4) 0.0008(3) 0.0030(4) 0.0057(4) 0.0013(3) 0.0076(5)
Fe1 0.0051(4) 0.0008(3) 0.0030(4) 0.0057(4) 0.0013(3) 0.0076(5)
F1 0.0121(25) 0. 0.0080(24) 0.0112(25) 0. 0.023(3)
F2 0.0121(18) 0.0034(16) 0.0083(17) 0.0140(18) 0.0030(15) 0.0192(21)
F3 0.0202(21) 0.0053(17) 0.0107(18) 0.0240(24) 0.0074(17) 0.0194(22)
F4 0.0193(21) 0.0005(18) 0.0063(19) 0.0204(22) -0.0016(17) 0.0225(23)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0. 0.3174(1) 0.25 1. 0 d
Cu1 Cu2+ 8 f 0.3116(1) 0.3949(1) 0.1177(2) 0.5 0 d
Fe1 Fe3+ 8 f 0.3116(1) 0.3949(1) 0.1177(2) 0.5 0 d
F1 F1- 4 e 0. 0.8141(6) 0.25 1. 0 d
F2 F1- 8 f 0.1303(4) 0.4577(4) 0.0145(8) 1. 0 d
F3 F1- 8 f 0.2501(5) 0.2148(4) 0.2222(9) 1. 0 d
F4 F1- 8 f 0.3718(4) 0.5555(5) 0.9998(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000216.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000216.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_1000216
loop_
_publ_author_name
'Renaudin, J'
'Calage, Y'
'Samouel, M'
'Kozak, A de'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Complex copper II fluorides. II.- Crystal structure, magnetic
properties and Moessbauer study of the partly disordered ferrimagnet
BaCuFeF~7~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 74
_journal_page_last 87
_journal_volume 22
_journal_year 1985
_chemical_formula_structural 'Ba Cu Fe F7'
_chemical_formula_sum 'Ba Cu F7 Fe'
_chemical_name_systematic 'Barium copper iron fluoride'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 118.53(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.695(2)
_cell_length_b 9.932(2)
_cell_length_c 5.654(1)
_cell_volume 527.7
_exptl_crystal_density_meas 4.9(4)
_refine_ls_R_factor_all 0.0203
_cod_database_code 1000216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0128(2) -0.0016(7) 0.0070(1) 0.0100(2) 0.0097(6) 0.0157(2)
Fe1 0.0045(12) 0.0045(10) -0.0007(10) 0.0090(12) 0.0013(9) 0.0052(12)
Cu1 0.0128(13) -0.0028(10) 0.0106(10) 0.0093(11) 0.0010(8) 0.0180(13)
F1 0.0095(17) -0.0147(26) 0.0084(14) 0.0120(14) -0.0085(26) 0.0252(17)
F2 0.0132(20) -0.0067(21) 0.0039(20) 0.0202(24) -0.0017(22) 0.0119(23)
F3 0.008 0.0104(20) 0.0060(18) 0.0086(21) 0.0076(19) 0.0147(24)
F4 0.0147(24) 0.0123(22) 0.0078(21) 0.0248(25) 0.0066(22) 0.0154(24)
F5 0.0196(25) -0.0038(22) 0.0082(22) 0.0197(24) 0.0051(22) 0.0184(25)
F6 0.0135(24) 0.0031(22) 0.0008(21) 0.0193(24) -0.0051(21) 0.0176(24)
F7 0.0160(24) 0.0003(22) 0.0094(19) 0.0237(25) 0.0032(22) 0.0192(24)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0.3174(1) 0.25 1. 0 d
Fe1 Fe3+ 4 a 0.3103(4) 0.3938(4) 0.1176(7) 1. 0 d
Cu1 Cu2+ 4 a 0.6871(4) 0.6041(3) 0.8812(7) 1. 0 d
F1 F1- 4 a 0.4953(15) 0.3150(4) 0.2544(26) 1. 0 d
F2 F1- 4 a 0.1340(11) 0.4585(11) 0.0336(17) 1. 0 d
F3 F1- 4 a 0.8745(11) 0.5443(10) 0.0037(16) 1. 0 d
F4 F1- 4 a 0.2549(10) 0.2180(12) 0.2368(17) 1. 0 d
F5 F1- 4 a 0.7551(11) 0.7861(12) 0.7915(18) 1. 0 d
F6 F1- 4 a 0.3681(12) 0.5525(13) 0.0088(19) 1. 0 d
F7 F1- 4 a 0.6235(13) 0.4415(13) 0.0090(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Cu2+ 2.000
F1- -1.000
|
1000217.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000217.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_1000217
loop_
_publ_author_name
'Renaudin, J'
'Samouel, M'
'Leblanc, M'
'Kozak, A de'
'Ferey, G'
_publ_section_title 'Crystal structure of Ba~6~Zn~7~F~26~'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 103
_journal_page_last 110
_journal_paper_doi 10.1016/0022-4596(85)90356-1
_journal_volume 59
_journal_year 1985
_chemical_formula_structural 'Ba6 Zn7 F26'
_chemical_formula_sum 'Ba6 F26 Zn7'
_chemical_name_systematic 'Hexabarium heptazinc 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 128.88(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 19.46(1)
_cell_length_b 5.956(2)
_cell_length_c 12.243(5)
_cell_volume 1104.6
_refine_ls_R_factor_all 0.046
_cod_database_code 1000217
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 0.0135(4) 0. 0.0084(3) 0.0094(3) 0. 0.0113(3)
Ba2 0.0127(4) 0. 0.0084(3) 0.0166(4) 0. 0.0115(3)
Ba3 0.0127(4) 0. 0.0086(3) 0.0115(3) 0. 0.0137(3)
Zn1 0.0086(10) 0. 0.0044(8) 0.0055(8) 0. 0.0069(8)
Zn2 0.0102(7) 0. 0.0075(6) 0.0076(6) 0. 0.0118(6)
Zn3 0.0140(8) 0. 0.0087(7) 0.0098(6) 0. 0.0112(6)
Zn4 0.0142(7) 0. 0.0076(6) 0.0070(6) 0. 0.0099(6)
F1 0.0183(28) 0.0027(20) 0.0113(24) 0.0104(24) -0.0012(22) 0.0152(25)
F2 0.0171(31) -0.0028(20) 0.0113(27) 0.0113(25) -0.0006(21) 0.0175(28)
F3 0.0246(33) 0.0005(20) 0.0123(27) 0.0112(25) -0.0010(24) 0.0147(26)
F4 0.0564(67) -0.0078(35) 0.0106(42) 0.0569(62) 0.0348(52) 0.0181(35)
F5 0.0103(39) 0. 0.0087(37) 0.0086(34) 0. 0.0236(43)
F6 0.0173(52) 0. 0.0144(47) 0.0701(87) 0. 0.0240(51)
F7 0.0115(44) 0. 0.0086(38) 0.0446(61) 0. 0.0167(41)
F8 0.0129(42) 0. 0.0073(37) 0.0085(35) 0. 0.0199(41)
F9 0.0114(47) 0. 0.0010(42) 0.0372(61) 0. 0.0247(51)
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 i 0.1475(1) 0. 0.1522(1) 1. 0 d
Ba2 Ba2+ 4 i 0.1433(1) 0.5 0.4043(1) 1. 0 d
Ba3 Ba2+ 4 i 0.3437(1) 0. 0.1054(1) 1. 0 d
Zn1 Zn2+ 2 b 0. 0.5 0. 1. 0 d
Zn2 Zn2+ 4 i 0.2786(1) 0.5 0.2879(2) 1. 0 d
Zn3 Zn2+ 4 i 0.4877(1) 0.5 0.2215(2) 1. 0 d
Zn4 Zn2+ 4 h 0.5 0.2445(3) 0.5 1. 0 d
F1 F1- 8 j 0.2586(4) 0.264(1) 0.3809(6) 1. 0 d
F2 F1- 8 j 0.2546(4) 0.2697(10) 0.1486(6) 1. 0 d
F3 F1- 8 j 0.4910(5) 0.2349(10) 0.3254(6) 1. 0 d
F4 F1- 8 j 0.4818(7) 0.2489(16) 0.0923(8) 1. 0 d
F5 F1- 4 i 0.4102(6) 0. 0.420(1) 1. 0 d
F6 F1- 4 i 0.6153(8) 0.5 0.3278(12) 1. 0 d
F7 F1- 4 i 0.3599(7) 0.5 0.0809(10) 1. 0 d
F8 F1- 4 i 0.4128(6) 0.5 0.4204(9) 1. 0 d
F9 F1- 4 i 0.1290(7) 0.5 0.1563(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
|
1000218.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000218.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_1000218
loop_
_publ_author_name
'Courant, E'
'Fourquet, J L'
'De Pape, R'
_publ_section_title
;
The crystal structure of Hg~2~ Fe F~5~ (O H)~2~ (H~2~O)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 343
_journal_page_last 346
_journal_paper_doi 10.1016/0022-4596(85)90285-3
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Hg2 Fe F5 (O H)2 (H2 O)'
_chemical_formula_sum 'F5 Fe H4 Hg2 O3'
_chemical_name_systematic
;
Dimercury iron pentafluoride dihydroxide hydrate
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.505(1)
_cell_length_b 11.823(3)
_cell_length_c 3.941(2)
_cell_volume 349.7
_refine_ls_R_factor_all 0.0621
_cod_original_formula_sum 'H4 F5 Fe Hg2 O3'
_cod_database_code 1000218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,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
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
Hg1 0.0059(4) -0.0005(1) 0. 0.0130(5) 0. 0.0133(4)
Fe1 0.0001(11) 0. 0. 0.0053(12) 0. 0.0051(11)
F1 0.0355(82) 0. 0. 0.0359(76) 0. 0.0071(53)
F2 0.0260(41) -0.023(3) 0. 0.0313(39) 0. 0.0211(37)
O1 0.0127(49) 0. 0. 0.0138(44) 0. 0.0335(66)
O2 0.0262(165) 0. 0. 0.0087(107) 0. 0.1110(387)
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 f 0.25 0.25 0.5 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 2 d 0. 0. 0.5 1. 0 d
F2 F1- 8 p 0.1784(10) 0.1137(6) 0. 1. 0 d
O1 O2- 4 j 0. 0.3228(8) 0.5 1. 1 d
O2 O2- 4 i 0. 0.4729(24) 0. 0.5 2 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000219.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000219.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_1000219
loop_
_publ_author_name
'De Kozak, A'
'Samouel, M'
'Leblanc, M'
'Ferey, G'
'Pannetier, J'
_publ_section_title
;
Magnetic structure of the canted 1D-antiferromagnet Na Ba Fe~2~ F~9~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 887
_journal_page_last 890
_journal_paper_doi 10.1016/0038-1098(85)90200-5
_journal_volume 55
_journal_year 1985
_chemical_formula_structural 'Na Ba Fe2 F9'
_chemical_formula_sum 'Ba F9 Fe2 Na'
_chemical_name_systematic 'Sodium barium iron(III) nonafluoride'
_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 91.840(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3236(3)
_cell_length_b 17.4525(7)
_cell_length_c 5.4586(2)
_cell_volume 697.3
_refine_ls_R_factor_all 0.093
_cod_database_code 1000219
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
Fe1 Fe3+ 4 e 0.4092(6) 0.6249(3) 0.2309(8) 1. 0 d
Fe2 Fe3+ 4 e 0.2698(6) 0.4196(3) 0.2620(9) 1. 0 d
Na1 Na1+ 4 e 0.3011(15) 0.0377(6) 0.7557(22) 1. 0 d
Ba1 Ba2+ 4 e 0.0602(11) 0.2856(5) 0.7331(16) 1. 0 d
F1 F1- 4 e 0.1383(10) 0.4196(5) -0.0429(14) 1. 0 d
F2 F1- 4 e -0.0005(9) 0.9226(5) 0.4164(14) 1. 0 d
F3 F1- 4 e 0.2811(10) 0.3111(4) 0.2956(14) 1. 0 d
F4 F1- 4 e 0.4423(10) 0.9193(5) 0.0423(13) 1. 0 d
F5 F1- 4 e 0.2773(10) 0.1651(5) 0.4881(14) 1. 0 d
F6 F1- 4 e 0.2086(9) 0.1648(5) -0.0060(15) 1. 0 d
F7 F1- 4 e 0.2401(12) 0.0310(4) 0.2455(16) 1. 0 d
F8 F1- 4 e 0.4333(10) 0.2914(5) 0.8135(16) 1. 0 d
F9 F1- 4 e 0.400(1) 0.4317(5) 0.5777(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Na1+ 1.000
Ba2+ 2.000
F1- -1.000
|
1000220.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000220.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_1000220
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'Kozak, A de'
'Samouel, M'
_publ_section_title
;
Fluorures complexes de cuivre(II). VI. Structure cristalline de Ba~7~
Cu Fe~6~ F~34~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 295
_journal_page_last 304
_journal_volume 24
_journal_year 1987
_chemical_formula_structural 'Ba7 Cu Fe6 F34'
_chemical_formula_sum 'Ba7 Cu F34 Fe6'
_chemical_name_systematic 'Barium copper(II) iron 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 101.47(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.982(3)
_cell_length_b 11.372(2)
_cell_length_c 7.663(1)
_cell_volume 1450.3
_refine_ls_R_factor_all 0.059
_cod_database_code 1000220
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 0.0125(4) 0. 0.0021(3) 0.0098(3) 0. 0.0121(4)
Ba2 0.0168(3) 0. 0.0038(2) 0.0114(3) 0. 0.0139(3)
Ba3 0.0148(2) -0.0001(1) 0.0032(1) 0.0165(2) -0.0020(2) 0.0120(2)
Cu1 0.0175(8) 0. 0.0071(6) 0.0112(8) 0. 0.0108(7)
Fe1 0.0153(6) 0. 0.0028(5) 0.0100(7) 0. 0.0069(6)
Fe2 0.0139(4) -0.0006(3) 0.0031(3) 0.0105(5) 0.0002(3) 0.0091(4)
F1 0.0255(24) -0.0020(18) 0.0042(17) 0.0137(21) -0.0055(17) 0.0145(21)
F2 0.0180(22) 0.0001(18) 0.0024(16) 0.0194(25) 0.0127(20) 0.0218(24)
F3 0.0124(21) -0.0020(19) 0.011(2) 0.0236(26) -0.0014(23) 0.0323(29)
F4 0.013(2) 0.0001(18) 0.0061(19) 0.0260(27) 0.0036(20) 0.0221(25)
F5 0.0490(37) 0.0128(24) 0.0156(25) 0.0175(25) 0.010(2) 0.0183(24)
F6 0.0246(26) 0.0045(24) 0.0005(22) 0.0296(31) -0.0217(26) 0.0303(29)
F7 0.0301(27) -0.0114(22) -0.0009(20) 0.0197(25) 0.0022(20) 0.0181(23)
F8 0.0220(33) 0. -0.0034(26) 0.0236(37) 0. 0.0135(31)
F9 0.0246(38) 0. -0.0041(26) 0.0433(54) 0. 0.0086(29)
F10 0.0222(32) 0. 0.0103(25) 0.0159(31) 0. 0.0143(29)
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 0.2639(1) 0. 0.1287(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1411(1) 0.2999(1) 0.3003(1) 1. 0 d
Cu1 Cu2+ 2 d 0. 0.5 0.5 1. 0 d
Fe1 Fe3+ 4 i 0.1726(1) 0. 0.5416(2) 1. 0 d
Fe2 Fe3+ 8 j 0.1093(1) 0.2433(1) 0.8003(1) 1. 0 d
F1 F1- 8 j 0.3806(3) 0.1331(5) 0.0302(7) 1. 0 d
F2 F1- 8 j 0.1340(3) 0.1315(5) 0.9940(7) 1. 0 d
F3 F1- 8 j 0.2793(3) 0.2394(5) 0.1964(8) 1. 0 d
F4 F1- 8 j 0.0003(3) 0.2076(5) 0.7993(8) 1. 0 d
F5 F1- 8 j 0.4159(4) 0.1393(5) 0.3854(8) 1. 0 d
F6 F1- 8 j 0.1079(4) 0.1205(6) 0.6175(9) 1. 0 d
F7 F1- 8 j 0.2362(4) 0.1180(5) 0.4549(7) 1. 0 d
F8 F1- 4 i 0.2531(5) 0. 0.7614(10) 1. 0 d
F9 F1- 4 i 0.1104(5) 0. 0.3031(10) 1. 0 d
F10 F1- 4 i 0.4396(5) 0. 0.6752(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000221.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000221.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_1000221
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F~4~: 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 aluminium tetrafluoride - phase I'
_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 3.6587
_cell_length_b 3.6587
_cell_length_c 6.4378
_cell_volume 86.2
_refine_ls_R_factor_all 0.0272
_cod_database_code 1000221
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
Tl1 4.30(4) 0. 0. 4.3 0. 6.86(7)
Al1 0.94(6) 0. 0. 0.94 0. 2.0(1)
F1 0.89(4) 0. 0. 3.54(5) 0. 6.23(6)
F2 4.31(4) 0. 0. 4.31 0. 2.12(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+ 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. 0.2728(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000222.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000222.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_1000222
loop_
_publ_author_name
'Bulou, A'
'Nouet, J'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F~4~: 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 aluminium tetrafluoride - phase I'
_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 3.6492
_cell_length_b 3.6492
_cell_length_c 6.4137
_cell_volume 85.4
_refine_ls_R_factor_all 0.0272
_cod_database_code 1000222
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
Tl1 3.46(4) 0. 0. 3.46 0. 5.29(7)
Al1 0.73(6) 0. 0. 0.73 0. 1.9(1)
F1 0.60(4) 0. 0. 3.58(6) 0. 5.18(6)
F2 3.56(4) 0. 0. 3.56 0. 1.61(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+ 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. 0.2737(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000223.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000223.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_1000223
loop_
_publ_author_name
'Courant, E'
'Fourquet, J L'
'de Pape, R'
_publ_section_title
;
The Crystal Structure of Hg~2~FeF~5~(OH)~2~ H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 343
_journal_page_last 346
_journal_paper_doi 10.1016/0022-4596(85)90285-3
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Hg2 Fe F5 (O H)2 (H2 O)'
_chemical_formula_sum 'F5 Fe H4 Hg2 O3'
_chemical_name_systematic
;
Dimercury iron pentafluoro dihydroxide water
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.505(1)
_cell_length_b 11.823(3)
_cell_length_c 3.941(2)
_cell_volume 349.7
_refine_ls_R_factor_all 0.0621
_cod_original_formula_sum 'H4 F5 Fe Hg2 O3'
_cod_database_code 1000223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,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
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
Hg1 0.0059(4) -0.0005(1) 0. 0.0130(5) 0. 0.0133(4)
Fe1 0.0001(11) 0. 0. 0.0053(12) 0. 0.0051(11)
F1 0.0355(82) 0. 0. 0.0359(76) 0. 0.0071(53)
F2 0.0260(41) -0.023(3) 0. 0.0313(39) 0. 0.0211(37)
O1 0.0127(49) 0. 0. 0.0138(44) 0. 0.0335(66)
O2 0.0262(165) 0. 0. 0.0087(107) 0. 0.1110(387)
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 f 0.25 0.25 0.5 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 2 d 0. 0. 0.5 1. 0 d
F2 F1- 8 p 0.1784(10) 0.1137(6) 0. 1. 0 d
O1 O2- 4 j 0. 0.3228(8) 0.5 1. 0 d
O2 O2- 4 i 0. 0.4729(24) 0. 0.5 0 d
H1 H1+ 4 ? -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1000218
|
1000224.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000224.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_1000224
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'de Pape, R'
'Pannetier, J'
_publ_section_title
;
Nuclear and magnetic structures of N D~4~ Mn Fe F~6~ at 4.2 K.
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 165
_journal_page_last 169
_journal_paper_doi 10.1016/0038-1098(86)90835-5
_journal_volume 58
_journal_year 1986
_chemical_formula_structural '(N D4) Mn Fe F6'
_chemical_formula_sum 'D4 F6 Fe Mn N'
_chemical_name_systematic
;
Ammonium manganese ferrate hexafluoride * - deuterated
;
_space_group_IT_number 30
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 30
_symmetry_space_group_name_Hall 'P 2 -2bc'
_symmetry_space_group_name_H-M 'P n c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.5276(4)
_cell_length_b 7.7970(2)
_cell_length_c 12.8156(4)
_cell_volume 1052.0
_refine_ls_R_factor_all 0.072
_cod_database_code 1000224
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
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 0.322(1) 0.247(2) 0.1 1. 0 d
Fe2 Fe3+ 4 c 0.828(1) 0.252(1) 0.379(1) 1. 0 d
Mn1 Mn2+ 4 c 0.312(2) 0.747(4) 0.109(2) 1. 0 d
Mn2 Mn2+ 4 c 0.824(2) 0.753(4) 0.388(1) 1. 0 d
F1 F1- 4 c 0.497(1) 0.209(2) 0.168(1) 1. 0 d
F2 F1- 4 c 0.361(2) 0.265(2) 0.449(1) 1. 0 d
F3 F1- 4 c 0.863(1) 0.219(2) 0.522(1) 1. 0 d
F4 F1- 4 c 0.771(2) 0.306(2) 0.248(2) 1. 0 d
F5 F1- 4 c 0.285(2) 0.014(2) 0.123(2) 1. 0 d
F6 F1- 4 c 0.779(2) 0.001(2) 0.368(2) 1. 0 d
F7 F1- 4 c 0.992(1) 0.216(2) 0.338(2) 1. 0 d
F8 F1- 4 c 0.358(1) 0.740(3) 0.443(2) 1. 0 d
F9 F1- 4 c 0.842(1) 0.796(2) 0.555(2) 1. 0 d
F10 F1- 4 c 0.736(2) 0.714(2) 0.242(1) 1. 0 d
F11 F1- 4 c 0.354(2) 0.482(2) 0.091(2) 1. 0 d
F12 F1- 4 c 0.862(2) 0.508(2) 0.397(2) 1. 0 d
N1 N3- 2 b 0.5 0. 0.361(2) 1. 0 d
N2 N3- 2 b 0.5 0. 0.814(2) 1. 0 d
N3 N3- 2 a 0. 0. 0.135(2) 1. 0 d
N4 N3- 2 a 0. 0. 0.667(2) 1. 0 d
D1 D1+ 4 c 0.536(2) 0.061(6) 0.397(2) 1. 0 d
D2 D1+ 4 c 0.517(3) 0.958(5) 0.277(2) 1. 0 d
D3 D1+ 4 c 0.550(2) 0.076(3) 0.859(2) 1. 0 d
D4 D1+ 4 c 0.407(2) 0.049(4) 0.807(3) 1. 0 d
D5 D1+ 4 c 0.074(2) 0.065(2) 0.108(2) 1. 0 d
D6 D1+ 4 c 0.940(3) 0.066(5) 0.151(3) 1. 0 d
D7 D1+ 4 c 0.047(2) 0.069(3) 0.615(2) 1. 0 d
D8 D1+ 4 c 0.943(2) 0.075(2) 0.723(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn2+ 2.000
F1- -1.000
N3- -3.000
D1+ 1.000
|
1000225.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000225.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_1000225
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'de Pape, R'
'Pannetier, J'
_publ_section_title
;
Nuclear and magnetic structures of N D~4~ Mn Fe F~6~ at 4.2 K.
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 169
_journal_page_last 369
_journal_volume 165
_journal_year 1986
_chemical_formula_structural '(N D4) Mn Fe F6'
_chemical_formula_sum 'D4 F6 Fe Mn N'
_chemical_name_systematic
;
Ammonium manganese ferrate hexafluoride - deuterated
;
_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 7.7947(3)
_cell_length_b 12.8133(5)
_cell_length_c 10.5244(4)
_cell_volume 1051.1
_refine_ls_R_factor_all 0.083
_cod_database_code 1000225
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_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+ 8 d 0.2501(8) -0.1403(2) 0.0735(3) 1. 0 d
Mn1 Mn2+ 8 d 0.7468(17) -0.1415(5) 0.0703(6) 1. 0 d
F1 F1- 8 d 0.2111(8) -0.0881(5) 0.2467(5) 1. 0 d
F2 F1- 8 d 0.2817(10) 0.2152(5) 0.1142(6) 1. 0 d
F3 F1- 8 d 0.2986(8) 0.0022(5) 0.5148(6) 1. 0 d
F4 F1- 8 d 0.0090(8) -0.1214(5) 0.0327(6) 1. 0 d
F5 F1- 8 d 0.7152(9) 0.1925(4) 0.0989(6) 1. 0 d
F6 F1- 8 d 0.4948(9) -0.1544(5) 0.1101(6) 1. 0 d
N1 N3- 4 c 0.5 0.3830(6) 0.75 1. 0 d
N2 N3- 4 c 0.5 0.9212(6) 0.75 1. 0 d
D1 D1+ 4 c 0. 0.0431(11) 0.25 1. 0 d
D2 D1+ 8 d 0.1152(24) 0.1427(6) 0.2416(8) 0.5 0 d
D3 D1+ 8 d -0.0667(12) 0.1427(6) 0.1705(10) 0.5 0 d
D4 D1+ 8 d 0.0667(12) 0.1427(6) 0.1705(10) 0.5 0 d
D5 D1+ 8 d 0.5802(11) 0.8790(6) 0.6960(8) 1. 0 d
D6 D1+ 8 d 0.5650(11) 0.9644(6) 0.8138(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn2+ 2.000
F1- -1.000
N3- -3.000
D1+ 1.000
|
1000226.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000226.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_1000226
loop_
_publ_author_name
'Renaudin, J'
'Samouel, M'
'Leblanc, M'
'Kozak, A de'
'Ferey, G'
_publ_section_title 'Crystal structure of Ba~6~ Zn~7~ F~26~'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 103
_journal_page_last 110
_journal_paper_doi 10.1016/0022-4596(85)90356-1
_journal_volume 59
_journal_year 1985
_chemical_formula_structural 'Ba6 Zn7 F26'
_chemical_formula_sum 'Ba6 F26 Zn7'
_chemical_name_systematic
;
Barium zinc fluoride (6/7/26) - prepared under pressure of 205 Mpa and
at 673 K
;
_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 128.88(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 19.46(1)
_cell_length_b 5.956(2)
_cell_length_c 12.243(5)
_cell_volume 1104.6
_exptl_crystal_density_meas 5.23(11)
_exptl_crystal_thermal_history
'prepared under pressure of 205 Mpa and at 673 K'
_refine_ls_R_factor_all 0.046
_cod_database_code 1000226
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 0.0135(4) 0. 0.0084(3) 0.0094(3) 0. 0.0113(3)
Ba2 0.0127(4) 0. 0.0084(3) 0.0166(4) 0. 0.0115(3)
Ba3 0.0127(4) 0. 0.0086(3) 0.0115(3) 0. 0.0137(3)
Zn1 0.0086(10) 0. 0.0044(8) 0.0055(8) 0. 0.0069(8)
Zn2 0.0102(7) 0. 0.0075(6) 0.0076(6) 0. 0.0118(6)
Zn3 0.0140(8) 0. 0.0087(7) 0.0098(6) 0. 0.0112(6)
Zn4 0.0142(7) 0. 0.0076(6) 0.0070(6) 0. 0.0099(6)
F1 0.0183(28) -0.0012(22) 0.0113(24) 0.0104(24) 0.0027(20) 0.0152(25)
F2 0.0171(31) -0.0006(21) 0.0113(27) 0.0113(25) -0.0028(20) 0.0175(28)
F3 0.0246(33) -0.0010(24) 0.0123(27) 0.0112(25) 0.0005(20) 0.0147(26)
F4 0.0564(67) 0.0348(52) 0.0106(42) 0.0569(62) -0.0078(35) 0.0181(35)
F5 0.0103(39) 0. 0.0087(37) 0.0086(34) 0. 0.0236(43)
F6 0.0173(52) 0. 0.0144(47) 0.0701(87) 0. 0.0240(51)
F7 0.0115(44) 0. 0.0086(38) 0.0446(61) 0. 0.0167(41)
F8 0.0129(42) 0. 0.0073(37) 0.0085(35) 0. 0.0199(41)
F9 0.0114(47) 0. 0.0010(42) 0.0372(61) 0. 0.0247(51)
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 i 0.1475(1) 0. 0.1522(1) 1. 0 d
Ba2 Ba2+ 4 i 0.1433(1) 0.5 0.4043(1) 1. 0 d
Ba3 Ba2+ 4 i 0.3437(1) 0. 0.1054(1) 1. 0 d
Zn1 Zn2+ 2 b 0. 0.5 0. 1. 0 d
Zn2 Zn2+ 4 i 0.2786(1) 0.5 0.2879(2) 1. 0 d
Zn3 Zn2+ 4 i 0.4877(1) 0.5 0.2215(2) 1. 0 d
Zn4 Zn2+ 4 h 0.5 0.2445(3) 0.5 1. 0 d
F1 F1- 8 j 0.2586(4) 0.264(1) 0.3809(6) 1. 0 d
F2 F1- 8 j 0.2546(4) 0.2697(10) 0.1486(6) 1. 0 d
F3 F1- 8 j 0.4910(5) 0.2349(10) 0.3254(6) 1. 0 d
F4 F1- 8 j 0.4818(7) 0.2489(16) 0.0923(8) 1. 0 d
F5 F1- 4 i 0.4102(6) 0. 0.420(1) 1. 0 d
F6 F1- 4 i 0.6153(8) 0.5 0.3278(12) 1. 0 d
F7 F1- 4 i 0.3599(7) 0.5 0.0809(10) 1. 0 d
F8 F1- 4 i 0.4128(6) 0.5 0.4204(9) 1. 0 d
F9 F1- 4 i 0.1290(7) 0.5 0.1563(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
F1- -1.000
_cod_duplicate_entry 1000217
|
1000227.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000227.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_1000227
loop_
_publ_author_name
'Laligant, Y'
'Pannetier, J'
'Leblanc, M'
'Labbe, P'
'Heger, G'
'Ferey, G'
_publ_section_title
;
Crystal structure refinement of the inverse weberite Mn Fe F~5~ (H~2~
O)~2~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 1
_journal_page_last 10
_journal_volume 181
_journal_year 1987
_chemical_formula_structural 'Mn Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 Mn O2'
_chemical_name_systematic 'Manganese iron pentafluoride bis(hydrate)'
_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 7.5635(2)
_cell_length_b 10.901(1)
_cell_length_c 6.7319(2)
_cell_volume 555.0
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'H4 F5 Fe Mn O2'
_cod_database_code 1000227
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
Mn1 0.0105(1) 0. 0. 0.0115(1) -0.0033(1) 0.0152(1)
Fe1 0.0073(2) 0. -0.0008(1) 0.0075(1) 0. 0.0113(1)
F1 0.0167(2) 0.0043(2) 0.0021(2) 0.0175(2) 0.0088(2) 0.0229(3)
F2 0.0076(4) 0. 0. 0.0210(5) 0. 0.0215(5)
O1 0.0220(5) 0. 0. 0.0443(8) 0.0075(5) 0.0177(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 4 c 0.25 0.25 0.25 1. 0 d
F1 F1- 16 j 0.2924(1) 0.1252(1) 0.4444(1) 1. 0 d
F2 F1- 4 e 0. 0.25 0.3237(2) 1. 0 d
O1 O2- 8 h 0.5 0.5711(1) 0.2000(2) 1. 0 d
H1 H1+ 16 j 0.080(2) 0.096(1) 0.650(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000228.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000228.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_1000228
loop_
_publ_author_name
'De Pape, R'
'Ferey, G'
_publ_section_title
;
A new form of Fe F~3~ with the pyrochlore structure: Soft chemistry,
crystal structure, thermal transitions and structural correlations with
the other forms of Fe F~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 971
_journal_page_last 978
_journal_paper_doi 10.1016/0025-5408(86)90134-0
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'Fe F3'
_chemical_formula_sum 'F3 Fe'
_chemical_name_systematic 'Iron trifluoride'
_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 10.325(2)
_cell_length_b 10.325(2)
_cell_length_c 10.325(2)
_cell_volume 1100.7
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000228
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
Fe1 Fe3+ 16 c 0. 0. 0. 1. 0 d
F1 F1- 48 f 0.3104(5) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
F1- -1.000
|
1000229.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000229.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_1000229
loop_
_publ_author_name
'Ouili, Z'
'Leblanc, A'
'Colombet, P'
_publ_section_title
;
Crystal structure of a new Lamellar compound Ag~.5~ In~.5~ P S~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 86
_journal_page_last 94
_journal_paper_doi 10.1016/0022-4596(87)90223-4
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'Ag.5 In.5 P S3'
_chemical_formula_sum 'Ag0.5 In0.5 P S3'
_chemical_name_systematic
;
Silver indium phosphorus sulfide (.5/.5/1/3)
;
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 6.182(2)
_cell_length_b 6.182(2)
_cell_length_c 12.957(2)
_cell_volume 428.8
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ag.5 In.5 P S3'
_cod_database_code 1000229
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-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
Ag1 0.0214(2) 0.0107 0. 0.0214 0. 0.111(1)
In1 0.0101(1) 0.005 0. 0.0101 0. 0.0238(3)
P1 0.0087(3) 0.00435 0. 0.0087 0. 0.0146(7)
S1 0.0188(3) 0.0084(2) 0.0032(3) 0.0119(2) -0.0006(3) 0.0205(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
Ag1 Ag1+ 2 d 0.6667 0.3333 0.25 1. 0 d
In1 In3+ 2 a 0. 0. 0.25 1. 0 d
P1 P4+ 4 f 0.3333 0.6667 0.1641(1) 1. 0 d
S1 S2- 12 i 0.3145(1) 0.3428(1) 0.11973(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
In3+ 3.000
P4+ 4.000
S2- -2.000
|
1000230.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000230.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_1000230
loop_
_publ_author_name
'Laligant, Y'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration. VI. Crystal and magnetic structures of
the inverse Weberites Zn Fe F~5~ (H~2~ O)~2~ and Mn Fe F~5~ (H~2~ O)~2~
at 1.5K from powder neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 242
_journal_page_last 250
_journal_paper_doi 10.1016/0022-4596(87)90193-9
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'Mn Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 Mn O2'
_chemical_name_systematic 'Manganese iron(III) fluoride dihydrate'
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I 2 -2'
_symmetry_space_group_name_H-M 'I m m 2'
_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 0.0374
_cod_original_formula_sum 'H4 F5 Fe Mn O2'
_cod_database_code 1000230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 d 0. 0.75 0.75 1. 0 d
Fe1 Fe3+ 4 c 0.25 0. 0. 1. 0 d
F1 F1- 8 e 0.291(1) 0.873(1) 0.198(1) 1. 0 d
F2 F1- 8 e 0.709(1) 0.626(1) 0.302(1) 1. 0 d
F3 F1- 2 a 0. 0. 0.073(1) 1. 0 d
F4 F1- 2 b 0. 0.5 0.427(4) 1. 0 d
O1 O2- 4 d 0.5 0.321(2) 0.945(3) 1. 0 d
O2 O2- 4 d 0.5 0.179(2) 0.554(4) 1. 0 d
H1 H1+ 8 e 0.101(2) 0.840(4) 0.363(3) 1. 0 d
H2 H1+ 8 e 0.897(2) 0.660(2) 0.138(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000231.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000231.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_1000231
loop_
_publ_author_name
'Laligant, Y'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered magnetic frustration. VI. Crystal and magnetic structures of
the inverse Weberites Zn Fe F~5~ (H~2~ O)~2~ and Mn Fe F~5~ (H~2~ O)~2~
at 1.5K from powder neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 242
_journal_page_last 250
_journal_paper_doi 10.1016/0022-4596(87)90193-9
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'Zn Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 O2 Zn'
_chemical_name_systematic 'Zinc iron(III) fluoride dihydrate'
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I 2 -2'
_symmetry_space_group_name_H-M 'I m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.451(1)
_cell_length_b 10.747(1)
_cell_length_c 6.524(1)
_cell_volume 522.4
_refine_ls_R_factor_all 0.0341
_cod_original_formula_sum 'H4 F5 Fe O2 Zn'
_cod_database_code 1000231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
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 d 0. 0.25 0.75 1. 0 d
Fe1 Fe3+ 4 c 0.25 0. 0. 1. 0 d
F1 F1- 8 e 0.274(1) 0.872(1) 0.222(4) 1. 0 d
F2 F1- 8 e 0.687(1) 0.624(1) 0.316(3) 1. 0 d
F3 F1- 2 a 0. 0. 0.065(6) 1. 0 d
F4 F1- 2 b 0. 0.5 0.401(4) 1. 0 d
O1 O2- 4 d 0.5 0.307(4) 0.968(6) 1. 0 d
O2 O2- 4 d 0.5 0.183(4) 0.566(6) 1. 0 d
H1 H1+ 8 e 0.120(5) 0.843(4) 0.389(6) 1. 0 d
H2 H1+ 8 e 0.908(4) 0.669(5) 0.131(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000232.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000232.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_1000232
loop_
_publ_author_name
'Renaudin, J'
'Leblanc, M'
'Ferey, G'
'De, Kozak A'
'Samouel, M'
_publ_section_title
;
Complex Copper(II) Fluorides IX. Weberite-Related Na Cu~3~ F~7~: The
First Fluoride with Copper Both in Square Planar and Octahedral
Coordination
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 603
_journal_page_last 609
_journal_paper_doi 10.1016/0022-4596(88)90156-9
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Na Cu3 F7'
_chemical_formula_sum 'Cu3 F7 Na'
_chemical_name_systematic 'Sodium tricopper 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 120.59(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.124(6)
_cell_length_b 7.344(4)
_cell_length_c 6.924(4)
_cell_volume 530.7
_refine_ls_R_factor_all 0.047
_cod_database_code 1000232
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
Na1 0.0249(23) 0.0007(34) 0.019(2) 0.0285(24) 0.0009(20) 0.0268(23)
Cu1 0.0112(4) -0.0003(9) 0.0065(3) 0.0099(4) -0.0014(9) 0.0091(4)
Cu2 0.0079(6) -0.0008(6) 0.0044(6) 0.0112(10) -0.0023(6) 0.0080(7)
Cu3 0.0190(9) 0.0014(7) 0.0138(8) 0.0102(11) 0.0023(7) 0.0179(9)
F1 0.0173(20) -0.0044(22) 0.0195(22) 0.0160(22) -0.0040(19) 0.0330(28)
F2 0.015(2) -0.0033(18) 0.0083(16) 0.0251(24) -0.0057(20) 0.0110(18)
F3 0.0234(22) 0.0018(14) 0.0147(19) 0.0075(20) 0.0029(15) 0.0219(21)
F4 0.0656(61) 0. 0.0323(40) 0.0193(37) 0. 0.0200(33)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 b 0. 0.5 0. 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
Cu3 Cu2+ 4 d 0.25 0.25 0.5 1. 0 d
F1 F1- 8 f 0.0976(6) 0.2025(9) 0.0044(12) 1. 0 d
F2 F1- 8 f 0.3292(5) 0.2992(9) 0.3186(11) 1. 0 d
F3 F1- 8 f 0.1579(6) 0.4664(7) 0.4014(11) 1. 0 d
F4 F1- 4 e 0. 0.1070(13) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cu2+ 2.000
F1- -1.000
|
1000233.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000233.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_1000233
loop_
_publ_author_name
'Er Rakho, L'
'Michel, C'
'Lacorre, Ph'
'Raveau, B'
_publ_section_title
;
Y Ba Cu Fe O~5+d~: A Novel Oxygen-Deficient Perovskite with a Layer
Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 531
_journal_page_last 535
_journal_paper_doi 10.1016/0022-4596(88)90141-7
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Y Ba Cu Fe O5'
_chemical_formula_sum 'Ba Cu Fe O5 Y'
_chemical_name_systematic 'Yttrium barium copper iron(III) oxide'
_space_group_IT_number 99
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 99
_symmetry_space_group_name_Hall 'P 4 -2'
_symmetry_space_group_name_H-M 'P 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.867
_cell_length_b 3.867
_cell_length_c 7.656
_cell_volume 114.5
_refine_ls_R_factor_all 0.17
_cod_database_code 1000233
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
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. 0.0226(22) 1. 0 d
Y1 Y3+ 1 a 0. 0. 0.5112(3) 1. 0 d
Cu1 Cu2+ 1 b 0.5 0.5 0.2738(5) 0.62 0 d
Fe1 Fe3+ 1 b 0.5 0.5 0.2738(5) 0.38 0 d
Cu2 Cu2+ 1 b 0.5 0.5 0.7387(6) 0.38 0 d
Fe2 Fe3+ 1 b 0.5 0.5 0.7387(6) 0.62 0 d
O1 O2- 1 b 0.5 0.5 0.0149(23) 1. 0 d
O2 O2- 2 c 0.5 0. 0.3331(9) 1. 0 d
O3 O2- 2 c 0.5 0. 0.7028(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1000234.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000234.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_1000234
loop_
_publ_author_name
'Ferey, G'
'Le, Bail A'
'Laligant, Y'
'Hervieu, M'
'Raveau, B'
'Sulpice, A'
'Tournier, R'
_publ_section_title
;
Ordered Pd^2+^ - Cu^2+^ Substitution on 1.2.3 Superconductor: The Oxide
Y Ba~2~ Cu~(3-x)~ Pd~x~ O~y~ (x=0.5) with Pd~2+~ in Square Planar
Coordination
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 610
_journal_page_last 614
_journal_paper_doi 10.1016/0022-4596(88)90157-0
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu2.5 Pd.5 O7'
_chemical_formula_sum 'Ba2 Cu2.5 O7 Pd0.5 Y'
_chemical_name_systematic
;
Yttrium barium copper palladium oxide (1/2/2.5/.5/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.841(1)
_cell_length_b 3.883(1)
_cell_length_c 11.671(3)
_cell_volume 174.1
_refine_ls_R_factor_all 0.1174
_cod_original_formula_sum 'Ba2 Cu2.5 O7 Pd.5 Y'
_cod_database_code 1000234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Cu1 Cu2+ 2 q 0. 0. 0.3582(7) 1. 0 d
Cu2 Cu2+ 1 a 0. 0. 0. 0.50(9) 0 d
Pd1 Pd2+ 1 a 0. 0. 0. 0.50(9) 0 d
O1 O2- 2 q 0. 0. 0.158(3) 1. 0 d
O2 O2- 2 r 0. 0.5 0.367(2) 1. 0 d
O3 O2- 2 s 0.5 0. 0.388(2) 1. 0 d
O4 O2- 1 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.400
Pd2+ 2.000
O2- -2.000
|
1000235.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000235.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_1000235
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'Calage, Y'
_publ_section_title
;
Crystal Structure and Magnetic Characterization of (N H~4~)~2~ Fe F~5~
(H~2~ O)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 34
_journal_page_last 38
_journal_paper_doi 10.1016/0022-4596(88)90328-3
_journal_volume 74
_journal_year 1988
_chemical_formula_structural '(N H4)2 Fe F5 (H2 O)'
_chemical_formula_sum 'F5 Fe H10 N2 O'
_chemical_name_systematic 'Diammonium pentafluoroaquoferrate(III)'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.491(4)
_cell_length_b 8.090(3)
_cell_length_c 7.997(3)
_cell_volume 678.7
_exptl_crystal_density_meas 2.02(1)
_refine_ls_R_factor_all 0.0272
_cod_original_formula_sum 'H10 F5 Fe N2 O'
_cod_database_code 1000235
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
N1 0.0372(31) 0.0054(30) 0.0035(27) 0.0372(38) 0.0093(32) 0.0335(35)
Fe1 0.0313(7) 0. -0.0030(5) 0.0266(7) 0. 0.0259(7)
F1 0.0417(26) 0. 0.0062(23) 0.0313(31) 0. 0.0377(27)
F2 0.0606(21) -0.0031(15) 0.0029(16) 0.0441(21) -0.0062(19) 0.0341(21)
F3 0.0374(19) 0.0132(17) -0.0116(15) 0.0552(21) -0.0111(19) 0.0539(24)
O1 0.1531(68) 0. 0.0303(46) 0.0275(39) 0. 0.0287(43)
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- 8 d 0.3013(5) 0.0306(6) 0.0347(7) 1. 0 d
Fe1 Fe3+ 4 c 0. 0.2005(1) 0.25 1. 0 d
F1 F1- 4 c 0. 0.4360(4) 0.25 1. 0 d
F2 F1- 8 d 0.0509(3) 0.2012(4) 0.0216(4) 1. 0 d
F3 F1- 8 d 0.1761(3) 0.1970(4) 0.3151(4) 1. 0 d
O1 O2- 4 c 0. -0.0504(7) 0.25 1. 0 d
H1 H1+ 8 d 0.2609(60) -0.0646(56) -0.0234(77) 1. 0 d
H2 H1+ 8 d 0.2490(58) 0.0575(85) 0.1360(57) 1. 0 d
H3 H1+ 8 d 0.3196(62) 0.1239(56) -0.0419(68) 1. 0 d
H4 H1+ 8 d 0.3683(42) -0.0308(69) 0.0957(71) 1. 0 d
H5 H1+ 8 d -0.0110(61) -0.0930(72) 0.3606(37) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000236.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000236.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_1000236
loop_
_publ_author_name
'Courbion, G'
'Ferey, G'
_publ_section_title
;
Na~2~ Ca~3~ Al~2~ F~14~: A New Example of a Structure with "Independent
F^-^" - A New Method of Comparison between Fluorides and Oxides of
Different Formula
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 426
_journal_page_last 431
_journal_paper_doi 10.1016/0022-4596(88)90239-3
_journal_volume 76
_journal_year 1988
_chemical_formula_structural 'Na2 Ca3 Al2 F14'
_chemical_formula_sum 'Al2 Ca3 F14 Na2'
_chemical_name_systematic
;
Sodium calcium aluminium fluoride (2/3/2/14)
;
_space_group_IT_number 199
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 199
_symmetry_space_group_name_Hall 'I 2b 2c 3'
_symmetry_space_group_name_H-M 'I 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.257(1)
_cell_length_b 10.257(1)
_cell_length_c 10.257(1)
_cell_volume 1079.1
_exptl_crystal_density_meas 2.93(3)
_refine_ls_R_factor_all 0.032
_cod_database_code 1000236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
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
x,-y,1/2-z
y,-z,1/2-x
z,-x,1/2-y
1/2-x,y,-z
1/2-y,z,-x
1/2-z,x,-y
-x,1/2-y,z
-y,1/2-z,x
-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
Ca1 0.0078(1) 0. 0. 0.0091(1) 0. 0.0078(1)
Al1 0.0075(1) -0.0002(1) -0.0002(1) 0.0075(1) -0.0002(1) 0.0075(1)
Na1 0.0273(2) -0.0088(2) -0.0088(2) 0.0273(2) -0.0088(2) 0.0273(2)
F1 0.0114(2) 0.0025(2) -0.0029(2) 0.0127(2) -0.0007(2) 0.0125(2)
F2 0.0131(2) 0.0026(2) -0.0006(2) 0.0147(2) -0.0059(2) 0.0154(2)
F3 0.0104(1) 0.0014(2) 0.0014(2) 0.0104(1) 0.0014(2) 0.0104(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
Ca1 Ca2+ 12 b 0.4667 0. 0.25 1. 0 d
Al1 Al3+ 8 a 0.2482 0.2482 0.2482 1. 0 d
Na1 Na1+ 8 a 0.0847 0.0847 0.0847 1. 0 d
F1 F1- 24 c 0.1387(1) 0.3062(1) 0.1206(1) 1. 0 d
F2 F1- 24 c 0.3640(1) 0.3627(1) 0.1873(1) 1. 0 d
F3 F1- 8 a 0.4614(1) 0.4614(1) 0.4614(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000237.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000237.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_1000237
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Heger, G'
'Pannetier, J'
_publ_section_title
;
Refinement of the crystal and frustrated magnetic structures of the
direct weberite Na~2~ Ni Cr F~7~ by neutron powder diffraction
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 163
_journal_page_last 171
_journal_paper_doi 10.1002/zaac.19875531019
_journal_volume 553
_journal_year 1987
_chemical_formula_structural 'Na2 Ni Cr F7'
_chemical_formula_sum 'Cr F7 Na2 Ni'
_chemical_name_systematic 'Disodium nickel chromium fluoride'
_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 7.183(1)
_cell_length_b 10.224(1)
_cell_length_c 7.414(1)
_cell_volume 544.5
_refine_ls_R_factor_all 0.047
_cod_database_code 1000237
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
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 d 0.25 0.25 0.75 1. 0 d
F1 F1- 4 e 0. 0.25 0.144(1) 1. 0 d
F2 F1- 8 h 0. 0.4120(6) 0.7265(9) 1. 0 d
F3 F1- 16 j 0.1957(6) 0.3850(4) 0.4361(7) 1. 0 d
Ni1 Ni2+ 4 c 0.25 0.25 0.25 1. 0 d
Cr1 Cr3+ 4 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
F1- -1.000
Ni2+ 2.000
Cr3+ 3.000
|
1000238.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000238.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_1000238
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 F~3~ 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 'Al F3'
_chemical_formula_sum 'Al F3'
_chemical_name_systematic 'Aluminium trifluoride - $-beta'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 6.931(3)
_cell_length_b 12.002(6)
_cell_length_c 7.134(2)
_cell_volume 593.4
_exptl_crystal_density_meas 2.84(0)
_refine_ls_R_factor_all 0.044
_cod_database_code 1000238
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Al1 0.0055(3) 0. 0. 0.0042(3) -0.0002(2) 0.0043(3)
Al2 0.0040(2) 0.0008(2) -0.0005(1) 0.0057(3) -0.0003(2) 0.004(2)
F1 0.0040(4) 0. 0. 0.0107(5) 0.0010(4) 0.0112(5)
F2 0.0083(3) 0.0023(2) -0.0012(3) 0.0061(3) -0.0004(2) 0.0141(4)
F3 0.0155(8) 0. 0. 0.0128(8) 0. 0.0049(6)
F4 0.0133(5) -0.0002(4) 0. 0.0141(6) 0. 0.0040(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 b 0. 0.5 0. 1. 0 d
Al2 Al3+ 8 d 0.25 0.25 0. 1. 0 d
F1 F1- 8 f 0. 0.2125(1) 0.5257(2) 1. 0 d
F2 F1- 16 h 0.3161(1) 0.1054(1) 0.9800(1) 1. 0 d
F3 F1- 4 c 0. 0.5177(2) 0.25 1. 0 d
F4 F1- 8 g 0.2297(2) 0.2352(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
|
1000239.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000239.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_1000239
loop_
_publ_author_name
'Fourquet, J L'
'LeSamedi, E'
'Calage, Y'
_publ_section_title
;
Le trirutile ordonne Li Fe~2~ F~6~: Croissance cristalline et etude
structurale
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 84
_journal_page_last 89
_journal_paper_doi 10.1016/0022-4596(88)90093-X
_journal_volume 77
_journal_year 1988
_chemical_formula_structural 'Li Fe2 F6'
_chemical_formula_sum 'F6 Fe2 Li'
_chemical_name_systematic 'Lithium iron(II) iron(III) fluoride'
_space_group_IT_number 102
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 102
_symmetry_space_group_name_Hall 'P 4n -2n'
_symmetry_space_group_name_H-M 'P 42 n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.679(1)
_cell_length_b 4.679(1)
_cell_length_c 9.324(2)
_cell_volume 204.1
_refine_ls_R_factor_all 0.0208
_cod_database_code 1000239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
y,x,z
-y,-x,z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+z
loop_
_atom_site_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
Li1 0.0165(4) 0.0153(2) 0. 0.0165(4) 0. 0.0107(2)
Fe1 0.0079(3) -0.0022(1) 0. 0.0079(3) 0. 0.0077(5)
Fe2 0.0077(3) -0.0002(1) 0. 0.0077(3) 0. 0.0070(4)
F1 0.0122(2) -0.0045(3) 0.0002(3) 0.0122(2) 0.0002(3) 0.0081(11)
F2 0.0128(3) -0.0055(4) -0.0017(5) 0.0128(3) -0.0017(5) 0.0121(4)
F3 0.0148(4) -0.0052(5) -0.0018(3) 0.0148(4) -0.0018(3) 0.0124(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.6664(35) 1. 0 d
Fe1 Fe2+ 2 a 0. 0. 0.3339(1) 1. 0 d
Fe2 Fe3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0.6938(2) 0.6938(2) 0.6568(4) 1. 0 d
F2 F1- 4 c 0.2914(2) 0.2914(2) 0.0026(6) 1. 0 d
F3 F1- 4 c 0.3053(3) 0.3053(3) 0.3440(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000240.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000240.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_1000240
loop_
_publ_author_name
'Riviere, M'
'Fourquet, J L'
'Grins, J'
'Nygren, M'
_publ_section_title
;
The cubic Pyrochlores H~2x~ Sb~2x~ W~2-2x~ O~6~ n(H~2~ O); structural,
thermal and electrical properties
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 965
_journal_page_last 975
_journal_paper_doi 10.1016/0025-5408(88)90051-7
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'H2 Sb2 O6 (H2 O)'
_chemical_formula_sum 'H4 O7 Sb2'
_chemical_name_systematic 'Hydrogen antimonate hemihydrate'
_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 10.365(2)
_cell_length_b 10.365(2)
_cell_length_c 10.365(2)
_cell_volume 1113.5
_refine_ls_R_factor_all 0.1096
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000240
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
O1 O2- 48 f 0.3198(4) 0.125 0.125 1. 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 1. 0 d
O2 O2- 32 e 0.4278(8) 0.4278(8) 0.4278(8) 0.25 2 d
H1 H1+ 32 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Sb5+ 5.000
H1+ 1.000
|
1000241.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000241.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_1000241
loop_
_publ_author_name
'Riviere, M'
'Fourquet, J L'
'Grins, J'
'Nygren, M'
_publ_section_title
;
The cubic Pyrochlores H~2x~ Sb~2x~ W~2-2x~ O~6~ n(H~2~ O); structural,
thermal and electrical properties
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 965
_journal_page_last 975
_journal_paper_doi 10.1016/0025-5408(88)90051-7
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'H Sb W O6 (H2 O)'
_chemical_formula_sum 'H3 O7 Sb W'
_chemical_name_systematic 'Hydrogen antimony tungstate 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 8
_cell_length_a 10.281(2)
_cell_length_b 10.281(2)
_cell_length_c 10.281(2)
_cell_volume 1086.7
_refine_ls_R_factor_all 0.166
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000241
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
O1 O2- 48 f 0.3148(4) 0.125 0.125 1. 0 d
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O2 O2- 32 e 0.4179(7) 0.4179(7) 0.4179(7) 0.25 2 d
H1 H1+ 32 ? -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Sb5+ 5.000
W6+ 6.000
H1+ 1.000
|
1000242.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000242.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_1000242
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystal structure of palladate Y~2~ Ba Pd O~5~ with square planar
coordinated Pd^2+^
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 111
_journal_page_last 117
_journal_volume 25
_journal_year 1988
_chemical_formula_structural 'Y2 Ba Pd O5'
_chemical_formula_sum 'Ba O5 Pd Y2'
_chemical_name_systematic 'Barium diyttrium palladium oxide'
_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 6.523(2)
_cell_length_b 6.523(2)
_cell_length_c 5.831(2)
_cell_volume 248.1
_refine_ls_R_factor_all 0.031
_cod_database_code 1000242
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_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 0.0061(1) 0. 0. 0.0061(1) 0. 0.0079(1)
Pd1 0.0057(1) 0.0008(1) 0. 0.0057(1) 0. 0.0048(2)
Y1 0.0046(1) 0.0009(1) 0. 0.0046(1) 0. 0.0058(2)
O1 0.0133(7) 0.0039(8) 0.0097(14) 0.0133(7) 0.0097(14) 0.0127(11)
O2 0.0080(11) 0. 0. 0.0080(11) 0. 0.0169(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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Pd1 Pd2+ 2 d 0.5 0. 0. 1. 0 d
Y1 Y3+ 4 h 0.1737(1) 0.3263(1) 0.5 1. 0 d
O1 O2- 8 k 0.3588(3) 0.1412(3) 0.2562(5) 1. 0 d
O2 O2- 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Pd2+ 2.000
Y3+ 3.000
O2- -2.000
|
1000243.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000243.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_1000243
loop_
_publ_author_name
'Delobbe, V'
'Chassaing, J'
'Bizot, D'
'Quarton, M'
'Lacorre, P'
'Calage, Y'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Fluorocomplexes of Niobium IV; VI: Moessbauer study and magnetic
structure of Fe Nb F~6~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1016/0304-8853(88)90064-9
_journal_volume 74
_journal_year 1988
_chemical_formula_structural 'Fe (Nb F6)'
_chemical_formula_sum 'F6 Fe Nb'
_chemical_name_systematic 'Iron hexafluoroniobate(IV)'
_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 5.4201(8)
_cell_length_b 5.4201(8)
_cell_length_c 14.072(2)
_cell_volume 358.0
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1000243
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_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
F1 F1- 18 f 0.2588(36) 0.3409(56) 0.0866(11) 1. 0 d
Fe1 Fe2+ 3 a 0. 0. 0. 1. 0 d
Nb1 Nb4+ 3 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1- -1.000
Fe2+ 2.000
Nb4+ 4.000
|
1000244.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000244.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_1000244
loop_
_publ_author_name
'Delobbe, V'
'Chassaing, J'
'Bizot, D'
'Quarton, M'
'Lacorre, P'
'Calage, Y'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Fluorocomplexes of Niobium IV; VI: Moessbauer study and magnetic
structure of Fe Nb F~6~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1016/0304-8853(88)90064-9
_journal_volume 74
_journal_year 1988
_chemical_formula_structural 'Fe (Nb F6)'
_chemical_formula_sum 'F6 Fe Nb'
_chemical_name_systematic 'Iron hexafluoroniobate(IV)'
_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 5.3942(7)
_cell_length_b 5.3942(7)
_cell_length_c 14.1457(23)
_cell_volume 356.5
_refine_ls_R_factor_all 0.0373
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1000244
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_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
F1 F1- 18 f 0.2674(14) 0.3504(19) 0.0883(13) 1. 0 d
Fe1 Fe2+ 3 a 0. 0. 0. 1. 0 d
Nb1 Nb4+ 3 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1- -1.000
Fe2+ 2.000
Nb4+ 4.000
|
1000245.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000245.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_1000245
loop_
_publ_author_name
'Delobbe, V'
'Chassaing, J'
'Bizot, D'
'Quarton, M'
'Lacorre, P'
'Calage, Y'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Fluorocomplexes of Niobium IV; VI: Moessbauer study and magnetic
structure of Fe Nb F~6~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1016/0304-8853(88)90064-9
_journal_volume 74
_journal_year 1988
_chemical_formula_structural 'Fe (Nb F6)'
_chemical_formula_sum 'F6 Fe Nb'
_chemical_name_systematic 'Iron hexafluoroniobate(IV)'
_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 86.585(12)
_cell_angle_beta 87.046(8)
_cell_angle_gamma 86.138(9)
_cell_formula_units_Z 4
_cell_length_a 7.793(1)
_cell_length_b 7.7398(12)
_cell_length_c 7.7435(12)
_cell_volume 464.6
_refine_ls_R_factor_all 0.0577
_cod_database_code 1000245
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
Fe1 Fe2+ 1 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 1 g 0. 0.5 0.5 1. 0 d
Fe3 Fe2+ 1 e 0.5 0.5 0. 1. 0 d
Fe4 Fe2+ 1 f 0.5 0. 0.5 1. 0 d
Nb1 Nb4+ 1 d 0.5 0. 0. 1. 0 d
Nb2 Nb4+ 1 c 0. 0.5 0. 1. 0 d
Nb3 Nb4+ 1 b 0. 0. 0.5 1. 0 d
Nb4 Nb4+ 1 h 0.5 0.5 0.5 1. 0 d
F1 F1- 2 i 0.0449(6) 0.2508(7) -0.0583(4) 1. 0 d
F2 F1- 2 i -0.0583(4) 0.0449(6) 0.2508(7) 1. 0 d
F3 F1- 2 i 0.2508(7) -0.0583(4) 0.0449(6) 1. 0 d
F4 F1- 2 i 0.0449(6) 0.7508(7) 0.4417(4) 1. 0 d
F5 F1- 2 i 0.4417(4) 0.0449(6) 0.7508(7) 1. 0 d
F6 F1- 2 i 0.7508(7) 0.4417(4) 0.0449(6) 1. 0 d
F7 F1- 2 i 0.5449(6) 0.7508(7) -0.0583(4) 1. 0 d
F8 F1- 2 i -0.0583(4) 0.5449(6) 0.7508(7) 1. 0 d
F9 F1- 2 i 0.7508(7) -0.0583(4) 0.5449(6) 1. 0 d
F10 F1- 2 i 0.5449(6) 0.2508(7) 0.4417(4) 1. 0 d
F11 F1- 2 i 0.4417(4) 0.5449(6) 0.2508(7) 1. 0 d
F12 F1- 2 i 0.2508(7) 0.4417(4) 0.5449(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Nb4+ 4.000
F1- -1.000
|
1000246.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000246.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_1000246
loop_
_publ_author_name
'Delobbe, V'
'Chassaing, J'
'Bizot, D'
'Quarton, M'
'Lacorre, P'
'Calage, Y'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Fluorocomplexes of Niobium IV; VI: Moessbauer study and magnetic
structure of Fe Nb F~6~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1016/0304-8853(88)90064-9
_journal_volume 74
_journal_year 1988
_chemical_formula_structural 'Fe (Nb F6)'
_chemical_formula_sum 'F6 Fe Nb'
_chemical_name_systematic 'Iron hexafluoroniobate(IV)'
_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 86.483(9)
_cell_angle_beta 86.968(8)
_cell_angle_gamma 85.687(7)
_cell_formula_units_Z 4
_cell_length_a 7.7994(8)
_cell_length_b 7.7143(12)
_cell_length_c 7.7206(10)
_cell_volume 461.8
_refine_ls_R_factor_all 0.0549
_cod_database_code 1000246
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
Fe1 Fe2+ 1 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 1 g 0. 0.5 0.5 1. 0 d
Fe3 Fe2+ 1 e 0.5 0.5 0. 1. 0 d
Fe4 Fe2+ 1 f 0.5 0. 0.5 1. 0 d
Nb1 Nb4+ 1 d 0.5 0. 0. 1. 0 d
Nb2 Nb4+ 1 c 0. 0.5 0. 1. 0 d
Nb3 Nb4+ 1 b 0. 0. 0.5 1. 0 d
Nb4 Nb4+ 1 h 0.5 0.5 0.5 1. 0 d
F1 F1- 2 i 0.0576(5) 0.2441(4) -0.0527(3) 1. 0 d
F2 F1- 2 i -0.0527(3) 0.0576(5) 0.2441(4) 1. 0 d
F3 F1- 2 i 0.2441(4) -0.0527(3) 0.0576(5) 1. 0 d
F4 F1- 2 i 0.0576(5) 0.7441(4) 0.4473(3) 1. 0 d
F5 F1- 2 i 0.4473(3) 0.0576(5) 0.7441(4) 1. 0 d
F6 F1- 2 i 0.7441(4) 0.4473(3) 0.0576(5) 1. 0 d
F7 F1- 2 i 0.5576(5) 0.7441(4) -0.0527(3) 1. 0 d
F8 F1- 2 i -0.0527(3) 0.5576(5) 0.7441(4) 1. 0 d
F9 F1- 2 i 0.7441(4) -0.0527(3) 0.5576(5) 1. 0 d
F10 F1- 2 i 0.5576(5) 0.2441(4) 0.4473(3) 1. 0 d
F11 F1- 2 i 0.4473(3) 0.5576(5) 0.2441(4) 1. 0 d
F12 F1- 2 i 0.2441(4) 0.4473(3) 0.5576(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Nb4+ 4.000
F1- -1.000
|
1000247.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000247.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_1000247
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 F~5~ (H~2~ O)~2~,
magnetic and Moessbauer study of the antiferromagnet Zn Fe F~5~ (H~2~
O)~2~ and ferrimagnet Mn Fe F~5~
;
_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_formula_structural 'Zn Fe F5 (H2 O)2'
_chemical_formula_sum 'F5 Fe H4 O2 Zn'
_chemical_name_systematic 'Zinc 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 7.475(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 1000247
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. 2 d
H1 H1+ 16 j -1. -1. -1. 1. 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
|
1000248.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000248.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_1000248
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'Kozak, A'
'Samouel, M'
'Lacorre, P'
_publ_section_title
;
Crystal and magnetic structures of the ferrimagnet Ba~2~ Ni~7~ F~18~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 185
_journal_page_last 188
_journal_paper_doi 10.1016/0038-1098(88)90884-8
_journal_volume 65
_journal_year 1988
_chemical_formula_structural 'Ba2 (Ni3 F8) (Ni4 F10)'
_chemical_formula_sum 'Ba2 F18 Ni7'
_chemical_name_systematic
;
Dibarium octafluorotriniccolate decafluorotetraniccolate
;
_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 94.37(2)
_cell_angle_beta 93.16(2)
_cell_angle_gamma 115.86(2)
_cell_formula_units_Z 1
_cell_length_a 6.937(2)
_cell_length_b 7.229(2)
_cell_length_c 7.456(2)
_cell_volume 333.8
_refine_ls_R_factor_all 0.033
_cod_database_code 1000248
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 0.0077(1) 0.0009(1) -0.0002(1) 0.0089(1) 0.0032(1) 0.0101(1)
Ni1 0.0067(2) 0.0015(1) 0.0014(1) 0.0064(2) 0.0028(1) 0.0069(2)
Ni2 0.0064(2) 0.0012(1) 0.0006(1) 0.0058(1) 0.0022(1) 0.0074(1)
Ni3 0.0066(1) 0.0010(1) 0.0013(1) 0.0063(1) 0.0025(1) 0.0072(1)
Ni4 0.0060(1) 0.0015(1) 0.0011(1) 0.0069(1) 0.0025(1) 0.0072(1)
F1 0.0089(6) 0.0043(5) 0.0009(5) 0.0110(7) 0.0027(5) 0.0106(6)
F2 0.0115(7) -0.0036(5) -0.0013(5) 0.0139(7) 0.0038(6) 0.0085(6)
F3 0.0086(6) 0.0007(5) 0.0002(5) 0.0113(7) 0.0031(5) 0.0087(6)
F4 0.0174(8) 0.0049(5) 0.0045(6) 0.0125(7) 0.0081(6) 0.0105(6)
F5 0.0088(6) -0.0008(5) -0.0012(5) 0.0158(7) 0.0063(6) 0.0089(6)
F6 0.0109(6) 0.0032(5) 0.0036(5) 0.0078(6) 0.0055(5) 0.0107(6)
F7 0.0132(7) 0.0010(5) 0.0022(6) 0.0053(6) 0.0030(5) 0.0124(7)
F8 0.0082(6) -0.0005(5) 0.0017(5) 0.0117(7) 0.0053(5) 0.0149(7)
F9 0.0087(6) 0.0017(5) 0.0012(5) 0.0084(6) 0.0033(5) 0.0087(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
Ba1 Ba2+ 2 i 0.3137(1) 0.6918(1) 0.6343(1) 1. 0 d
Ni1 Ni2+ 1 b 0. 0. 0.5 1. 0 d
Ni2 Ni2+ 2 i 0.1908(1) 0.8770(1) 0.1823(1) 1. 0 d
Ni3 Ni2+ 2 i 0.8189(1) 0.6151(1) 0.8041(1) 1. 0 d
Ni4 Ni2+ 2 i 0.6066(1) 0.7233(1) 0.1185(1) 1. 0 d
F1 F1- 2 i 0.4804(3) 0.5612(3) 0.3224(3) 1. 0 d
F2 F1- 2 i 0.1067(3) 0.7699(3) 0.9272(3) 1. 0 d
F3 F1- 2 i 0.7168(3) 0.9907(3) 0.5574(3) 1. 0 d
F4 F1- 2 i 0.9203(3) 0.7181(3) 0.5724(3) 1. 0 d
F5 F1- 2 i 0.9034(3) 0.8728(3) 0.2401(2) 1. 0 d
F6 F1- 2 i 0.7059(3) 0.8252(3) 0.8792(2) 1. 0 d
F7 F1- 2 i 0.1007(3) 0.6058(3) 0.2809(3) 1. 0 d
F8 F1- 2 i 0.4956(3) 0.9275(7) 0.1807(3) 1. 0 d
F9 F1- 2 i 0.6798(3) 0.4867(3) 0.0261(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
F1- -1.000
|
1000249.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000249.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_1000249
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'Kozak, A'
'Samouel, M'
'Lacorre, P'
_publ_section_title
;
Crystal and magnetic structures of the ferrimagnet Ba~2~ Ni~7~ F~18~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 185
_journal_page_last 188
_journal_paper_doi 10.1016/0038-1098(88)90884-8
_journal_volume 65
_journal_year 1988
_chemical_formula_structural 'Ba2 (Ni3 F8) (Ni4 F10)'
_chemical_formula_sum 'Ba2 F18 Ni7'
_chemical_name_systematic
;
Dibarium octafluorotriniccolate decafluorotetraniccolate
;
_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 94.39(12)
_cell_angle_beta 93.20(13)
_cell_angle_gamma 115.82(9)
_cell_formula_units_Z 1
_cell_length_a 6.924(9)
_cell_length_b 7.218(10)
_cell_length_c 7.437(13)
_cell_volume 331.9
_refine_ls_R_factor_all 0.028
_cod_database_code 1000249
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
Ba1 Ba2+ 2 i 0.315(5) 0.697(4) 0.624(3) 1. 0 d
Ni1 Ni2+ 1 b 0. 0. 0.5 1. 0 d
Ni2 Ni2+ 2 i 0.199(3) 0.884(2) 0.186(2) 1. 0 d
Ni3 Ni2+ 2 i 0.823(2) 0.618(2) 0.799(2) 1. 0 d
Ni4 Ni2+ 2 i 0.676(2) 0.718(3) 0.115(2) 1. 0 d
F1 F1- 2 i 0.480(5) 0.565(5) 0.324(4) 1. 0 d
F2 F1- 2 i 0.110(6) 0.762(4) 0.934(4) 1. 0 d
F3 F1- 2 i 0.721(5) 0.986(5) 0.561(3) 1. 0 d
F4 F1- 2 i 0.916(5) 0.712(5) 0.576(4) 1. 0 d
F5 F1- 2 i 0.907(6) 0.878(5) 0.244(5) 1. 0 d
F6 F1- 2 i 0.691(5) 0.811(5) 0.873(4) 1. 0 d
F7 F1- 2 i 0.078(5) 0.606(5) 0.270(3) 1. 0 d
F8 F1- 2 i 0.513(4) 0.924(5) 0.181(4) 1. 0 d
F9 F1- 2 i 0.692(5) 0.497(5) 0.012(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
F1- -1.000
|
1000250.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000250.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_1000250
loop_
_publ_author_name
'Choisnet, J'
'Bassat, J M'
'Pilliere, H'
'Odier, P'
'Leblanc, M'
_publ_section_title
;
A re-investigation of the crystal structure of La~2~ Ni O~4~ Non
stoichiometry and "La O" layers
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1245
_journal_page_last 1249
_journal_paper_doi 10.1016/0038-1098(88)90044-0
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'La1.9 Ni O3.93'
_chemical_formula_sum 'La1.9 Ni O3.93'
_chemical_name_systematic 'Lanthanum nickel oxide (1.9/1/3.9)'
_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 3.869(1)
_cell_length_b 3.869(1)
_cell_length_c 12.664(3)
_cell_volume 189.6
_refine_ls_R_factor_all 0.044
_cod_database_code 1000250
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
La1 0.0107(4) 0. 0. 0.0107(4) 0. 0.0033(5)
Ni1 0.0089(9) 0. 0. 0.0089(9) 0. 0.0124(12)
O1 0.0417(71) 0. 0. 0.0007(71) 0. 0.0061(56)
O2 0.0146(57) 0. 0. 0.0160(59) 0. 0.0190(53)
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. 0.3717(1) 0.95 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0. 0. 0.1771(11) 0.965 0 d
O2 O2- 4 c 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.160
O2- -2.000
|
1000251.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000251.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_1000251
loop_
_publ_author_name
'Lafontaine, M A'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
New refinement of the room-temperature structure of Li Cu V O~4~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1205
_journal_page_last 1206
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Li Cu (V O4)'
_chemical_formula_sum 'Cu Li O4 V'
_chemical_name_systematic 'Lithium copper vanadate'
_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 5.662(1)
_cell_length_b 5.809(1)
_cell_length_c 8.758(2)
_cell_volume 288.1
_refine_ls_R_factor_all 0.04
_cod_database_code 1000251
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
Cu1 0.0047(2) 0.0006(3) 0. 0.0027(3) 0. 0.0117(3)
V1 0.0043(3) 0. 0. 0.0036(3) 0. 0.0073(4)
O1 0.0103(9) -0.0006(9) 0. 0.0053(12) 0. 0.0122(12)
O2 0.0065(8) 0. -0.0001(10) 0.0042(9) 0. 0.0116(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
Li1 Li1+ 4 d 0.25 0.25 0.75 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
V1 V5+ 4 e 0. 0.25 0.3860(1) 1. 0 d
O1 O2- 8 h 0. 0.0164(5) 0.2748(4) 1. 0 d
O2 O2- 8 i 0.2352(4) 0.25 -0.0007(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
V5+ 5.000
O2- -2.000
|
1000252.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 15:23:31 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000252.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_1000252
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Room-temperature structure of diaquaoctafluorocopper(II) diiron(III)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 13
_journal_page_last 15
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(Cu (H2 O)2) Fe2 F8'
_chemical_formula_sum 'Cu F8 Fe2 H4 O2'
_chemical_name_systematic 'Diaquacopper diiron(III) octafluoride'
_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 90.52(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.541(3)
_cell_length_b 7.501(3)
_cell_length_c 13.027(7)
_cell_volume 736.8
_database_code_amcsd 0010087
_exptl_crystal_density_diffrn 3.275
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'H4 Cu F8 Fe2 O2'
_cod_database_code 1000252
_amcsd_formula_title CuFe2F8(H2O)2
loop_
_space_group_symop_operation_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
Cu1 0.0136(1) 0.0045(1) 0.0003(1) 0.0169(2) 0.0001(1) 0.0128(1)
Fe1 0.0073(1) 0.0007(1) 0.0006(1) 0.0070(1) 0.0001(1) 0.0101(1)
F1 0.0166(5) -0.0003(5) -0.0024(5) 0.0064(5) 0.0007(4) 0.0331(8)
F2 0.0306(7) 0.0051(5) 0.0001(5) 0.0206(7) 0.0003(6) 0.0112(5)
F3 0.0312(8) 0.0024(5) 0.0003(5) 0.0252(7) 0.0008(6) 0.0107(5)
F4 0.0070(6) 0. 0.0010(7) 0.0155(9) 0. 0.041(2)
F5 0.0062(6) 0. 0.0002(7) 0.0172(9) 0. 0.036(2)
O1 0.0183(7) -0.022(1) 0.0019(8) 0.042(2) -0.0006(8) 0.051(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
Cu1 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
Fe1 Fe3+ 8 f 0.2500(1) 0.0449(1) 0.2526(1) 1. 0 d
F1 F1- 8 f 0.3016(2) 0.2964(2) 0.2680(1) 1. 0 d
F2 F1- 8 f 0.2536(2) 0.0752(2) 0.1065(1) 1. 0 d
F3 F1- 8 f 0.2470(2) 0.0243(3) 0.3977(1) 1. 0 d
F4 F1- 4 e 0. 0.0987(3) 0.25 1. 0 d
F5 F1- 4 e 0. 0.4946(3) 0.25 1. 0 d
O1 O2- 8 f 0.4934(3) 0.2500(3) 0.5014(2) 1. 0 d
H1 H1+ 8 f 0.420(6) 0.170(6) 0.461(3) 1. 0 d
H2 H1+ 8 f 0.073(6) 0.166(6) 0.458(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010087
|
1000253.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000253.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_1000253
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu~3~ V~2~ O~8~ (H~2~ O) and Cu V~2~ O~6~ (H2 O)2
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 15
_journal_page_last 18
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Cu3 O (V2 O7) (H2 O)'
_chemical_formula_sum 'Cu3 H2 O9 V2'
_chemical_name_systematic 'Tricopper oxide heptaoxodivanadate 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 93.57(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.444(1)
_cell_length_b 6.658(1)
_cell_length_c 7.759(1)
_cell_volume 383.8
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'H2 Cu3 O9 V2'
_cod_database_code 1000253
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
Cu1 0.0092(3) 0.0023(3) -0.0032(2) 0.0060(4) -0.0014(3) 0.0127(4)
Cu2 0.0129(4) 0. -0.0002(3) 0.0067(4) 0. 0.0090(3)
Cu3 0.0099(3) 0. -0.0048(3) 0.0099(4) 0. 0.0128(4)
V1 0.0078(4) 0. -0.0010(3) 0.0060(4) 0. 0.0073(4)
V2 0.0096(4) 0. -0.0010(3) 0.0067(5) 0. 0.0072(4)
O1 0.0085(18) 0. -0.0011(15) 0.0065(20) 0. 0.0103(19)
O2 0.0114(13) 0.0015(14) -0.0054(11) 0.0084(15) 0.0001(12) 0.0226(17)
O3 0.0112(20) 0. -0.0029(17) 0.0182(28) 0. 0.0155(23)
O4 0.0176(16) 0.0064(14) -0.0011(13) 0.0081(15) -0.0006(13) 0.0213(17)
O5 0.0091(21) 0. -0.0084(18) 0.0342(38) 0. 0.0211(27)
O6 0.0321(32) 0. 0.0072(22) 0.0256(33) 0. 0.0107(23)
O7 0.0338(33) 0. 0.0023(24) 0.0181(30) 0. 0.0214(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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 e 0.1625(1) 0.25 0.7041(1) 1. 0 d
Cu3 Cu2+ 2 e 0.3237(1) 0.25 0.0703(1) 1. 0 d
V1 V5+ 2 e 0.6613(1) 0.25 0.7841(1) 1. 0 d
V2 V5+ 2 e 0.7332(2) 0.25 0.3335(1) 1. 0 d
O1 O2- 2 e 0.0962(6) 0.25 -0.0595(6) 1. 0 d
O2 O2- 4 f 0.2382(5) -0.0370(6) 0.1297(5) 1. 0 d
O3 O2- 2 e 0.4465(7) 0.25 0.8263(7) 1. 0 d
O4 O2- 4 f 0.8613(5) 0.4542(6) 0.2960(5) 1. 0 d
O5 O2- 2 e 0.5396(7) 0.25 0.2142(8) 1. 0 d
O6 O2- 2 e 0.6803(9) 0.25 -0.4425(8) 1. 0 d
O7 O2- 2 e 0.212(1) 0.25 0.4576(9) 1. 2 d
H1 H1+ 4 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
|
1000254.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000254.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_1000254
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu~3~ V~2~ O~8~ (H~2~ O) and Cu V~2~ O~6~ (H2 O)2
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 15
_journal_page_last 18
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Cu (V2 O6) (H2 O)2'
_chemical_formula_sum 'Cu H4 O8 V2'
_chemical_name_systematic 'Copper hexaoxodivanadate dihydrate'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.04(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.617(1)
_cell_length_b 5.595(1)
_cell_length_c 11.333(2)
_cell_volume 356.1
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H4 Cu O8 V2'
_cod_database_code 1000254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-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
Cu1 0.0277(4) -0.0008(3) -0.0009(3) 0.0225(4) -0.0098(3) 0.0191(4)
V1 0.0123(3) 0.0006(2) -0.0027(2) 0.0147(3) -0.0007(2) 0.0160(3)
O1 0.0159(19) 0. 0.0051(17) 0.0262(22) 0. 0.0355(26)
O2 0.0293(16) -0.0045(12) -0.0047(13) 0.0196(14) -0.0035(12) 0.0263(16)
O3 0.0175(20) 0. -0.0083(13) 0.0346(25) 0. 0.0309(25)
O4 0.0329(18) 0.0084(14) -0.0019(13) 0.0332(17) -0.0001(15) 0.0255(17)
O5 0.037(2) 0.0038(17) 0.0003(16) 0.0467(22) -0.0050(17) 0.0349(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
V1 V5+ 4 g 0.2350(1) 0.4519(1) 0.1620(1) 1. 0 d
O1 O2- 2 e 0. 0.5664(8) 0.25 1. 0 d
O2 O2- 4 g 0.1830(6) 0.1667(5) 0.1272(3) 1. 0 d
O3 O2- 2 f 0.5 0.4746(8) 0.25 1. 0 d
O4 O2- 4 g 0.2528(6) 0.6146(6) 0.0456(3) 1. 0 d
O5 O2- 4 g 0.2612(7) 0.0615(7) -0.1118(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
|
1000255.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000255.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_1000255
loop_
_publ_author_name
'Benchrifa, R'
'Leblanc, M'
'De Pape, R'
_publ_section_title 'Structure of the trivanadate Tl V~3~ O~8~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 177
_journal_page_last 179
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Tl (V3 O8)'
_chemical_formula_sum 'O8 Tl V3'
_chemical_name_systematic 'Thallium octaoxotrivanadate'
_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 96.48(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.780(2)
_cell_length_b 8.423(3)
_cell_length_c 4.993(1)
_cell_volume 325.1
_database_code_amcsd 0010092
_exptl_crystal_density_diffrn 4.957
_refine_ls_R_factor_all 0.049
_cod_database_code 1000255
_amcsd_formula_title TlV3O8
loop_
_space_group_symop_operation_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
Tl1 0.0180(1) 0. -0.0003(1) 0.0443(2) 0. 0.0258(2)
V1 0.0101(3) 0. 0.0008(2) 0.0086(3) 0. 0.0060(3)
V2 0.0097(2) 0.0007(1) 0.0010(1) 0.0086(2) 0.0006(2) 0.0075(2)
O1 0.018(1) 0. 0.007(1) 0.018(1) 0. 0.015(2)
O2 0.012(1) 0. -0.001(1) 0.008(1) 0. 0.010(1)
O3 0.012(1) -0.002(1) 0.003(1) 0.012(1) -0.005(1) 0.009(1)
O4 0.018(1) 0.005(1) 0.001(1) 0.018(1) 0.005(1) 0.019(1)
O5 0.013(1) 0.001(1) 0.0001(7) 0.012(1) -0.0002(7) 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
Tl1 Tl1+ 2 e 0.05573(4) 0.25 0.94825(7) 1. 0 d
V1 V5+ 2 e 0.5755(1) 0.25 0.9174(2) 1. 0 d
V2 V5+ 4 f 0.6870(1) 0.0540(1) 0.4375(1) 1. 0 d
O1 O2- 2 e 0.4305(6) 0.25 0.1207(11) 1. 0 d
O2 O2- 2 e 0.7598(5) 0.25 0.5915(10) 1. 0 d
O3 O2- 4 f 0.5056(3) 0.0863(3) 0.6874(6) 1. 0 d
O4 O2- 4 f 0.1664(5) 0.0664(4) 0.4340(7) 1. 0 d
O5 O2- 4 f 0.7377(4) 0.0996(3) 0.1146(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
V5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010092
|
1000256.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000256.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_1000256
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Li~2~ Ni F~4~: Hydrothermal Synthesis and Crystal Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 184
_journal_page_last 186
_journal_paper_doi 10.1016/0022-4596(89)90143-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Li2 Ni F4'
_chemical_formula_sum 'F4 Li2 Ni'
_chemical_name_systematic 'Dilithium nickel 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 8.318(3)
_cell_length_b 8.318(3)
_cell_length_c 8.318(3)
_cell_volume 575.5
_refine_ls_R_factor_all 0.0303
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000256
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_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
Li2 0.0094(3) -0.0013(1) -0.0013(1) 0.0094(3) -0.0013(1) 0.0094(3)
Ni1 0.0094(3) -0.0013(1) -0.0013(1) 0.0094(3) -0.0013(1) 0.0094(3)
F1 0.0108(3) -0.0002(2) -0.0002(2) 0.0108(3) -0.0002(2) 0.0108(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
Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 d
Li2 Li1+ 16 c 0.5 0.5 0.5 0.5 0 d
Ni1 Ni2+ 16 c 0.5 0.5 0.5 0.5 0 d
F1 F1- 32 e 0.2577(1) 0.2577(1) 0.2577(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ni2+ 2.000
F1- -1.000
|
1000257.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000257.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_1000257
loop_
_publ_author_name
'Laligant, Y'
'Calage, Y'
'Heger, G'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered Magnetic Frustration VII. Na~2~ Ni Fe F~7~: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 66
_journal_page_last 77
_journal_paper_doi 10.1016/0022-4596(89)90128-X
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Na2 Ni Fe F7'
_chemical_formula_sum 'F7 Fe Na2 Ni'
_chemical_name_systematic 'Disodium nickel iron(III) fluoride'
_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 7.2338(3)
_cell_length_b 10.3050(3)
_cell_length_c 7.4529(3)
_cell_volume 555.6
_exptl_crystal_density_meas 3.5
_refine_ls_R_factor_all 0.025
_cod_database_code 1000257
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
Na1 0.0236(6) 0. 0. 0.0568(11) 0.0189(5) 0.0190(5)
Na2 0.0223(7) 0. -0.0036(5) 0.0230(7) 0. 0.0667(14)
Ni1 0.0068(1) 0. 0.0011(1) 0.0066(1) 0. 0.0082(1)
Fe1 0.0090(1) 0. 0. 0.0084(1) 0.0025(1) 0.0083(1)
F1 0.0074(3) 0. 0. 0.0286(6) 0. 0.0177(4)
F2 0.0229(4) 0. 0. 0.0207(4) 0.0016(1) 0.0109(2)
F3 0.0162(2) 0.0051(1) 0.0011(1) 0.0188(2) -0.0108(2) 0.0290(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
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 d 0.25 0.25 0.75 1. 0 d
Ni1 Ni2+ 4 c 0.25 0.25 0.25 1. 0 d
Fe1 Fe3+ 4 b 0. 0. 0.5 1. 0 d
F1 F1- 4 e 0. 0.25 0.1473(2) 1. 0 d
F2 F1- 8 h 0. 0.4109(1) 0.7299(1) 1. 0 d
F3 F1- 16 j 0.1960(1) 0.3840(1) 0.4348(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ni2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000258.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000258.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_1000258
loop_
_publ_author_name
'Laligant, Y'
'Calage, Y'
'Heger, G'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered Magnetic Frustration VII. Na~2~ Ni Fe F~7~: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 66
_journal_page_last 77
_journal_paper_doi 10.1016/0022-4596(89)90128-X
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Na2 Ni Fe F7'
_chemical_formula_sum 'F7 Fe Na2 Ni'
_chemical_name_systematic 'Disodium nickel iron(III) fluoride'
_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 7.203(1)
_cell_length_b 10.255(1)
_cell_length_c 7.429(1)
_cell_volume 548.8
_refine_ls_R_factor_all 0.079
_cod_database_code 1000258
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
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 d 0.25 0.25 0.75 1. 0 d
Ni1 Ni2+ 4 c 0.25 0.25 0.25 1. 0 d
Fe1 Fe3+ 4 b 0. 0. 0.5 1. 0 d
F1 F1- 4 e 0. 0.25 0.143(2) 1. 0 d
F2 F1- 8 h 0. 0.417(1) 0.733(2) 1. 0 d
F3 F1- 16 j 0.196(1) 0.377(1) 0.429(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ni2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000259.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000259.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_1000259
loop_
_publ_author_name
'Laligant, Y'
'Calage, Y'
'Heger, G'
'Pannetier, J'
'Ferey, G'
_publ_section_title
;
Ordered Magnetic Frustration VII. Na~2~ Ni Fe F~7~: Reexamination of
Its Crystal Structure in the True Space Group after Corrections from
Renninger Effect and Refinement of Its Frustrated Magnetic Structure at
4.2 and 55 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 66
_journal_page_last 77
_journal_paper_doi 10.1016/0022-4596(89)90128-X
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Na2 Ni Fe F7'
_chemical_formula_sum 'F7 Fe Na2 Ni'
_chemical_name_systematic 'Disodium nickel iron(III) fluoride'
_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 7.203(1)
_cell_length_b 10.256(1)
_cell_length_c 7.429(1)
_cell_volume 548.8
_refine_ls_R_factor_all 0.083
_cod_database_code 1000259
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
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 d 0.25 0.25 0.75 1. 0 d
Ni1 Ni2+ 4 c 0.25 0.25 0.25 1. 0 d
Fe1 Fe3+ 4 b 0. 0. 0.5 1. 0 d
F1 F1- 4 e 0. 0.25 0.146(2) 1. 0 d
F2 F1- 8 h 0. 0.416(1) 0.734(2) 1. 0 d
F3 F1- 16 j 0.196(1) 0.376(1) 0.428(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ni2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000260.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000260.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_1000260
loop_
_publ_author_name
'Lacorre, P'
'Pannetier, J'
'Averdunk, F'
'Hoppe, R'
'Ferey, G'
_publ_section_title
;
Crystal and Magnetic Structures of Li Co F~4~: The First Compound with
a Dirutile Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 11
_journal_paper_doi 10.1016/0022-4596(89)90243-0
_journal_volume 79
_journal_year 1989
_chemical_formula_structural 'Li Co F4'
_chemical_formula_sum 'Co F4 Li'
_chemical_name_systematic 'Lithium cobalt(III) fluoride'
_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 114.117(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4354(7)
_cell_length_b 4.6527(6)
_cell_length_c 5.5392(7)
_cell_volume 127.9
_refine_ls_R_factor_all 0.0732
_cod_database_code 1000260
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
Li1 Li1+ 2 b 0.5 0.5 0. 1. 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0.8532(9) 0.7948(12) 0.6684(9) 1. 0 d
F2 F1- 4 e 0.3246(9) 0.6853(10) 0.6213(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Co3+ 3.000
F1- -1.000
|
1000261.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000261.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_1000261
loop_
_publ_author_name
'Lacorre, P'
'Pannetier, J'
'Averdunk, F'
'Hoppe, R'
'Ferey, G'
_publ_section_title
;
Crystal and Magnetic Structures of Li Co F~4~: The First Compound with
a Dirutile Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 11
_journal_paper_doi 10.1016/0022-4596(89)90243-0
_journal_volume 79
_journal_year 1989
_chemical_formula_structural 'Li Co F4'
_chemical_formula_sum 'Co F4 Li'
_chemical_name_systematic 'Lithium cobalt(III) fluoride'
_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 114.244(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4296(8)
_cell_length_b 4.6462(4)
_cell_length_c 5.5371(4)
_cell_volume 127.4
_refine_ls_R_factor_all 0.069
_cod_database_code 1000261
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
Li1 Li1+ 2 b 0.5 0.5 0. 1. 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0.8532(4) 0.7924(10) 0.6668(9) 1. 0 d
F2 F1- 4 e 0.3249(3) 0.6844(8) 0.6239(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Co3+ 3.000
F1- -1.000
|
1000262.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000262.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_1000262
loop_
_publ_author_name
'Fourquet, J L'
'Boulard, B'
'Plet, F'
_publ_section_title
;
K~2~ Al F~5~ H~2~ O: Location of Hydrogen Atoms by X-Ray Diffraction
and Raman Spectroscopy Study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 35
_journal_page_last 39
_journal_paper_doi 10.1016/0022-4596(89)90198-9
_journal_volume 81
_journal_year 1989
_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 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.200(3)
_cell_length_b 8.119(4)
_cell_length_c 7.486(3)
_cell_volume 559.2
_refine_ls_R_factor_all 0.0383
_cod_original_formula_sum 'H2 Al F5 K2 O'
_cod_database_code 1000262
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0314(3) 0.0060(2) 0. 0.0251(2) 0. 0.0211(2)
Al1 0.0171(4) 0. 0. 0.0125(4) -0.0003(3) 0.0088(4)
F1 0.0199(7) 0. 0. 0.0508(9) -0.0133(7) 0.0253(8)
F2 0.0619(10) 0. 0. 0.0132(5) -0.0016(7) 0.0214(7)
F3 0.0411(12) 0. 0. 0.0279(10) 0. 0.0086(8)
O1 0.0529(19) 0. 0. 0.0225(14) 0. 0.0219(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 g 0.2862(1) 0.2128(1) 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 e 0.1922(2) 0. 0. 1. 0 d
F2 F1- 8 f 0. 0.2189(2) 0.0005(2) 1. 0 d
F3 F1- 4 c 0. -0.0012(3) 0.25 1. 0 d
O1 O2- 4 c 0. 0.4636(3) 0.25 1. 0 d
H1 H1+ 8 f 0. 0.4030(34) 0.1566(33) 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
|
1000263.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000263.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_1000263
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title 'Crystal Structure of Sr~10~ Al~2~ F~25~ Cl'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 293
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(89)90017-0
_journal_volume 81
_journal_year 1989
_chemical_formula_structural 'Sr10 Al2 F25 Cl'
_chemical_formula_sum 'Al2 Cl F25 Sr10'
_chemical_name_systematic
;
Strontium hexafluoroaluminate fluoride chloride (10/2/13/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.4209(3)
_cell_length_b 16.4209(3)
_cell_length_c 16.4209(3)
_cell_volume 4427.8
_exptl_crystal_density_meas 4.32
_refine_ls_R_factor_all 0.022
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1000263
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+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
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-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
Sr1 0.0076(1) -0.0004(1) -0.0004(1) 0.0076(1) -0.0004(1) 0.0076(1)
Sr2 0.0095(2) 0. 0. 0.0089(1) -0.0015(2) 0.0089(1)
Al1 0.0056(4) -0.0008(5) -0.0008(5) 0.0056(4) -0.0008(5) 0.0056(4)
Cl1 0.0149(5) 0. 0. 0.0149(5) 0. 0.0149(5)
F1 0.0130(6) .0000(5) .0000(5) 0.0130(6) .0000(5) 0.0117(9)
F2 0.0115(6) -0.0034(8) -0.0015(5) 0.0115(6) -0.0015(5) 0.0132(9)
F3 0.0082(12) 0. 0. 0.0082(12) 0. 0.0082(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 32 e 0.4146 0.4146 0.4146 1. 0 d
Sr2 Sr2+ 48 f 0.1946 0. 0. 1. 0 d
Al1 Al3+ 16 d 0.625 0.625 0.625 1. 0 d
Cl1 Cl1- 8 a 0. 0. 0. 1. 0 d
F1 F1- 96 g 0.6032(1) 0.6032(1) 0.2677(1) 1. 0 d
F2 F1- 96 g 0.4470(1) 0.4470(1) 0.6624(1) 1. 0 d
F3 F1- 8 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Al3+ 3.000
Cl1- -1.000
F1- -1.000
|
1000264.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000264.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_1000264
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 112
_journal_page_last 119
_journal_paper_doi 10.1016/0022-4596(89)90037-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Cu0.9 Li0.1 O3.97'
_chemical_formula_sum 'Cu0.9 La2 Li0.1 O3.97'
_chemical_name_systematic
;
Lanthanum copper lithium oxide (2/0.9/0.1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2ab 2ab'
_symmetry_space_group_name_H-M 'A b m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3813(1)
_cell_length_b 5.3192(1)
_cell_length_c 13.1028(1)
_cell_volume 375.1
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'Cu.9 La2 Li.1 O3.97'
_cod_database_code 1000264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
-x,-y,-z
x,-y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2-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
-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
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+ 8 f -0.0076(2) 0. 0.3619(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 0.900(4) 0 d
Li1 Li1+ 4 a 0. 0. 0. 0.100(4) 0 d
O1 O2- 8 d 0.25 0.25 -0.0070(1) 0.983(7) 0 d
O2 O2- 8 f 0.0348(2) 0. 0.1830(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.040
Li1+ 1.000
O2- -2.000
|
1000265.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000265.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_1000265
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 112
_journal_page_last 119
_journal_paper_doi 10.1016/0022-4596(89)90037-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Cu0.85 Li0.15 O3.97'
_chemical_formula_sum 'Cu0.85 La2 Li0.15 O3.97'
_chemical_name_systematic 'Lanthanum copper lithium oxide (2/.9/.2/4)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2ab 2ab'
_symmetry_space_group_name_H-M 'A b m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3617(1)
_cell_length_b 5.3147(1)
_cell_length_c 13.1066(1)
_cell_volume 373.5
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'Cu.85 La2 Li.15 O3.97'
_cod_database_code 1000265
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
-x,-y,-z
x,-y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2-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
-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
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+ 8 f -0.0066(2) 0. 0.3619(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 0.855(4) 0 d
Li1 Li1+ 4 a 0. 0. 0. 0.145(4) 0 d
O1 O2- 8 d 0.25 0.25 -0.0062(1) 0.987(6) 0 d
O2 O2- 8 f 0.0304(2) 0. 0.1827(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.110
Li1+ 1.000
O2- -2.000
|
1000266.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000266.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_1000266
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 112
_journal_page_last 119
_journal_paper_doi 10.1016/0022-4596(89)90037-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Cu0.75 Li0.25 O3.98'
_chemical_formula_sum 'Cu0.75 La2 Li0.25 O3.98'
_chemical_name_systematic 'Lanthanum copper lithium oxide (2/.8/.3/4)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2ab 2ab'
_symmetry_space_group_name_H-M 'A b m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3177(1)
_cell_length_b 5.3032(1)
_cell_length_c 13.1218(2)
_cell_volume 370.0
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Cu.75 La2 Li.25 O3.98'
_cod_database_code 1000266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
-x,-y,-z
x,-y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2-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
-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
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+ 8 f -0.0030(3) 0. 0.3621(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 0.748(3) 0 d
Li1 Li1+ 4 a 0. 0. 0. 0.252(3) 0 d
O1 O2- 8 d 0.25 0.25 -0.0025(3) 0.990(8) 0 d
O2 O2- 8 f 0.0168(4) 0. 0.1819(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.280
Li1+ 1.000
O2- -2.000
|
1000267.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000267.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_1000267
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 112
_journal_page_last 119
_journal_paper_doi 10.1016/0022-4596(89)90037-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Cu0.54 Li0.46 O4'
_chemical_formula_sum 'Cu0.54 La2 Li0.46 O4'
_chemical_name_systematic 'Lanthanum copper lithium oxide (2/.5/.5/4)'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-A 2 2'
_symmetry_space_group_name_H-M 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2636(2)
_cell_length_b 5.2580(2)
_cell_length_c 13.1460(2)
_cell_volume 363.8
_refine_ls_R_factor_all 0.086
_cod_original_formula_sum 'Cu.54 La2 Li.46 O4'
_cod_database_code 1000267
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,z
-x,y,-z
-x,-y,-z
-x,y,z
x,y,-z
x,-y,z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+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 i 0. 0. 0.3621(1) 1. 0 d
La2 La3+ 4 j 0.5 0.5 0.3621(1) 1. 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
Li1 Li1+ 2 c 0.5 0.5 0. 0.91(1) 0 d
Cu2 Cu3+ 2 c 0.5 0.5 0. 0.09(1) 0 d
O1 O2- 8 o 0.249(1) 0.234(1) 0. 1. 0 d
O2 O2- 4 i 0. 0. 0.1830(1) 1. 0 d
O3 O2- 4 j 0.5 0.5 0.1830(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu3+ 2.800
Li1+ 1.000
O2- -2.000
|
1000268.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000268.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_1000268
loop_
_publ_author_name
'Attfield, J P'
'Ferey, G'
_publ_section_title
;
Preparation and Crystal Structures of La~2~ Cu~1-x~ Li~x~ O~4~ Solid
Solutions and Evidence for a New Oxide with a defect K~2~ Ni F~4~
Structure: La~4~ Li~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 112
_journal_page_last 119
_journal_paper_doi 10.1016/0022-4596(89)90037-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'La2 Cu0.5 Li0.5 O4'
_chemical_formula_sum 'Cu0.5 La2 Li0.5 O4'
_chemical_name_systematic 'Lanthanum copper lithium oxide (2/.5/.5/4)'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-A 2 2'
_symmetry_space_group_name_H-M 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2517(9)
_cell_length_b 5.251(1)
_cell_length_c 13.1539(3)
_cell_volume 362.7
_refine_ls_R_factor_all 0.083
_cod_original_formula_sum 'Cu.5 La2 Li.5 O4'
_cod_database_code 1000268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,z
-x,y,-z
-x,-y,-z
-x,y,z
x,y,-z
x,-y,z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+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 i 0. 0. 0.3622(1) 1. 0 d
La2 La3+ 4 j 0.5 0.5 0.3622(1) 1. 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
Li1 Li1+ 2 c 0.5 0.5 0. 1. 0 d
O1 O2- 8 o 0.248(2) 0.233(4) 0. 1. 0 d
O2 O2- 4 i 0. 0. 0.1808(1) 1. 0 d
O3 O2- 4 j 0.5 0.5 0.1808(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu3+ 3.000
Li1+ 1.000
O2- -2.000
|
1000269.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000269.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_1000269
loop_
_publ_author_name
'Ferey, G'
'Renaudin, J'
'de Kozak, A'
'Mary, Y'
_publ_section_title
;
Crystal chemistry, plane nets and arabic mosaics: the structure of
CsBaCr~3~F~12~, a new MX~4~ network
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 181
_journal_page_last 190
_journal_volume 189
_journal_year 1989
_chemical_formula_structural 'Cs Ba Cr3 F12'
_chemical_formula_sum 'Ba Cr3 Cs F12'
_chemical_name_systematic
;
Caesium barium phyllo-dodecafluorotrichromate(III)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 124.32(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.184(4)
_cell_length_b 9.886(2)
_cell_length_c 15.037(5)
_cell_volume 2109.8
_refine_ls_R_factor_all 0.034
_cod_database_code 1000269
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 0.0124(2) 0.0002(3) 0.0065(2) 0.0122(2) 0.0022(3) 0.0131(3)
Cs1 0.0388(4) 0.0097(5) 0.0224(4) 0.0410(6) 0.0087(5) 0.0354(4)
Cr1 0.0087(7) -0.0008(6) 0.0077(6) 0.0085(7) -0.0008(6) 0.0145(8)
Cr2 0.0079(5) -0.0022(7) 0.0072(5) 0.0084(6) -0.0013(7) 0.0144(7)
Cr3 0.0062(6) 0.0002(6) 0.0062(6) 0.0069(7) 0.0002(5) 0.0139(8)
F1 0.0145(27) 0.0012(24) 0.0089(25) 0.0135(29) 0.0037(23) 0.0176(31)
F2 0.0173(29) 0.0024(26) 0.0206(28) 0.0098(28) 0.0056(23) 0.0342(37)
F3 0.0232(32) -0.0025(29) 0.0249(33) 0.0123(32) -0.0044(26) 0.0390(45)
F4 0.0160(27) -0.0025(28) 0.0162(29) 0.0082(27) -0.0022(23) 0.0333(40)
F5 0.0263(29) -0.0010(25) 0.0113(25) 0.0203(35) -0.0037(25) 0.0127(27)
F6 0.0229(28) -0.0054(26) 0.0060(25) 0.0277(40) -0.0006(26) 0.0130(28)
F7 0.0187(29) 0.0008(28) 0.0054(26) 0.0274(36) 0.0030(26) 0.0158(31)
F8 0.0283(34) 0.0002(27) 0.0085(28) 0.0257(36) -0.0011(29) 0.0103(30)
F9 0.0163(23) 0.0003(29) 0.0130(23) 0.0093(22) -0.0007(27) 0.0286(31)
F10 0.0166(28) 0.0036(24) 0.0054(24) 0.0175(30) 0.0034(24) 0.0112(29)
F11 0.0171(28) -0.0006(24) 0.0034(25) 0.0209(34) -0.0034(22) 0.0123(28)
F12 0.0198(37) 0. 0.0204(37) 0.0109(36) 0. 0.0333(48)
F13 0.0258(43) 0. 0.0348(46) 0.0156(55) 0. 0.0538(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
Ba1 Ba2+ 8 f 0.1290(1) 0.1300(1) 0.0007(1) 1. 0 d
Cs1 Cs1+ 8 f 0.1111(1) 0.3854(1) 0.4636(1) 1. 0 d
Cr1 Cr3+ 8 f 0.0995(1) 0.0538(2) 0.2385(1) 1. 0 d
Cr2 Cr3+ 8 f 0.2209(1) 0.3682(2) 0.2683(1) 1. 0 d
Cr3 Cr3+ 8 f 0.4056(1) 0.1843(2) 0.2714(1) 1. 0 d
F1 F1- 8 f 0.3134(4) 0.2344(6) 0.2996(5) 1. 0 d
F2 F1- 8 f 0.1977(4) 0.0118(6) 0.2202(6) 1. 0 d
F3 F1- 8 f 0.1403(4) 0.2357(6) 0.2691(6) 1. 0 d
F4 F1- 8 f 0.3742(4) 0.0031(6) 0.7626(5) 1. 0 d
F5 F1- 8 f 0.2776(4) 0.3942(6) 0.4152(4) 1. 0 d
F6 F1- 8 f 0.1665(4) 0.3445(7) 0.1220(5) 1. 0 d
F7 F1- 8 f 0.0227(4) 0.0839(7) 0.0898(5) 1. 0 d
F8 F1- 8 f 0.1732(5) 0.0122(7) 0.3845(5) 1. 0 d
F9 F1- 8 f 0.4475(3) 0.3704(7) 0.2909(5) 1. 0 d
F10 F1- 8 f 0.3210(4) 0.2016(6) 0.1207(5) 1. 0 d
F11 F1- 8 f 0.4942(4) 0.1679(6) 0.4186(5) 1. 0 d
F12 F1- 4 e 0. 0.6276(12) 0.25 1. 0 d
F13 F1- 4 e 0. 0.1090(11) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cs1+ 1.000
Cr3+ 3.000
F1- -1.000
|
1000270.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000270.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_1000270
loop_
_publ_author_name
'Benchrifa, R'
'de Pape, R'
_publ_section_title
;
Isotypism of the triclinic Tl~8~Mo~10~O~34~ and (NH~4~)~8~Mo~10~O~34~
molybdates
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 728
_journal_page_last 728
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Tl8 Mo10 O34'
_chemical_formula_sum 'Mo10 O34 Tl8'
_chemical_name_systematic 'Octathallium 34-oxo-decamolybdate'
_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 97.68(5)
_cell_angle_beta 118.76(5)
_cell_angle_gamma 99.81(5)
_cell_formula_units_Z 1
_cell_length_a 7.703(5)
_cell_length_b 10.703(7)
_cell_length_c 12.216(7)
_cell_volume 842.5
_cod_database_code 1000270
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
Mo1 Mo6+ 2 i 0.1064(3) 0.2390(2) 0.1731(2) 1. 0 d
Mo2 Mo6+ 2 i 0.4802(3) 0.5753(2) 0.2750(2) 1. 0 d
Mo3 Mo6+ 2 i 0.2380(3) 0.4773(2) 0.4244(2) 1. 0 d
Mo4 Mo6+ 2 i 0.6521(3) 0.8184(2) 0.5259(2) 1. 0 d
Mo5 Mo6+ 2 i -0.2237(3) -0.0651(2) 0.1731(2) 1. 0 d
O1 O2- 2 i 0.119(2) 0.297(1) 0.367(2) 1. 0 d
O2 O2- 2 i -0.058(3) 0.070(1) 0.150(2) 1. 0 d
O3 O2- 2 i 0.357(3) 0.177(1) 0.327(2) 1. 0 d
O4 O2- 2 i 0.305(2) 0.416(1) 0.276(2) 1. 0 d
O5 O2- 2 i 0.185(3) 0.213(2) 0.072(2) 1. 0 d
O6 O2- 2 i -0.095(3) 0.307(2) 0.103(2) 1. 0 d
O7 O2- 2 i 0.484(2) 0.609(1) 0.459(2) 1. 0 d
O8 O2- 2 i 0.549(3) 0.506(1) 0.167(2) 1. 0 d
O9 O2- 2 i 0.284(3) 0.631(2) 0.183(2) 1. 0 d
O10 O2- 2 i 0.273(2) 0.516(1) 0.577(2) 1. 0 d
O11 O2- 2 i 0.680(2) 0.728(1) 0.375(2) 1. 0 d
O12 O2- 2 i 0.046(3) 0.543(2) 0.330(2) 1. 0 d
O13 O2- 2 i 0.862(2) 0.952(1) 0.578(2) 1. 0 d
O14 O2- 2 i 0.434(3) 0.863(2) 0.427(2) 1. 0 d
O15 O2- 2 i -0.099(3) -0.187(2) 0.221(2) 1. 0 d
O16 O2- 2 i -0.299(3) -0.002(2) 0.279(2) 1. 0 d
O17 O2- 2 i -0.455(3) -0.135(2) 0.027(2) 1. 0 d
Tl1 Tl1+ 2 i 0.3549(2) 0.7320(1) 0.7801(1) 1. 0 d
Tl2 Tl1+ 2 i 0.2896(2) 0.9071(1) 0.1832(1) 1. 0 d
Tl3 Tl1+ 2 i 0.0986(2) 0.8151(1) 0.4752(1) 1. 0 d
Tl4 Tl1+ 2 i 0.1653(1) 0.4281(1) 0.9163(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
Tl1+ 1.000
|
1000271.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000271.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_1000271
loop_
_publ_author_name
'Benchrifa, R'
'de Pape, R'
_publ_section_title
;
Isotypism of the triclinic Tl~8~Mo~10~O~34~ and (NH~4~)~8~Mo~10~O~34~
molybdates
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 728
_journal_page_last 728
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(N H4)8 Mo10 O34'
_chemical_formula_sum 'H32 Mo10 N8 O34'
_chemical_name_systematic 'Octaammonium 34-oxo-decamolybdate'
_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 98.52(1)
_cell_angle_beta 119.87(1)
_cell_angle_gamma 99.18(1)
_cell_formula_units_Z 1
_cell_length_a 7.750(1)
_cell_length_b 11.038(1)
_cell_length_c 12.421(1)
_cell_volume 876.9
_cod_database_code 1000271
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Mo1 Mo6+ 2 i 0.0927(3) 0.2459(2) 0.1707(2) 1. 0 d
Mo2 Mo6+ 2 i 0.4589(3) 0.5765(2) 0.2770(2) 1. 0 d
Mo3 Mo6+ 2 i 0.2339(3) 0.4758(2) 0.4258(2) 1. 0 d
Mo4 Mo6+ 2 i 0.6425(3) 0.8097(2) 0.5373(2) 1. 0 d
Mo5 Mo6+ 2 i -0.2275(3) -0.0481(2) 0.1608(2) 1. 0 d
O1 O2- 2 i 0.109(1) 0.299(1) 0.360(1) 1. 0 d
O2 O2- 2 i -0.058(2) 0.074(2) 0.140(1) 1. 0 d
O3 O2- 2 i 0.354(1) 0.191(1) 0.317(1) 1. 0 d
O4 O2- 2 i 0.290(1) 0.421(1) 0.272(1) 1. 0 d
O5 O2- 2 i 0.164(2) 0.223(1) 0.059(1) 1. 0 d
O6 O2- 2 i -0.117(2) 0.303(1) 0.101(2) 1. 0 d
O7 O2- 2 i 0.474(1) 0.608(1) 0.461(1) 1. 0 d
O8 O2- 2 i 0.527(2) 0.511(1) 0.171(1) 1. 0 d
O9 O2- 2 i 0.254(2) 0.631(1) 0.181(1) 1. 0 d
O10 O2- 2 i 0.284(1) 0.509(1) 0.583(1) 1. 0 d
O11 O2- 2 i 0.659(1) 0.728(1) 0.383(1) 1. 0 d
O12 O2- 2 i 0.039(1) 0.541(1) 0.345(1) 1. 0 d
O13 O2- 2 i 0.844(2) 0.939(1) 0.584(2) 1. 0 d
O14 O2- 2 i 0.421(1) 0.853(1) 0.445(2) 1. 0 d
O15 O2- 2 i -0.111(2) -0.167(2) 0.210(1) 1. 0 d
O16 O2- 2 i -0.303(3) 0.018(2) 0.264(2) 1. 0 d
O17 O2- 2 i -0.450(2) -0.121(1) 0.016(2) 1. 0 d
N1 N3- 2 i 0.358(3) 0.724(2) 0.768(2) 1. 4 d
N2 N3- 2 i 0.293(3) 0.908(2) 0.199(2) 1. 4 d
N3 N3- 2 i 0.078(3) 0.825(2) 0.475(2) 1. 4 d
N4 N3- 2 i 0.179(3) 0.422(2) 0.091(2) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
N3- -3.000
|
1000272.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000272.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_1000272
loop_
_publ_author_name
'Courbion, G'
'Randrianohavy, J V'
'Rousseau, J J'
_publ_section_title
;
ESR Study of Cr^3+^ and Fe^3+^ Ions in K Ga F~4~ Single Crystals
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 285
_journal_page_last 292
_journal_paper_doi 10.1016/0022-4596(89)90016-9
_journal_volume 81
_journal_year 1989
_chemical_formula_structural 'K (Ga F4)'
_chemical_formula_sum 'F4 Ga K'
_chemical_name_systematic 'Potassium tetrafluorogallate'
_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 8
_cell_length_a 12.211(7)
_cell_length_b 7.496(2)
_cell_length_c 7.635(3)
_cell_volume 698.9
_refine_ls_R_factor_all 0.0256
_cod_database_code 1000272
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
Ga1 0.0100(1) -0.0004 0.0001 0.0051(1) 0.0001 0.0066(1)
K1 0.0224(2) 0. -0.0003(3) 0.0134(2) 0. 0.0161(2)
K2 0.0222(2) 0. .0000(3) 0.0141(2) 0. 0.0163(2)
F1 0.0360(7) 0.0021(4) -0.0002(3) 0.0186(5) -0.0004(5) 0.0072(4)
F2 0.0211(6) 0. -0.0031(5) 0.0060(5) 0. 0.0197(6)
F3 0.0208(6) 0. -0.0023(5) 0.0057(5) 0. 0.0198(7)
F4 0.0110(3) -0.0017(3) 0.0005(5) 0.0146(4) -0.0012(6) 0.0250(4)
F5 0.0111(3) -0.0020(3) 0.0005(4) 0.0143(4) 0.0019(5) 0.0209(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
Ga1 Ga3+ 8 d 0.2491 0.0004 0.1249 1. 0 d
K1 K1+ 4 c 0.518 0.75 0.1237(1) 1. 0 d
K2 K1+ 4 c 0.9747 0.25 0.1242(1) 1. 0 d
F1 F1- 8 d 0.7520(1) 0.0358(2) 0.1246(2) 1. 0 d
F2 F1- 4 c 0.2805(1) 0.75 0.1580(2) 1. 0 d
F3 F1- 4 c 0.2167(1) 0.25 0.0924(2) 1. 0 d
F4 F1- 8 d 0.1024(1) -0.0426(1) 0.1284(2) 1. 0 d
F5 F1- 8 d 0.3957(1) 0.0437(1) 0.1163(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
K1+ 1.000
F1- -1.000
|
1000273.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000273.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_1000273
loop_
_publ_author_name
'Jouanneaux, A'
'Leble, A'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
A neutron powder diffraction study of Rb~x~ (N H~4~)~1-x~ Al F~4~ mixed
compounds
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 1577
_journal_page_last 1588
_journal_paper_doi 10.1088/0953-8984/1/9/004
_journal_volume 1
_journal_year 1989
_chemical_formula_structural 'Rb0.07 (N H4)0.93 (Al F4)'
_chemical_formula_sum 'Al F4 H3.72 N0.93 Rb0.07'
_chemical_name_systematic
;
Rubidium ammonium tetrafluoroaluminate (.1/.9/1)
;
_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 5.0881(2)
_cell_length_b 5.0881(2)
_cell_length_c 12.7245(4)
_cell_volume 329.4
_refine_ls_R_factor_all 0.163
_cod_original_formula_sum 'H3.72 Al F4 N.93 Rb.07'
_cod_database_code 1000273
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_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 b 0. 0.5 0.25 0.93 0 d
Rb1 Rb1+ 4 b 0. 0.5 0.25 0.07 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1386(2) 1. 0 d
F2 F1- 8 h 0.2108(6) 0.7108(6) 0. 1. 0 d
H1 H1+ 32 m -0.0004(17) 0.3353(13) 0.2049(6) 0.465 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
H1+ 1.000
|
1000274.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000274.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_1000274
loop_
_publ_author_name
'Jouanneaux, A'
'Leble, A'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
A neutron powder diffraction study of Rb~x~ (N H~4~)~1-x~ Al F~4~ mixed
compounds
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 1577
_journal_page_last 1588
_journal_paper_doi 10.1088/0953-8984/1/9/004
_journal_volume 1
_journal_year 1989
_chemical_formula_structural 'Rb0.10 (N H4)0.90 (Al F4)'
_chemical_formula_sum 'Al F4 H3.6 N0.9 Rb0.1'
_chemical_name_systematic
;
Rubidium ammonium tetrafluoroaluminate (.1/.9/1)
;
_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 5.0893(1)
_cell_length_b 5.0893(1)
_cell_length_c 12.7177(3)
_cell_volume 329.4
_refine_ls_R_factor_all 0.141
_cod_original_formula_sum 'H3.6 Al F4 N.9 Rb.1'
_cod_database_code 1000274
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_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+ 4 b 0. 0.5 0.25 0.1 0 d
N1 N3- 4 b 0. 0.5 0.25 0.9 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1386(2) 1. 0 d
F2 F1- 8 h 0.2113(4) 0.7113(4) 0. 1. 0 d
H1 H1+ 32 m -0.0015(14) 0.3360(5) 0.2057(5) 0.45 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
N3- -3.000
Al3+ 3.000
F1- -1.000
H1+ 1.000
|
1000275.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000275.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_1000275
loop_
_publ_author_name
'Jouanneaux, A'
'Leble, A'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
A neutron powder diffraction study of Rb~x~ (N H~4~)~1-x~ Al F~4~ mixed
compounds
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 1577
_journal_page_last 1588
_journal_paper_doi 10.1088/0953-8984/1/9/004
_journal_volume 1
_journal_year 1989
_chemical_formula_structural 'Rb0.03 (N H4)0.97 (Al F4)'
_chemical_formula_sum 'Al F4 H3.88 N0.97 Rb0.03'
_chemical_name_systematic
;
Rubidium ammonium tetrafluoroaluminate (0.03/1/1)
;
_space_group_IT_number 135
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 135
_symmetry_space_group_name_Hall '-P 4c 2ab'
_symmetry_space_group_name_H-M 'P 42/m b c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.0569(1)
_cell_length_b 5.0569(1)
_cell_length_c 12.7091(3)
_cell_volume 325.0
_refine_ls_R_factor_all 0.1528
_cod_original_formula_sum 'H3.88 Al F4 N.97 Rb.03'
_cod_database_code 1000275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2+y,1/2+x,1/2+z
x,y,-z
-y,x,1/2-z
1/2+x,1/2-y,-z
1/2+y,1/2+x,1/2-z
-x,-y,-z
y,-x,1/2-z
1/2-x,1/2+y,-z
1/2-y,1/2-x,1/2-z
-x,-y,z
y,-x,1/2+z
1/2-x,1/2+y,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
Rb1 Rb1+ 4 b 0. 0. 0.25 0.03 0 d
N1 N3- 4 b 0. 0. 0.25 0.97 0 d
Al1 Al3+ 4 c 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0. 0.5 0.1389(1) 1. 0 d
F2 F1- 8 h 0.2937(123) 0.2966(14) 0. 1. 0 d
H1 H1+ 16 i -0.0004(10) 0.8295(8) 0.2036(3) 0.97 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
N3- -3.000
Al3+ 3.000
F1- -1.000
H1+ 1.000
|
1000276.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000276.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_1000276
loop_
_publ_author_name
'Jouanneaux, A'
'Leble, A'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
A neutron powder diffraction study of Rb~x~ (N H~4~)~1-x~ AL F~4~ mixed
compounds
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 1577
_journal_page_last 1588
_journal_paper_doi 10.1088/0953-8984/1/9/004
_journal_volume 1
_journal_year 1989
_chemical_formula_structural 'Rb0.07 (N H4)0.93 (Al F4)'
_chemical_formula_sum 'Al F4 H3.72 N0.93 Rb0.07'
_chemical_name_systematic
;
Rubidium ammonium tetrafluoroaluminate (.1/.9/1)
;
_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 5.0579(1)
_cell_length_b 5.0579(1)
_cell_length_c 12.7003(2)
_cell_volume 324.9
_refine_ls_R_factor_all 0.11
_cod_original_formula_sum 'H3.72 Al F4 N.93 Rb.07'
_cod_database_code 1000276
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_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 b 0. 0.5 0.25 0.93 0 d
Rb1 Rb1+ 4 b 0. 0.5 0.25 0.07 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1389(1) 1. 0 d
F2 F1- 8 h 0.2041(3) 0.7041(3) 0. 1. 0 d
H1 H1+ 32 m 0.0002(9) 0.3319(9) 0.2043(4) 0.465 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
H1+ 1.000
|
1000277.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000277.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_1000277
loop_
_publ_author_name
'Jouanneaux, A'
'Leble, A'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
A neutron powder diffraction study of Rb~x~ (N H~4~)~1-x~ Al F~4~ mixed
compounds
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 1577
_journal_page_last 1588
_journal_paper_doi 10.1088/0953-8984/1/9/004
_journal_volume 1
_journal_year 1989
_chemical_formula_structural 'Rb0.10 (N H4)0.90 (Al F4)'
_chemical_formula_sum 'Al F4 H3.6 N0.9 Rb0.1'
_chemical_name_systematic
;
Rubidium ammonium tetrafluoroaluminate (.1/.9/1)
;
_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 5.060(1)
_cell_length_b 5.060(1)
_cell_length_c 12.6977(3)
_cell_volume 325.1
_cod_original_formula_sum 'H3.6 Al F4 N.9 Rb.1'
_cod_database_code 1000277
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_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 b 0. 0.5 0.25 0.9 0 d
Rb1 Rb1+ 4 b 0. 0.5 0.25 0.1 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1395(2) 1. 0 d
F2 F1- 8 h 0.2042(3) 0.7042(3) 0. 1. 0 d
H1 H1+ 32 m 0.0005(9) 0.3326(9) 0.2046(4) 0.45 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
H1+ 1.000
|
1000278.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000278.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_1000278
loop_
_publ_author_name
'Renaudin, J'
'Ferey, G'
'Drillon, M'
'De Kozak, A'
'Samouel, M'
_publ_section_title
;
La structure magnetique du ferrimagnetique monodimensionnel Ba~7~ Cu
Fe~6~ F~34~ de type jarlite
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1217
_journal_page_last 1222
_journal_volume 308
_journal_year 1989
_chemical_formula_structural 'Ba7 Cu Fe6 F34'
_chemical_formula_sum 'Ba7 Cu F34 Fe6'
_chemical_name_systematic 'Heptabarium copper hexairon(III) 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 101.75(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.892(4)
_cell_length_b 11.331(1)
_cell_length_c 7.646(2)
_cell_volume 1432.8
_refine_ls_R_factor_all 0.109
_cod_database_code 1000278
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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2625(6) 0. 0.128(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1421(5) 0.3015(6) 0.300(1) 1. 0 d
Cu1 Cu2+ 2 d 0. 0.5 0.5 1. 0 d
Fe1 Fe3+ 4 i 0.1738(4) 0. 0.5427(9) 1. 0 d
Fe2 Fe3+ 8 j 0.1098(3) 0.2411(4) 0.8009(7) 1. 0 d
F1 F1- 8 j 0.3812(5) 0.1342(7) 0.031(1) 1. 0 d
F2 F1- 8 j 0.1344(4) 0.1303(7) 0.995(1) 1. 0 d
F3 F1- 8 j 0.2770(4) 0.2449(8) 0.197(1) 1. 0 d
F4 F1- 8 j -0.0011(5) 0.2079(6) 0.803(1) 1. 0 d
F5 F1- 8 j 0.4175(4) 0.1403(7) 0.389(1) 1. 0 d
F6 F1- 8 j 0.1083(4) 0.1255(8) 0.617(1) 1. 0 d
F7 F1- 8 j 0.2376(5) 0.1171(6) 0.456(1) 1. 0 d
F8 F1- 4 i 0.2531(6) 0. 0.760(2) 1. 0 d
F9 F1- 4 i 0.1130(7) 0. 0.303(2) 1. 0 d
F10 F1- 4 i 0.4394(7) 0. 0.681(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000279.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000279.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_1000279
loop_
_publ_author_name
'Fourquet, J L'
'Gillet, P A'
'Le, Bail A'
_publ_section_title
;
Li/H topotactic exchange on beta-Li(1-x) Nb(1-x) Wx O3 (O <= x <= 0.5):
the series H(1-x)Nb(1-x)WxO3
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1253
_journal_page_last 1260
_journal_paper_doi 10.1016/0025-5408(88)90113-4
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'H0.6 (Nb0.6 W0.4) O3'
_chemical_formula_sum 'H0.6 Nb0.6 O3 W0.4'
_chemical_name_systematic
;
Hydrogen niobium tungsten oxide (.6/.6/.4/3)
;
_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 7.5875(2)
_cell_length_b 7.5875(2)
_cell_length_c 7.5875(2)
_cell_volume 436.8
_refine_ls_R_factor_all 0.0369
_cod_original_formula_sum 'H.6 Nb.6 O3 W.4'
_cod_database_code 1000279
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 0.6 0 d
W1 W6+ 8 c 0.25 0.25 0.25 0.4 0 d
O1 O2- 24 g 0. 0.210(2) 0.294(2) 1. 0 d
H1 H1+ 8 c -1. -1. -1. 0.6 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1000280.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-14 20:05:30 +0200 (Tue, 14 Nov 2023) $
#$Revision: 287588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000280.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_1000280
loop_
_publ_author_name
'Ostorero, J'
'Leblanc, M'
_publ_section_title 'Room temperature structure of La~2~O~2~S~2~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1376
_journal_page_last 1378
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'La2 O2 S2'
_chemical_formula_sum 'La2 O2 S2'
_chemical_name_systematic 'Lanthanum oxide sulfide (2/2/2)'
_space_group_IT_number 64
_space_group_name_Hall '-C 2ac 2'
_space_group_name_H-M_alt 'C m c e'
_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 e'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.215(2)
_cell_length_b 5.943(1)
_cell_length_c 5.938(1)
_cell_volume 466.4
_refine_ls_R_factor_all 0.017
_cod_original_sg_symbol_H-M 'C m c a'
_cod_database_code 1000280
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
La1 0.0052(1) 0. 0. 0.0053(1) -0.0001(1) 0.0045(1)
S1 0.0087(2) 0. 0. 0.0098(3) 0.0002(4) 0.0091(3)
O1 0.0075(8) 0. 0.0001(7) 0.0066(9) 0. 0.0069(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
La1 La3+ 8 d 0.3392(1) 0. 0. 1. 0 d
S1 S1- 8 f 0. 0.3750(2) 0.3747(2) 1. 0 d
O1 O2- 8 e 0.25 0.2446(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
S1- -1.000
O2- -2.000
_database_code_amcsd 0010166
|
1000281.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000281.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_1000281
loop_
_publ_author_name
'Crosnier, M P'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
_publ_section_title
;
Preparation and crystal structure of CsSb~2~PO~8~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 529
_journal_page_last 538
_journal_volume 26
_journal_year 1989
_chemical_formula_structural 'Cs (P Sb2 O8)'
_chemical_formula_sum 'Cs O8 P Sb2'
_chemical_name_systematic 'Caesium tecto-phosphatodiantimonate'
_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 120.42(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.165(4)
_cell_length_b 7.154(2)
_cell_length_c 13.677(4)
_cell_volume 1532.7
_refine_ls_R_factor_all 0.032
_cod_database_code 1000281
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 0.0258(2) 0. 0.0097(1) 0.0130(2) 0. 0.0170(1)
Cs2 0.0421(2) 0. 0.0155(1) 0.0148(2) 0. 0.0200(2)
Sb1 0.00465(6) 0.00050(7) 0.00209(4) 0.0046(1) 0.00033(8) 0.00329(6)
Sb2 0.0034(1) 0. 0.00137(7) 0.0060(1) 0. 0.00219(9)
Sb3 0.0038(1) 0. 0.00206(7) 0.0068(2) 0. 0.00334(9)
P1 0.0056(4) 0. 0.0007(3) 0.0078(6) 0. 0.0015(4)
P2 0.0051(4) 0. 0.0017(3) 0.0077(6) 0. 0.0025(4)
O1 0.0080(8) 0.002(1) 0.0070(6) 0.009(1) 0.0002(1) 0.0121(9)
O2 0.007(1) 0. 0.0041(8) 0.016(2) 0. 0.004(1)
O3 0.009(1) 0. 0.0033(9) 0.015(2) 0. 0.005(1)
O4 0.010(1) 0. 0.004(1) 0.005(2) 0. 0.012(1)
O5 0.012(1) -0.003(1) 0.0043(7) 0.009(1) -0.001(1) 0.0065(9)
O6 0.007(1) 0. 0.004(1) 0.006(2) 0. 0.010(1)
O7 0.007(1) 0. 0.0027(9) 0.021(3) 0. 0.005(1)
O8 0.0087(9) -0.003(1) 0.0067(6) 0.011(1) -0.003(1) 0.0104(9)
O9 0.0084(9) .000(1) 0.0061(6) 0.008(1) 0.001(1) 0.0104(9)
O10 0.011(1) 0.001(1) 0.0030(7) 0.005(1) 0.016(9) 0.0063(9)
O11 0.011(1) 0. 0.001(1) 0.024(3) 0. 0.004(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
Cs1 Cs1+ 4 i 0.13606(3) 0. 0.41426(4) 1. 0 d
Cs2 Cs1+ 4 i 0.88973(4) 0. 0.07220(5) 1. 0 d
Sb1 Sb5+ 8 j 0.29432(2) 0.24897(4) 0.26932(2) 1. 0 d
Sb2 Sb5+ 4 i 0.54917(2) 0. 0.76370(3) 1. 0 d
Sb3 Sb5+ 4 i 0.62668(2) 0. 0.26998(3) 1. 0 d
P1 P5+ 4 i 0.6587(1) 0. 0.0621(1) 1. 0 d
P2 P5+ 4 i 0.60733(9) 0. 0.4959(1) 1. 0 d
O1 O2- 8 j 0.3816(2) 0.2069(5) 0.2300(3) 1. 0 d
O2 O2- 4 i 0.5129(3) 0. 0.4073(3) 1. 0 d
O3 O2- 4 i 0.5964(3) 0. 0.1065(4) 1. 0 d
O4 O2- 4 i 0.2484(3) 0. 0.2261(4) 1. 0 d
O5 O2- 8 j 0.7156(2) 0.1758(5) 0.1043(2) 1. 0 d
O6 O2- 4 i 0.8388(3) 0. 0.3096(4) 1. 0 d
O7 O2- 4 i 0.6623(3) 0. 0.4395(4) 1. 0 d
O8 O2- 8 j 0.7063(2) 0.2034(6) 0.3074(2) 1. 0 d
O9 O2- 8 j 0.5349(2) 0.1789(5) 0.2402(2) 1. 0 d
O10 O2- 8 j 0.3727(2) 0.1768(5) 0.4319(2) 1. 0 d
O11 O2- 4 i 0.3892(3) 0. 0.0647(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Sb5+ 5.000
P5+ 5.000
O2- -2.000
|
1000282.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000282.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_1000282
loop_
_publ_author_name
'Benchrifa, R'
'Leblanc, M'
'De Pape, R'
_publ_section_title
;
Synthesis and crystal structure of two polymorphs of
(NH~4~)~2~Mo~4~O~13~, orthorhombic (o) and triclinic
(t)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 593
_journal_page_last 601
_journal_volume 26
_journal_year 1989
_chemical_formula_structural '(N H4)2 (Mo4 O13)'
_chemical_formula_sum 'H8 Mo4 N2 O13'
_chemical_name_systematic 'Diammonium catena-tetramolybdate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.647(3)
_cell_length_b 15.414(7)
_cell_length_c 18.994(8)
_cell_volume 2238.8
_refine_ls_R_factor_all 0.032
_cod_database_code 1000282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_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
Mo1 Mo6+ 8 c 0.29076(5) 0.35962(2) 0.39905(2) 1. 0 d
Mo2 Mo6+ 8 c 0.07722(4) 0.22030(2) 0.24880(2) 1. 0 d
Mo3 Mo6+ 8 c 0.17011(4) 0.42915(2) 0.24363(2) 1. 0 d
Mo4 Mo6+ 8 c 0.11473(4) 0.06620(2) 0.38988(2) 1. 0 d
O1 O2- 8 c 0.4346(4) 0.1187(2) 0.0771(2) 1. 0 d
O2 O2- 8 c 0.0580(5) 0.1548(2) 0.1777(2) 1. 0 d
O3 O2- 8 c 0.4244(4) 0.0125(2) 0.1958(2) 1. 0 d
O4 O2- 8 c 0.3802(4) 0.4250(2) 0.2082(2) 1. 0 d
O5 O2- 8 c 0.3659(4) 0.2278(2) 0.2175(2) 1. 0 d
O6 O2- 8 c 0.1713(4) 0.1440(2) 0.3174(2) 1. 0 d
O7 O2- 8 c 0.0706(4) 0.3320(2) 0.1948(2) 1. 0 d
O8 O2- 8 c 0.3959(5) 0.2707(2) 0.4316(2) 1. 0 d
O9 O2- 8 c 0.1891(4) 0.3200(2) 0.3137(2) 1. 0 d
O10 O2- 8 c 0.2188(4) 0.4771(2) 0.3317(2) 1. 0 d
O11 O2- 8 c 0.4505(4) 0.4480(2) 0.4226(2) 1. 0 d
O12 O2- 8 c 0.2748(4) 0.0862(2) 0.4511(2) 1. 0 d
O13 O2- 8 c 0.1142(5) 0.3735(2) 0.4543(2) 1. 0 d
N1 N3- 8 c 0.2692(7) 0.2836(3) 0.0678(3) 1. 4 d
N2 N3- 8 c 0.1233(6) 0.0223(3) 0.0797(3) 1. 4 d
H1 H1+ 8 c -0.19(1) 0.235(8) 0.419(6) 1. 0 d
H2 H1+ 8 c -0.20(1) 0.317(8) 0.411(6) 1. 0 d
H3 H1+ 8 c -0.23(1) 0.337(6) 0.473(6) 1. 0 d
H4 H1+ 8 c -0.29(1) 0.213(7) 0.455(5) 1. 0 d
H5 H1+ 8 c 0.42(1) 0.482(7) 0.116(5) 1. 0 d
H6 H1+ 8 c 0.36(1) 0.485(8) 0.052(6) 1. 0 d
H7 H1+ 8 c 0.29(1) 0.536(8) 0.092(5) 1. 0 d
H8 H1+ 8 c -0.39(1) 0.058(7) 0.452(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000283.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000283.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_1000283
loop_
_publ_author_name
'Benchrifa, R'
'Leblanc, M'
'De Pape, R'
_publ_section_title
;
Synthesis and crystal structure of two polymorphs of
(NH~4~)~2~Mo~4~O~13~, orthorhombic (o) and triclinic
(t)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 593
_journal_page_last 601
_journal_volume 26
_journal_year 1989
_chemical_formula_structural '(N H4)2 (Mo4 O13)'
_chemical_formula_sum 'H8 Mo4 N2 O13'
_chemical_name_systematic 'Diammonium catena-tetramolybdate'
_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 104.61(2)
_cell_angle_beta 106.05(2)
_cell_angle_gamma 109.67(2)
_cell_formula_units_Z 2
_cell_length_a 8.264(4)
_cell_length_b 8.344(4)
_cell_length_c 10.245(5)
_cell_volume 590.9
_refine_ls_R_factor_all 0.022
_cod_database_code 1000283
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
Mo1 Mo6+ 2 i 0.77336(3) 0.46037(2) 0.96321(2) 1. 0 d
Mo2 Mo6+ 2 i 0.05822(3) -0.1215 0.27210(2) 1. 0 d
Mo3 Mo6+ 2 i 0.08201(3) 0.49798(3) 0.29260(2) 1. 0 d
Mo4 Mo6+ 2 i 0.22343(3) 0.14961(3) 0.05274(2) 1. 0 d
O1 O2- 2 i 0.0685(2) -0.0201(2) 0.1161(2) 1. 0 d
O2 O2- 2 i -0.2200(2) -0.3046(2) 0.0692(2) 1. 0 d
O3 O2- 2 i -0.4530(3) -0.6634(3) -0.1618(2) 1. 0 d
O4 O2- 2 i -0.0225(3) -0.6549(3) 0.3604(2) 1. 0 d
O5 O2- 2 i 0.0978(2) -0.3523(2) 0.1331(2) 1. 0 d
O6 O2- 2 i 0.1248(3) -0.6411(2) 0.1403(2) 1. 0 d
O7 O2- 2 i -0.0499(3) -0.0085(3) 0.3488(2) 1. 0 d
O8 O2- 2 i -0.2908(3) -0.0131(3) 0.0504(3) 1. 0 d
O9 O2- 2 i -0.0044(3) -0.3131(2) 0.3443(2) 1. 0 d
O10 O2- 2 i 0.2919(3) 0.0087(3) 0.3834(2) 1. 0 d
O11 O2- 2 i 0.3086(3) -0.3805(3) 0.4224(2) 1. 0 d
O12 O2- 2 i -0.2140(3) -0.6245(2) 0.1022(2) 1. 0 d
O13 O2- 2 i -0.4203(3) -0.2766(3) -0.2119(2) 1. 0 d
N1 N3- 2 i -0.6269(4) -0.0736(4) -0.3102(3) 1. 4 d
N2 N3- 2 i -0.6862(4) -0.6448(4) -0.4219(3) 1. 4 d
H1 H1+ 2 i 0.270(9) 0.886(8) 0.6851(7) 1. 0 d
H2 H1+ 2 i 0.564(8) 0.900(8) 0.2789(7) 1. 0 d
H3 H1+ 2 i 0.567(8) 0.082(8) 0.3628(6) 1. 0 d
H4 H1+ 2 i 0.582(8) 0.026(8) 0.2106(7) 1. 0 d
H5 H1+ 2 i 0.304(8) 0.435(8) 0.5317(7) 1. 0 d
H6 H1+ 2 i 0.372(8) 0.277(8) 0.5435(7) 1. 0 d
H7 H1+ 2 i 0.200(8) 0.286(8) 0.5743(6) 1. 0 d
H8 H1+ 2 i 0.612(9) 0.627(9) 0.3529(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1000284.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000284.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_1000284
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Synthesis and Single-Crystal Refinement of Ba~2~ Y~2~ Cu Pt O~8~
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1023
_journal_page_last 1029
_journal_paper_doi 10.1209/0295-5075/4/9/012
_journal_volume 4
_journal_year 1987
_chemical_formula_structural 'Ba2 Y2 Cu Pt O8'
_chemical_formula_sum 'Ba2 Cu O8 Pt Y2'
_chemical_name_systematic
;
Dibarium diyttrium copper platinum(IV) oxide
;
_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 13.207(2)
_cell_length_b 5.680(2)
_cell_length_c 10.321(2)
_cell_volume 774.2
_refine_ls_R_factor_all 0.05
_cod_database_code 1000284
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
Pt1 0.0019(1) 0. -0.0004(1) 0.0075(1) 0. 0.0041(1)
Ba1 0.0057(2) 0. -0.0006(1) 0.0102(2) 0. 0.0080(2)
Ba2 0.0065(2) 0. 0.0004(1) 0.0111(2) 0. 0.0079(2)
Cu1 0.0055(4) 0. -0.0006(3) 0.0089(4) 0. 0.0045(3)
Y1 0.0037(3) 0. -0.0003(2) 0.0080(3) 0. 0.0047(3)
Y2 0.0031(3) 0. -0.0001(2) 0.0084(3) 0. 0.0046(3)
O1 0.0114(17) -0.0012(14) -0.0019(13) 0.0103(14) 0.0013(13) 0.0141(19)
O2 0.0129(19) 0.0009(14) 0.0028(13) 0.0130(16) -0.0043(15) 0.0106(16)
O3 0.0050(22) 0. -0.0011(17) 0.0149(25) 0. 0.0114(24)
O4 0.0108(17) -0.0036(16) 0.0028(14) 0.0186(20) 0.0008(17) 0.0116(17)
O5 0.0118(27) 0. 0.0118(27) 0.0195(29) 0.003(2) 0.0101(25)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pt1 Pt4+ 4 c 0.6936 0.25 0.4669 1. 0 d
Ba1 Ba2+ 4 c 0.7064 0.25 0.8134(1) 1. 0 d
Ba2 Ba2+ 4 c 0.4226 0.25 0.4087(1) 1. 0 d
Cu1 Cu2+ 4 c 0.4606(1) 0.25 0.7312(1) 1. 0 d
Y1 Y3+ 4 c 0.4173(1) 0.25 0.0157(1) 1. 0 d
Y2 Y3+ 4 c 0.1423(1) 0.25 0.3125(1) 1. 0 d
O1 O2- 8 d 0.4929(4) 0.4921(9) 0.8624(5) 1. 0 d
O2 O2- 8 d 0.1143(4) 0.0064(9) 0.1373(5) 1. 0 d
O3 O2- 4 c 0.7954(5) 0.25 0.3147(7) 1. 0 d
O4 O2- 8 d 0.2826(4) 0.0093 0.9426(5) 1. 0 d
O5 O2- 4 c 0.5892(6) 0.25 0.6081(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt4+ 4.000
Ba2+ 2.000
Cu2+ 2.000
Y3+ 3.000
O2- -2.000
|
1000285.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000285.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_1000285
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Domenges, B'
'Laligant, Y'
'Lebail, A'
'Ferey, G'
'Raveau, B'
_publ_section_title
;
Electron microscopy study of the superconductor "Bi~2~ Sr~2~ Ca Cu~2~
O~8~"
;
_journal_coden_ASTM MPLBET
_journal_name_full 'Modern Physics Letters B'
_journal_page_first 491
_journal_page_last 500
_journal_paper_doi 10.1142/S0217984988000060
_journal_volume 2
_journal_year 1988
_chemical_formula_structural 'Bi2 Sr2 Ca Cu2 O8'
_chemical_formula_sum 'Bi2 Ca Cu2 O8 Sr2'
_chemical_name_systematic
;
Dibismuth distrontium calcium dicopper oxide
;
_space_group_IT_number 66
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 66
_symmetry_space_group_name_Hall '-A 2a 2'
_symmetry_space_group_name_H-M 'A m a a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4054
_cell_length_b 5.4016
_cell_length_c 30.7152
_cell_volume 896.8
_refine_ls_R_factor_all 0.08
_cod_database_code 1000285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,-z
1/2-x,-y,z
-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
-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
Bi1 0.054 0. 0. 0.008 0. 0.033
Sr1 0.095 0. 0. 0.01 0. 0.068
Cu1 0. 0. 0. 0. 0. 0.096
Ca1 0.099 0. 0. 0.03 0. 0.158
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 m 0.052(3) 0.2745(7) 0.0524(2) 0.5 0 d
Sr1 Sr2+ 8 l 0. 0.75 0.3597(4) 1. 0 d
Cu1 Cu2+ 8 l 0.5 0.75 0.3033(6) 1. 0 d
Ca1 Ca2+ 4 f 0.5 0.25 0.25 1. 0 d
O1 O2- 8 h 0.75 0. 0.201(5) 1. 0 d
O2 O2- 8 h 0.25 0.5 0.201(5) 1. 0 d
O3 O2- 8 l 0. 0.25 0.385(2) 1. 0 d
O4 O2- 8 l 0.5 0.27 0.0524 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
Ca2+ 2.000
O2- -2.000
|
1000286.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000286.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_1000286
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
The crystal structure of $-alpha-SrZn~2~(PO~4~)~2~: a hurlbutite type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 164
_journal_page_last 168
_journal_paper_doi 10.1016/S0022-4596(05)80072-6
_journal_volume 85
_journal_year 1990
_chemical_formula_structural 'Sr Zn2 (P O4)2'
_chemical_formula_sum 'O8 P2 Sr Zn2'
_chemical_name_systematic 'Strontium dizinc bis(phosphate)'
_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 92.293(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.3232(4)
_cell_length_b 9.5101(4)
_cell_length_c 9.0317(4)
_cell_volume 714.3
_refine_ls_R_factor_all 0.026
_cod_database_code 1000286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0104(1) -0.0007(1) 0.0010(1) 0.0087(1) 0.0002(1) 0.0109(1)
Zn1 0.0115(1) -0.0016(1) 0.0008(1) 0.0103(1) -0.0001(1) 0.0100(1)
Zn2 0.0100(1) 0.0006(1) 0.0010(1) 0.0085(1) 0.0005(1) 0.0100(1)
P1 0.0084(2) -0.0005(1) 0.0012(1) 0.0071(2) -0.0004(1) 0.0080(2)
P2 0.0082(2) -0.0006(1) 0.0012(1) 0.0084(2) -0.0010(1) 0.0068(2)
O1 0.0158(7) .0000(5) 0.0016(5) 0.0100(5) 0.0023(4) 0.0110(6)
O2 0.0145(6) 0.0019(5) 0.0055(5) 0.0125(6) 0.0008(4) 0.0109(6)
O3 0.0099(6) -0.0003(5) -0.0007(5) 0.0233(8) 0.0009(5) 0.0110(6)
O4 0.0145(6) 0.0027(5) 0.0044(5) 0.0097(5) 0.0034(5) 0.0154(6)
O5 0.0150(6) 0.0029(5) 0.0003(5) 0.0125(6) -0.0014(5) 0.0101(6)
O6 0.0146(7) 0.0014(5) -0.0024(5) 0.0111(6) -0.0035(5) 0.0147(6)
O7 0.0091(6) 0.0025(5) 0.0001(5) 0.0180(7) 0.0072(6) 0.0218(8)
O8 0.0164(7) 0.0023(5) 0.0071(5) 0.0091(5) 0.0031(5) 0.0141(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0.2456 0.0819 0.6074 1. 0 d
Zn1 Zn2+ 4 e 0.5739 0.5711 0.2887 1. 0 d
Zn2 Zn2+ 4 e 0.9195 0.3197 0.451 1. 0 d
P1 P5+ 4 e 0.5428(1) 0.2941(1) 0.4314(1) 1. 0 d
P2 P5+ 4 e 0.0576(1) 0.0847(1) 0.2507(1) 1. 0 d
O1 O2- 4 e 0.4746(2) 0.3866(2) 0.3024(2) 1. 0 d
O2 O2- 4 e 0.4178(2) 0.2059(2) 0.0528(2) 1. 0 d
O3 O2- 4 e 0.2276(2) 0.0621(2) 0.3200(2) 1. 0 d
O4 O2- 4 e 0.0174(2) 0.4490(2) 0.3135(2) 1. 0 d
O5 O2- 4 e 0.0637(2) 0.3033(2) 0.6287(2) 1. 0 d
O6 O2- 4 e 0.5658(2) 0.1413(2) 0.3796(2) 1. 0 d
O7 O2- 4 e 0.6999(2) 0.1407(2) 0.9909(2) 1. 0 d
O8 O2- 4 e 0.9510(2) 0.3729(2) 0.8793(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1000287.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000287.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_1000287
loop_
_publ_author_name
'Crosnier, M P'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
_publ_section_title
;
Synthesis and structure of a novel polysilicate
Cs~4~(NbO)~2~(Si~8~O~21~)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 435
_journal_page_last 442
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Cs4 (Nb O)2 (Si8 O21)'
_chemical_formula_sum 'Cs4 Nb2 O23 Si8'
_chemical_name_systematic
;
Tetracaesium bis(oxoniobium) catena-octasilicate
;
_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 77.16(2)
_cell_angle_beta 89.95(2)
_cell_angle_gamma 72.02(2)
_cell_formula_units_Z 1
_cell_length_a 7.016(2)
_cell_length_b 7.840(2)
_cell_length_c 11.066(2)
_cell_volume 563.0
_refine_ls_R_factor_all 0.03
_cod_database_code 1000287
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
Cs1 0.0140(3) -0.0047(2) 0.0001(2) 0.0225(3) 0.0028(2) 0.0147(3)
Cs2 0.0162(3) -0.0066(2) 0.0011(2) 0.0230(3) -0.0042(2) 0.0164(3)
Nb1 0.0068(3) -0.0027(2) 0.0010(2) 0.0065(3) -0.0014(3) 0.0066(3)
Si1 0.008(1) -0.0017(8) 0.0008(9) 0.007(1) -0.0026(9) 0.008(1)
Si2 0.005(1) -0.0029(8) 0.0004(9) 0.011(1) -0.0015(9) 0.007(1)
Si3 0.007(2) -0.0029(8) 0.0018(9) 0.011(1) -0.0032(9) 0.008(1)
Si4 0.006(1) -0.0009(8) 0.0004(9) 0.008(1) -0.0010(9) 0.008(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
Cs1 Cs1+ 2 i 0.2095(1) 0.2096(1) 0.01373(7) 1. 0 d
Cs2 Cs1+ 2 i 0.1750(1) 0.2818(1) 0.36388(7) 1. 0 d
Nb1 Nb5+ 2 i 0.7053(1) 0.2591(1) 0.18545(9) 1. 0 d
Si1 Si4+ 2 i 0.6488(4) 0.2962(4) 0.5012(3) 1. 0 d
Si2 Si4+ 2 i 0.4339(4) 0.1404(4) 0.7125(3) 1. 0 d
Si3 Si4+ 2 i 0.6605(4) 0.3301(4) 0.8693(3) 1. 0 d
Si4 Si4+ 2 i 0.9945(4) 0.1883(4) 0.7047(3) 1. 0 d
O1 O2- 1 h 0.5 0.5 0.5 1. 0 d
O2 O2- 2 i 0.700(2) 0.219(1) 0.0099(7) 1. 0 d
O3 O2- 2 i 0.862(1) 0.265(1) 0.5714(7) 1. 0 d
O4 O2- 2 i 0.545(1) 0.153(1) 0.5832(7) 1. 0 d
O5 O2- 2 i 0.872(1) 0.3003(9) 0.8011(7) 1. 0 d
O6 O2- 2 i 0.194(1) 0.253(1) 0.6769(7) 1. 0 d
O7 O2- 2 i 0.952(1) 0.030(1) 0.2415(7) 1. 0 d
O8 O2- 2 i 0.562(1) 0.550(1) 0.8512(7) 1. 0 d
O9 O2- 2 i 0.146(1) 0.597(1) 0.8478(7) 1. 0 d
O10 O2- 2 i 0.533(1) 0.067(1) 0.2195(7) 1. 0 d
O11 O2- 2 i 0.482(1) 0.750(1) 0.2020(7) 1. 0 d
O12 O2- 2 i 0.317(1) 0.739(1) 0.6341(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 5.000
Si4+ 4.000
O2- -2.000
|
1000288.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000288.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_1000288
loop_
_publ_author_name
'Renaudin, A'
'Ferey, G'
'Kozak, A de'
'Samouel, M'
_publ_section_title
;
Polymorphic Ba~3~AlF~9~ : crystal structure of form I
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 571
_journal_page_last 580
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Ba3 Al F9'
_chemical_formula_sum 'Al Ba3 F9'
_chemical_name_systematic 'Tribarium aluminium 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 8
_cell_length_a 19.706(2)
_cell_length_b 5.599(1)
_cell_length_c 15.173(2)
_cell_volume 1674.1
_refine_ls_R_factor_all 0.048
_cod_database_code 1000288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0136(13) 0. -0.0012(9) 0.0205(14) 0. 0.0076(11)
Ba2 0.0125(12) 0. 0.0008(10) 0.0135(13) 0. 0.0068(11)
Ba3 0.0127(12) 0. 0.0039(10) 0.0209(14) 0. 0.0108(11)
Ba4 0.0137(12) 0. .000(1) 0.0153(13) 0. 0.0074(11)
Ba5 0.0124(12) 0. -0.0005(10) 0.0123(13) 0. 0.0077(10)
Ba6 0.0141(11) 0. -0.0018(10) 0.0145(12) 0. 0.0055(10)
Al1 0.0068(54) 0. -0.0007(45) 0.0165(66) 0. 0.0088(51)
Al2 0.0178(62) 0. -0.0040(54) 0.0146(61) 0. 0.0079(54)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.1079(1) 0.25 0.1904(2) 1. 0 d
Ba2 Ba2+ 4 c 0.2426(1) 0.25 0.7881(2) 1. 0 d
Ba3 Ba2+ 4 c 0.3221(1) 0.25 0.5061(1) 1. 0 d
Ba4 Ba2+ 4 c 0.0310(1) 0.25 0.9075(1) 1. 0 d
Ba5 Ba2+ 4 c 0.3162(1) 0.25 0.0729(2) 1. 0 d
Ba6 Ba2+ 4 c 0.9967(1) 0.25 0.6233(1) 1. 0 d
Al1 Al3+ 4 c 0.1189(5) 0.25 0.4292(8) 1. 0 d
Al2 Al3+ 4 c 0.3876(6) 0.25 0.2787(7) 1. 0 d
F1 F1- 4 c 0.4726(12) 0.25 0.3193(17) 1. 0 d
F2 F1- 4 c 0.3004(11) 0.25 0.2531(15) 1. 0 d
F3 F1- 4 c 0.1886(11) 0.25 0.5061(14) 1. 0 d
F4 F1- 4 c 0.0460(12) 0.25 0.3563(16) 1. 0 d
F5 F1- 4 c 0.2246(12) 0.25 0.9606(16) 1. 0 d
F6 F1- 4 c 0.4433(11) 0.25 0.7237(14) 1. 0 d
F7 F1- 8 d 0.2137(7) 0.9947(26) 0.1441(9) 1. 0 d
F8 F1- 8 d 0.0737(7) 0.0017(29) 0.0458(10) 1. 0 d
F9 F1- 8 d 0.3664(8) 0.0263(31) 0.3567(10) 1. 0 d
F10 F1- 8 d 0.0789(7) 0.0226(30) 0.4936(9) 1. 0 d
F11 F1- 8 d 0.1568(8) 0.0222(36) 0.3593(10) 1. 0 d
F12 F1- 8 d 0.4025(9) 0.0264(37) 0.1964(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000289.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000289.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_1000289
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
NaSr~2~CrF~8~: a new structure with two "independent F^-^"
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 344
_journal_page_last 349
_journal_paper_doi 10.1016/0022-4596(90)90036-W
_journal_volume 87
_journal_year 1990
_chemical_formula_structural 'Na Sr2 (Cr F6) F2'
_chemical_formula_sum 'Cr F8 Na Sr2'
_chemical_name_systematic
;
Sodium distrontium hexafluorochromate(III) difluoride
;
_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 112.03(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7388(6)
_cell_length_b 6.2756(5)
_cell_length_c 14.827(2)
_cell_volume 667.5
_refine_ls_R_factor_all 0.04
_cod_database_code 1000289
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0099(1) -0.0003(1) 0.0040(1) 0.0084(2) 0.0007(1) 0.0090(2)
Sr2 0.0081(1) 0.0008(1) 0.0039(1) 0.0096(1) 0.0004(1) 0.0085(1)
Cr1 0.0096(2) -0.0005(1) 0.0034(2) 0.0070(2) -0.0002(1) 0.0060(2)
Na1 0.0231(8) 0.0022(6) 0.0059(6) 0.0201(8) 0.0042(6) 0.0139(7)
F1 0.0139(8) 0.0032(7) 0.0058(7) 0.0193(10) -0.0005(7) 0.0097(8)
F2 0.0107(7) -0.0004(6) 0.0036(7) 0.0110(8) -0.0001(7) 0.0110(8)
F3 0.0153(9) -0.0002(7) 0.0022(7) 0.0169(10) -0.0008(7) 0.0082(8)
F4 0.0130(8) 0.0007(7) 0.0048(7) 0.0134(9) -0.0003(7) 0.0116(8)
F5 0.0186(9) -0.0042(7) 0.0012(8) 0.0082(8) 0.0010(7) 0.0189(10)
F6 0.0117(9) 0.0024(7) 0.0029(7) 0.0204(10) 0.0014(8) 0.0106(9)
F7 0.0164(8) -0.0008(7) 0.0114(8) 0.0081(8) 0.0048(7) 0.0218(10)
F8 0.0195(10) 0.0047(8) 0.0097(7) 0.0189(10) -0.0006(8) 0.0114(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
Sr1 Sr2+ 4 e 0.09900(4) 0.27654(5) 0.19682(2) 1. 0 d
Sr2 Sr2+ 4 e 0.41468(4) 0.84217(5) 0.35578(2) 1. 0 d
Cr1 Cr3+ 4 e 0.69368(7) 0.27844(8) 0.40287(4) 1. 0 d
Na1 Na1+ 4 e 0.8553(3) 0.8234(3) 0.0585(1) 1. 0 d
F1 F1- 4 e 0.1746(3) 0.8737(4) 0.1771(2) 1. 0 d
F2 F1- 4 e 0.8546(3) 0.5527(3) 0.1560(1) 1. 0 d
F3 F1- 4 e 0.0824(3) 0.8014(4) 0.9848(2) 1. 0 d
F4 F1- 4 e 0.8147(3) 0.0540(3) 0.1736(2) 1. 0 d
F5 F1- 4 e 0.6458(3) 0.9319(3) 0.9162(2) 1. 0 d
F6 F1- 4 e 0.5266(3) 0.7358(4) 0.2149(2) 1. 0 d
F7 F1- 4 e 0.7456(3) 0.5147(3) 0.8898(2) 1. 0 d
F8 F1- 4 e 0.4531(3) 0.6880(4) 0.0280(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cr3+ 3.000
Na1+ 1.000
F1- -1.000
|
1000290.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000290.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_1000290
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1091
_journal_page_last 1098
_journal_paper_doi 10.1016/0025-5408(90)90138-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4146(1)
_cell_length_b 5.3757(1)
_cell_length_c 7.6199(2)
_cell_volume 221.8
_refine_ls_R_factor_all 0.032
_cod_database_code 1000290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9957(3) 0.0291(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0680(17) 0.4926(10) 0.25 1. 0 d
O2 O2- 8 d 0.7175(13) 0.2844(14) 0.0351(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000291.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000291.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_1000291
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1091
_journal_page_last 1098
_journal_paper_doi 10.1016/0025-5408(90)90138-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4294(1)
_cell_length_b 5.3849(1)
_cell_length_c 7.6362(2)
_cell_volume 223.3
_refine_ls_R_factor_all 0.038
_cod_database_code 1000291
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9957(3) 0.0261(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0581(17) 0.4964(10) 0.25 1. 0 d
O2 O2- 8 d 0.7198(12) 0.2792(14) 0.0397(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000292.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000292.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_1000292
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1091
_journal_page_last 1098
_journal_paper_doi 10.1016/0025-5408(90)90138-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4456(1)
_cell_length_b 5.3952(1)
_cell_length_c 7.6520(2)
_cell_volume 224.8
_refine_ls_R_factor_all 0.044
_cod_database_code 1000292
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 c 0.9964(4) 0.0228(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0502(19) 0.4923(11) 0.25 1. 0 d
O2 O2- 8 d 0.7175(14) 0.2742(17) 0.0409(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000293.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000293.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_1000293
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1091
_journal_page_last 1098
_journal_paper_doi 10.1016/0025-5408(90)90138-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4577(1)
_cell_length_b 5.4577(1)
_cell_length_c 13.1058(3)
_cell_volume 338.1
_refine_ls_R_factor_all 0.062
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000293
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
Pr1 Pr3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.4446(7) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000294.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000294.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_1000294
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1091
_journal_page_last 1098
_journal_paper_doi 10.1016/0025-5408(90)90138-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Pr Ni O3'
_chemical_formula_sum 'Ni O3 Pr'
_chemical_name_systematic 'Praseodymium nickel(III) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.4614(1)
_cell_length_b 5.4614(1)
_cell_length_c 13.1319(2)
_cell_volume 339.2
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000294
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
Pr1 Pr3+ 6 a 0. 0. 0.25 1. 0 d
Ni1 Ni3+ 6 b 0. 0. 0. 1. 0 d
O1 O2- 18 e 0.4442(6) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
|
1000295.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000295.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_1000295
loop_
_publ_author_name
'Courbion, G'
'Ferey, G'
'Holler, H'
'Babel, D'
_publ_section_title
;
On trigonal weberites: structure refinement of Na~2~MnCrF~7~ and
Na~2~MnGaF~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 435
_journal_page_last 447
_journal_volume 25
_journal_year 1988
_chemical_formula_structural 'Na2 Mn Cr F7'
_chemical_formula_sum 'Cr F7 Mn Na2'
_chemical_name_systematic 'Disodium manganese chromium fluoride'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.421(3)
_cell_length_b 7.421(3)
_cell_length_c 18.166(6)
_cell_volume 866.4
_refine_ls_R_factor_all 0.047
_cod_database_code 1000295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-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
Na1 Na1+ 6 c 0.5037(10) 0.8736(8) 0.6688(2) 1. 0 d
Na2 Na1+ 3 a 0.8504(15) 0. 0.3333 1. 0 d
Na3 Na1+ 3 b 0.8528(13) 0. 0.8333 1. 0 d
Mn1 Mn2+ 6 c 0.4979(3) 0.8370(3) 0.1703(5) 1. 0 d
Cr1 Cr3+ 3 a 0.3196(2) 0. 0.3333 1. 0 d
Cr2 Cr3+ 3 b 0.3398(2) 0. 0.8333 1. 0 d
F1 F1- 6 c 0.7629(7) 0.2027(11) 0.6037(2) 1. 0 d
F2 F1- 6 c 0.7885(11) 0.9284(7) 0.9461(2) 1. 0 d
F3 F1- 6 c 0.5619(11) 0.4242(7) 0.0539(2) 1. 0 d
F4 F1- 6 c 0.8075(7) 0.4302(7) 0.1901(2) 1. 0 d
F5 F1- 6 c 0.0715(6) 0.3774(7) 0.2695(2) 1. 0 d
F6 F1- 6 c 0.1945(7) 0.2487(7) 0.1450(2) 1. 0 d
F7 F1- 6 c 0.0478(6) 0.4268(6) 0.87739(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mn2+ 2.000
Cr3+ 3.000
F1- -1.000
|
1000296.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000296.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_1000296
loop_
_publ_author_name
'Courbion, G'
'Ferey, G'
'Holler, H'
'Babel, D'
_publ_section_title
;
On trigonal weberites: Structure refinement of Na~2~MnCrF~7~ and
Na~2~MnGaF~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 435
_journal_page_last 447
_journal_volume 25
_journal_year 1988
_chemical_formula_structural 'Na2 Mn Ga F7'
_chemical_formula_sum 'F7 Ga Mn Na2'
_chemical_name_systematic 'Disodium manganese gallium fluoride'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.401(1)
_cell_length_b 7.401(1)
_cell_length_c 18.091(2)
_cell_volume 858.2
_refine_ls_R_factor_all 0.044
_cod_database_code 1000296
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-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
Na1 0.0414(12) 0.0233(12) 0.0027(9) 0.0317(14) -0.0077(9) 0.0396(10)
Na2 0.0689(21) 0.0466(18) 0.0063(14) 0.0932(36) 0.0127(27) 0.0716(28)
Na3 0.0704(22) 0.0568(19) 0.0195(11) 0.1136(37) 0.0389(23) 0.0384(18)
Mn1 0.0091(2) 0.0041(2) -0.0004(2) 0.0088(2) -0.0004(2) 0.0126(1)
Ga1 0.0203(2) 0.0068(1) 0.0004(1) 0.0135(3) 0.0008(2) 0.0085(1)
Ga2 0.0111(2) 0.0042(1) 0.0010(1) 0.0085(2) 0.0019(2) 0.0184(2)
F1 0.0342(14) 0.0134(18) -0.0169(11) 0.0497(22) -0.0071(18) 0.0270(14)
F2 0.0539(23) 0.0277(18) 0.0020(18) 0.0347(13) 0.0107(10) 0.0276(13)
F3 0.0536(26) 0.0273(20) 0.0110(19) 0.0391(15) 0.0150(12) 0.0317(15)
F4 0.0196(14) 0.0200(13) -0.0054(12) 0.0347(15) 0.0200(13) 0.0447(16)
F5 0.027(1) 0.0188(11) -0.0101(8) 0.0344(14) -0.0122(12) 0.0267(11)
F6 0.0190(13) 0.0166(11) -0.0011(12) 0.0316(13) -0.0040(11) 0.0399(15)
F7 0.0195(12) 0.0162(11) 0.0018(11) 0.0345(12) 0.0057(10) 0.0382(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
Na1 Na1+ 6 c 0.5011(6) 0.8743(4) 0.6686(1) 1. 0 d
Na2 Na1+ 3 a 0.8500(9) 0. 0.3333 1. 0 d
Na3 Na1+ 3 b 0.8510(8) 0. 0.8333 1. 0 d
Mn1 Mn2+ 6 c 0.4961(2) 0.8372(2) 0.1708 1. 0 d
Ga1 Ga3+ 3 a 0.3159(1) 0. 0.3333 1. 0 d
Ga2 Ga3+ 3 b 0.3387(1) 0. 0.8333 1. 0 d
F1 F1- 6 c 0.7668(5) 0.2013(8) 0.6038(2) 1. 0 d
F2 F1- 6 c 0.7934(8) 0.9340(5) 0.9474(2) 1. 0 d
F3 F1- 6 c 0.5643(8) 0.4287(5) 0.0526(2) 1. 0 d
F4 F1- 6 c 0.8089(4) 0.4292(4) 0.1908(2) 1. 0 d
F5 F1- 6 c 0.0757(4) 0.3791(5) 0.2676(1) 1. 0 d
F6 F1- 6 c 0.1918(4) 0.2483(4) 0.1429(2) 1. 0 d
F7 F1- 6 c 0.0482(4) 0.4266(4) 0.8767(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mn2+ 2.000
Ga3+ 3.000
F1- -1.000
|
1000297.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000297.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_1000297
loop_
_publ_author_name
'de Kozak, A'
'Samouel, M'
'Renaudin, J'
'Ferey, G'
_publ_section_title
;
Complex copper II fluorides: XII. Crystal structure and ferromagnetic
properties of Na~4~BaCu~3~F~12~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 771
_journal_page_last 782
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Na4 Ba Cu3 F12'
_chemical_formula_sum 'Ba Cu3 F12 Na4'
_chemical_name_systematic 'Tetrasodium barium tricopper fluoride'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 16.135(2)
_cell_length_b 16.135(2)
_cell_length_c 16.135(2)
_cell_volume 4200.6
_refine_ls_R_factor_all 0.058
_cod_database_code 1000297
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-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
Ba1 0.0106(5) 0.0084(23) 0.0084(23) 0.0106(5) 0.0084(23) 0.0106(5)
Ba2 0.0120(5) 0.0062(19) 0.0062(19) 0.0120(5) 0.0062(19) 0.0120(5)
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 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 8 b 0.25 0.25 0.25 1. 0 d
Cu1 Cu2+ 48 e 0.3787(8) 0.1276(5) 0.1204(7) 1. 0 d
Na1 Na1+ 16 c 0.1315(28) 0.1315(28) 0.1315(28) 1. 0 d
Na2 Na1+ 24 d 0.2614(16) 0. 0.25 1. 0 d
Na3 Na1+ 24 d 0. 0.25 0.0332(10) 1. 0 d
F1 F1- 48 e 0.0919(22) 0.3540(22) 0.9831(22) 1. 0 d
F2 F1- 48 e 0.1075(16) 0.2557(22) 0.1508(14) 1. 0 d
F3 F1- 48 e 0.0132(22) 0.4099(20) 0.142(2) 1. 0 d
F4 F1- 48 e 0.2406(27) 0.3491(17) 0.0983(21) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Na1+ 1.000
F1- -1.000
|
1000298.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000298.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_1000298
loop_
_publ_author_name
'Crosnier, M P'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
_publ_section_title
;
KSbOSiO~4~: a new isomorphous derivative of KTiOPO~4~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 845
_journal_page_last 854
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'K Sb O (Si O4)'
_chemical_formula_sum 'K O5 Sb Si'
_chemical_name_systematic 'Potassium antimony(V) oxide silicate'
_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 13.005(1)
_cell_length_b 6.4748(6)
_cell_length_c 10.614(1)
_cell_volume 893.7
_refine_ls_R_factor_all 0.026
_cod_database_code 1000298
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_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
Sb1 0.0057(1) 0.0005(8) 0.0007(5) 0.0069(1) 0.0008(2) 0.0043(1)
Sb2 0.0057(1) -0.0004(2) 0.0003(2) 0.0074(1) -0.0002(2) 0.0044(1)
Si1 0.0060(6) -0.002(2) -0.0001(7) 0.0086(6) -0.002(3) 0.0063(6)
Si2 0.0081(6) .000(2) 0.005(2) 0.0060(6) -0.0001(8) 0.0062(6)
K1 0.024(1) 0.0064(9) 0.0068(9) 0.015(1) 0.0049(9) 0.032(1)
K2 0.0138(9) 0.0060(9) 0.0001(9) 0.024(1) 0.003(1) 0.036(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
Sb1 Sb5+ 4 a 0.38119(1) 0.5002(2) 0. 1. 0 d
Sb2 Sb5+ 4 a 0.24768(7) 0.2526(2) 0.2488(2) 1. 0 d
Si1 Si4+ 4 a 0.4998(4) 0.3271(3) 0.2488(8) 1. 0 d
Si2 Si4+ 4 a 0.1815(1) 0.5039(9) 0.4994(7) 1. 0 d
K1 K1+ 4 a 0.3816(2) 0.7766(4) 0.3107(2) 1. 0 d
K2 K1+ 4 a 0.1073(2) 0.6962(4) 0.0656(3) 1. 0 d
O1 O2- 4 a 0.4846(5) 0.491(1) 0.1344(6) 1. 0 d
O2 O2- 4 a 0.5082(4) 0.4661(8) 0.3765(5) 1. 0 d
O3 O2- 4 a 0.3966(4) 0.1834(9) 0.2677(5) 1. 0 d
O4 O2- 4 a 0.5993(5) 0.194(1) 0.2318(6) 1. 0 d
O5 O2- 4 a 0.1112(5) 0.303(1) 0.5314(5) 1. 0 d
O6 O2- 4 a 0.1077(5) 0.6979(9) 0.4723(5) 1. 0 d
O7 O2- 4 a 0.2558(5) 0.5380(9) 0.6188(5) 1. 0 d
O8 O2- 4 a 0.2626(5) 0.452(1) 0.3849(6) 1. 0 d
O9 O2- 4 a 0.2229(4) 0.980(1) 0.6322(5) 1. 0 d
O10 O2- 4 a 0.2286(4) 0.0390(9) 0.3777(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
|
1000299.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000299.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_1000299
loop_
_publ_author_name
'Rousseau, J J'
'Boulard, B'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
K(H~3~O)~2~AlF~6~: ESR, infrared and Raman spectroscopy studies
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 913
_journal_page_last 924
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'K (H3 O)2 (Al F6)'
_chemical_formula_sum 'Al F6 H6 K O2'
_chemical_name_systematic 'Potassium dioxonium hexafluoroaluminate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.6472(2)
_cell_length_b 8.6472(2)
_cell_length_c 8.6472(2)
_cell_volume 646.6
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'H6 Al F6 K O2'
_cod_database_code 1000299
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
K1 0.0201(2) 0.0025(3) 0.0025(3) 0.0201(2) 0.0025(3) 0.0201(2)
Al1 0.0117(2) 0.0012(4) 0.0012(4) 0.0117(2) 0.0012(4) 0.0117(2)
F1 0.0210(6) 0.0017(6) 0.0070(4) 0.0130(64) -0.0012(5) 0.0259(6)
O1 0.0248(5) 0.0085(7) 0.0085(7) 0.0248(5) 0.0085(7) 0.0248(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 1. 0 d
Al1 Al3+ 4 b 0.5 0. 0. 1. 0 d
F1 F1- 24 d 0.4401(2) 0.1944(1) 0.0486(2) 1. 0 d
O1 O2- 8 c 0.1970(2) 0.1970(2) 0.1970(2) 1. 0 d
H1 H1+ 24 d 0.2887(35) 0.1989(43) 0.1520(34) 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
|
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