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1000100.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000100
loop_
_publ_author_name
'Le Bail, A'
'Mercier, A M'
_publ_section_title 'Structure of Pb~2~MnFe~2~F~12~(H~2~O)~2~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 239
_journal_page_last 241
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Pb2 Mn Fe2 F12 (H2 O)3'
_chemical_formula_sum 'F12 Fe2 H6 Mn O3 Pb2'
_chemical_name_systematic
;
Dilead manganese diiron(III) fluoride trihydrate
;
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.320(1)
_cell_length_b 9.320(1)
_cell_length_c 3.9618(5)
_cell_volume 298.0
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'H6 F12 Fe2 Mn O3 Pb2'
_cod_database_code 1000100
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0185(1) 0.0092(1) 0. 0.0185(1) 0. 0.0184(1)
Mn1 0.0065(2) 0.0033(1) 0. 0.0065(2) 0. 0.0065(2)
Fe1 0.0065(2) 0.0033(1) 0. 0.0065(2) 0. 0.0065(2)
F1 0.0124(13) 0.0046(11) 0. 0.0217(16) 0. 0.0215(16)
F2 0.0276(20) 0.0174(16) 0. 0.0347(33) 0. 0.0140(19)
F3 0.0221(20) 0.0071(10) 0. 0.0142(19) 0. 0.0319(31)
O1 0.0244(20) 0.0139(16) 0. 0.0278(31) 0. 0.0245(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
Pb1 Pb2+ 2 d 0.3333 0.6667 0.5 1. 0 d
Mn1 Mn2+ 3 f 0.7599(1) 0. 0. 0.3333 0 d
Fe1 Fe3+ 3 f 0.7599(1) 0. 0. 0.6667 0 d
F1 F1- 6 j 0.5293(5) 0.8203(6) 0. 1. 0 d
F2 F1- 3 g 0.7609(8) 0. 0.5 1. 0 d
F3 F1- 3 f 0.1770(8) 0. 0. 1. 0 d
O1 O2- 3 g 0.4081(9) 0. 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000101.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000101
loop_
_publ_author_name
'Pizarro, J L'
'Villeneuve, G'
'Hagenmuller, P'
'Le Bail, A'
_publ_section_title
;
Synthesis, crystal structure, and magnetic properties of
Co~3~(HPO~4~)~2~(OH)~2~ related to the mineral lazulite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(91)90335-F
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Co3 (H P O4)2 (O H)2'
_chemical_formula_sum 'Co3 H4 O10 P2'
_chemical_name_systematic 'Cobalt bis(hydrogenphosphate) dihydroxide'
_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 121.91(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.531(1)
_cell_length_b 7.516(1)
_cell_length_c 7.700(2)
_cell_volume 370.0
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H4 Co3 O10 P2'
_cod_database_code 1000101
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
Co1 Co2+ 4 e 0.2244(2) 0.2734(2) 0.9806(2) 1. 0 d
Co2 Co2+ 2 d 0.5 0. 0. 1. 0 d
P1 P5+ 4 e 0.9973(4) 0.1170(3) 0.2635(4) 1. 0 d
O1 O2- 4 e 0.2177(7) 0.0293(7) 0.3896(7) 1. 0 d
O2 O2- 4 e 0.6728(8) 0.4862(7) 0.3538(8) 1. 0 d
O3 O2- 4 e 0.0153(7) 0.2486(8) 0.1063(7) 1. 0 d
O4 O2- 4 e 0.5432(7) 0.7317(8) 0.0997(7) 1. 0 d
O5 O2- 4 e 0.0260(7) 0.6281(6) 0.2745(7) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1000102.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000102
loop_
_publ_author_name
'Pizarro, J L'
'Villeneuve, G'
'Hagenmuller, P'
'Le Bail, A'
_publ_section_title
;
Synthesis, crystal structure, and magnetic properties of
Co~3~(HPO~4~)~2~(OH)~2~ related to the mineral lazulite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 285
_journal_paper_doi 10.1016/0022-4596(91)90335-F
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Co3 (H P O4)2 (O H)2'
_chemical_formula_sum 'Co3 H4 O10 P2'
_chemical_name_systematic 'Cobalt bis(hydrogenphosphate) dihydroxide'
_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 121.864(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.5024(2)
_cell_length_b 7.4896(2)
_cell_length_c 7.6716(2)
_cell_volume 366.1
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'H4 Co3 O10 P2'
_cod_database_code 1000102
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
Co1 Co2+ 4 e 0.223(1) 0.273(1) 0.979(1) 1. 0 d
Co2 Co2+ 2 d 0.5 0. 0. 1. 0 d
P1 P5+ 4 e 0.9978(9) 0.1172(5) 0.2642(9) 1. 0 d
O1 O2- 4 e 0.2132(6) 0.0282(5) 0.3867(7) 1. 0 d
O2 O2- 4 e 0.6758(5) 0.4856(5) 0.3591(6) 1. 0 d
O3 O2- 4 e 0.0181(6) 0.2480(6) 0.1079(6) 1. 0 d
O4 O2- 4 e 0.5497(5) 0.7351(6) 0.1049(7) 1. 0 d
O5 O2- 4 e 0.0312(6) 0.6304(5) 0.2738(7) 1. 2 d
H1 H1+ 4 e -0.108(1) 0.3273(8) 0.027(1) 1. 0 d
H2 H1+ 4 e 0.105(1) 0.5558(9) 0.234(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1000103.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000103
loop_
_publ_author_name
'Hemon, A'
'Le Bail, A'
'Courbion, G'
_publ_section_title
;
Crystal structure approach of KCaAl~2~F~9~. A new hexagonaltungsten-
bronze related structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 415
_journal_page_last 426
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'K Ca Al2 F9'
_chemical_formula_sum 'Al2 Ca F9 K'
_chemical_name_systematic 'Potassium calcium dialuminium fluoride'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 12.343(2)
_cell_length_b 7.152(1)
_cell_length_c 22.679(4)
_cell_volume 2002.0
_refine_ls_R_factor_all 0.079
_cod_database_code 1000103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0190(17) 0. 0. 0.0332(23) -0.0011(16) 0.0168(17)
K2 0.0214(11) -0.0013(11) 0.0005(14) 0.0242(12) 0.0036(13) 0.0166(10)
Ca1 0.0134(11) -0.0059(8) 0.0007(9) 0.0125(10) 0.0007(7) 0.0081(10)
Ca2 0.0188(16) 0. -0.0002(11) 0.0011(10) 0. 0.0058(16)
Al1 0.0074(13) -0.0028(13) -0.0015(12) 0.0044(11) -0.0035(10) 0.0071(18)
Al2 0.0027(15) -0.0001(11) -0.0012(12) 0.0050(12) -0.0001(10) 0.0071(14)
Al3 0.0072(13) -0.0015(14) -0.0007(10) 0.0080(12) -0.0003(13) 0.0053(16)
F1 0.0320(38) 0.0089(30) -0.0034(30) 0.0184(37) -0.0056(26) 0.0071(34)
F2 0.0343(41) 0.0036(52) 0.0005(30) 0.0756(60) -0.0061(40) 0.0053(36)
F3 0.0322(55) 0. 0. 0.0403(59) 0.0008(43) 0.0066(50)
F4 0.0269(36) 0.0101(25) -0.0053(35) 0.0101(24) 0.0001(28) 0.0056(27)
F5 0.0449(49) 0.0056(30) 0.0061(31) 0.0086(27) -0.0024(22) 0.0069(33)
F6 0.0273(40) 0.0025(11) -0.0016(34) 0.0137(31) 0.0057(30) 0.0218(35)
F7 0.0263(37) -0.0092(29) -0.0006(32) 0.0083(28) -0.0065(28) 0.0265(40)
F8 0.0102(32) -0.0029(26) 0.0002(29) 0.0158(28) 0.0022(29) 0.0256(36)
F9 0.0166(36) 0.0027(27) 0.0008(31) 0.0081(27) 0.0038(26) 0.0279(38)
F10 0.0163(38) -0.0101(32) -0.0075(36) 0.0256(39) 0.0058(35) 0.0392(53)
F11 0.0189(35) 0.0128(31) -0.0028(32) 0.0221(36) -0.0097(30) 0.0223(41)
F12 0.0284(40) 0.0105(28) 0.0047(30) 0.0092(29) 0.0019(25) 0.0160(34)
F13 0.0222(34) -0.0107(24) 0.0057(27) 0.0087(29) -0.0009(22) 0.0103(31)
F14 0.0363(38) 0.0040(29) 0.0032(27) 0.0067(24) -0.0001(20) 0.0092(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
K1 K1+ 4 a 0.0094(4) 0. 0. 1. 0 d
K2 K1+ 8 c -0.0218(2) 0.0143(4) 0.1667(2) 1. 0 d
Ca1 Ca2+ 8 c 0.2443(3) 0.2583(4) 0.0834(2) 1. 0 d
Ca2 Ca2+ 4 b 0. 0.5201(4) 0.25 1. 0 d
Al1 Al3+ 8 c -0.0080(3) 0.4991(5) 0.0799(2) 1. 0 d
Al2 Al3+ 8 c 0.2398(3) 0.2428(5) -0.0864(2) 1. 0 d
Al3 Al3+ 8 c 0.2481(4) 0.7696(5) 0.2468(2) 1. 0 d
F1 F1- 8 c 0.2092(7) 0.7848(12) 0.0106(3) 1. 0 d
F2 F1- 8 c -0.0289(8) 0.5124(18) 0.1558(4) 1. 0 d
F3 F1- 4 a 0.5132(11) 0. 0. 1. 0 d
F4 F1- 8 c 0.2713(6) 0.7326(9) 0.1669(4) 1. 0 d
F5 F1- 8 c 0.2751(8) 0.3134(10) 0.1773(3) 1. 0 d
F6 F1- 8 c 0.0539(7) 0.2796(11) 0.0841(4) 1. 0 d
F7 F1- 8 c -0.0675(7) 0.2725(11) -0.0702(4) 1. 0 d
F8 F1- 8 c 0.8902(7) 0.2464(10) 0.2574(4) 1. 0 d
F9 F1- 8 c 0.8914(7) 0.7792(10) 0.2681(4) 1. 0 d
F10 F1- 8 c 0.1262(7) 0.6017(12) 0.0939(5) 1. 0 d
F11 F1- 8 c 0.1421(7) 0.4030(11) 0.4284(4) 1. 0 d
F12 F1- 8 c 0.1660(7) -0.0402(11) 0.1034(3) 1. 0 d
F13 F1- 8 c 0.1805(7) 0.054(1) 0.4269(3) 1. 0 d
F14 F1- 8 c 0.2318(7) 0.5180(9) 0.2617(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ca2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000104.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000104
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title
;
$-beta-Ba~3~AlF~9~, a complex structure determined from conventional X-
ray powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 287
_journal_page_last 291
_journal_paper_doi 10.1006/jssc.1993.1102
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'Ba3 Al F9'
_chemical_formula_sum 'Al Ba3 F9'
_chemical_name_systematic 'Tribarium aluminium fluoride - $-beta'
_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 7.5318(3)
_cell_length_b 14.8674(7)
_cell_length_c 14.5732(7)
_cell_volume 1631.9
_refine_ls_R_factor_all 0.029
_cod_database_code 1000104
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
Ba1 Ba2+ 4 c 0.5101(8) 0.1449(2) 0. 1. 0 d
Ba2 Ba2+ 4 c 0.7687(6) 0.0941(2) 0.4335(4) 1. 0 d
Ba3 Ba2+ 4 c 0.7489(7) 0.2751(2) 0.2230(4) 1. 0 d
Ba4 Ba2+ 4 c 0.2443(7) 0.1904(2) 0.3043(4) 1. 0 d
Ba5 Ba2+ 4 c 0.2604(8) 0.3919(2) 0.1003(4) 1. 0 d
Ba6 Ba2+ 2 a 0. 0. 0.1494(4) 1. 0 d
Ba7 Ba2+ 2 a 0. 0. 0.8285(4) 1. 0 d
Al1 Al3+ 4 c 0.9812(45) 0.6946(11) 0.5148(17) 1. 0 d
Al2 Al3+ 2 b 0.5 0. 0.7911(22) 1. 0 d
Al3 Al3+ 2 b 0.5 0. 0.2001(21) 1. 0 d
F1 F1- 4 c 0.1175(40) 0.7724(21) 0.9205(23) 1. 0 d
F2 F1- 4 c 0.9610(47) 0.1901(18) 0.5569(18) 1. 0 d
F3 F1- 4 c 0.7923(39) 0.7379(19) 0.4643(21) 1. 0 d
F4 F1- 4 c 0.1351(44) 0.1918(25) 0.1130(22) 1. 0 d
F5 F1- 4 c 0.1658(41) 0.646(2) 0.5722(20) 1. 0 d
F6 F1- 4 c 0.0916(33) 0.4178(18) 0.4908(24) 1. 0 d
F7 F1- 4 c 0.4334(45) 0.1144(19) 0.7961(24) 1. 0 d
F8 F1- 4 c 0.3274(42) 0.5367(19) 0.3851(23) 1. 0 d
F9 F1- 4 c 0.3494(47) 0.5239(20) 0.2094(21) 1. 0 d
F10 F1- 4 c 0.6844(44) 0.9887(19) 0.2849(22) 1. 0 d
F11 F1- 4 c 0.4754(48) 0.8755(20) 0.1818(20) 1. 0 d
F12 F1- 4 c 0.6472(39) 0.5062(25) 0.6063(22) 1. 0 d
F13 F1- 4 c 0.0772(38) 0.1550(21) 0.7531(19) 1. 0 d
F14 F1- 4 c 0.8698(29) 0.9220(17) 0.4343(18) 1. 0 d
F15 F1- 4 c 0.9198(36) 0.1264(19) 0.2723(22) 1. 0 d
F16 F1- 4 c 0.4611(38) 0.7172(15) 0.8609(19) 1. 0 d
F17 F1- 4 c 0.4274(36) 0.8006(18) 0.4956(31) 1. 0 d
F18 F1- 2 b 0.5 0. 0.5784(17) 1. 0 d
F19 F1- 2 a 0. 0. 0.6168(22) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000105.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000105
loop_
_publ_author_name
'Le Bail, A'
'Mercier, A M'
_publ_section_title 'Crystal structure of Pb~8~MnFe~2~F~24~'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 183
_journal_page_last 190
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Pb8 (Mn Fe2 F14) F10'
_chemical_formula_sum 'F24 Fe2 Mn Pb8'
_chemical_name_systematic
;
Octalead catena-fluorodiferrato(III)manganate(II) decafluoride
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 105
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 20.181(3)
_cell_length_b 5.625(1)
_cell_length_c 9.438(2)
_cell_volume 1034.9
_refine_ls_R_factor_all 0.034
_cod_database_code 1000105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0114(1) 0.0004(1) 0.0024(1) 0.0153(2) 0.0006(1) 0.0121(2)
Pb2 0.0131(2) 0.0008(1) 0.0031(1) 0.0151(2) 0.0004(1) 0.0129(2)
Pb3 0.0137(2) -0.0007(2) 0.0045(1) 0.0139(2) -0.0009(2) 0.0154(2)
Pb4 0.0143(2) 0.0008(1) 0.0037(1) 0.0164(2) -0.0007(1) 0.0156(2)
Mn1 0.0107(7) 0.0006(74) 0.0021(5) 0.0075(8) -0.0031(7) 0.0101(7)
Fe1 0.0118(5) 0.0003(7) 0.0043(3) 0.0083(5) 0.0010(5) 0.0101(4)
F1 0.0140(27) -0.0026(18) 0.0034(24) 0.0198(31) -0.0035(21) 0.0196(32)
F2 0.0139(26) -0.0008(18) 0.0023(21) 0.021(3) 0.0012(19) 0.0102(25)
F3 0.0152(24) 0.0014(18) 0.0033(20) 0.0160(25) 0.0014(19) 0.0109(26)
F4 0.0194(26) -0.0034(19) 0.0037(22) 0.0116(24) 0.0004(20) 0.0170(29)
F5 0.0241(28) 0.0079(25) -0.0017(21) 0.0326(34) -0.0007(23) 0.0123(24)
F6 0.0267(30) 0.0082(25) -0.0089(26) 0.0265(35) -0.0053(27) 0.0293(35)
F7 0.0309(32) -0.0009(24) 0.0103(27) 0.0249(34) -0.0132(27) 0.0276(34)
F8 0.0218(26) -0.0056(25) 0.0058(22) 0.0343(36) 0.0043(26) 0.0220(28)
F9 0.0232(29) 0.0010(26) -0.0109(26) 0.0279(35) 0.0105(29) 0.0336(37)
F10 0.0335(33) -0.0012(23) 0.0100(28) 0.0148(28) -0.0069(24) 0.0290(34)
F11 0.0352(35) 0.0031(27) 0.0205(30) 0.0237(32) -0.0119(29) 0.0356(39)
F12 0.0654(50) 0.0006(33) 0.0271(38) 0.0221(34) 0.0061(31) 0.0350(41)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 e 0.08788(2) 0.00416(8) 0.44092(4) 1. 0 d
Pb2 Pb2+ 4 e 0.36846(2) 0.02402(9) 0.82663(4) 1. 0 d
Pb3 Pb2+ 4 e 0.17869(2) 0.00239(7) 0.90115(4) 1. 0 d
Pb4 Pb2+ 4 e 0.27492(2) 0.02257(9) 0.34946(4) 1. 0 d
Mn1 Mn2+ 2 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 4 e 0.45299(6) 0.0025(3) 0.2501(2) 1. 0 d
F1 F1- 4 e 0.2255(3) 0.2580(12) 0.1253(7) 1. 0 d
F2 F1- 4 e 0.2280(3) 0.7548(12) 0.1307(6) 1. 0 d
F3 F1- 4 e 0.1800(3) 0.2518(10) 0.3915(6) 1. 0 d
F4 F1- 4 e 0.1824(3) 0.7401(10) 0.3902(7) 1. 0 d
F5 F1- 4 e 0.1799(3) 0.9428(13) 0.6420(6) 1. 0 d
F6 F1- 4 e 0.3585(3) 0.0683(13) 0.1355(8) 1. 0 d
F7 F1- 4 e 0.4554(4) 0.2836(12) 0.3649(8) 1. 0 d
F8 F1- 4 e 0.0481(3) 0.5667(13) 0.3391(7) 1. 0 d
F9 F1- 4 e 0.0946(3) 0.9468(13) 0.1424(8) 1. 0 d
F10 F1- 4 e 0.4499(4) 0.7213(11) 0.1241(7) 1. 0 d
F11 F1- 4 e 0.0890(4) 0.3188(12) 0.6266(8) 1. 0 d
F12 F1- 4 e 0.4847(4) 0.1885(14) 0.1077(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000106.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000106
loop_
_publ_author_name
'Bentrup, U'
'Le Bail, A'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Polymorphism of CsAlF~4~.Synthesis and structure of two new crystalline
forms
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 371
_journal_page_last 381
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Cs (Al F4)'
_chemical_formula_sum 'Al Cs F4'
_chemical_name_systematic 'Caesium tetrafluoroaluminate - $-beta'
_space_group_IT_number 120
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 120
_symmetry_space_group_name_Hall 'I -4 -2c'
_symmetry_space_group_name_H-M 'I -4 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 20
_cell_length_a 11.8101(4)
_cell_length_b 11.8101(4)
_cell_length_c 13.3741(6)
_cell_volume 1865.4
_refine_ls_R_factor_all 0.038
_cod_database_code 1000106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 a 0. 0. 0.25 1. 0 d
Cs2 Cs1+ 16 i 0.3391(3) 0.8414(3) 0.6850(1) 1. 0 d
Al1 Al3+ 4 d 0.5 0. 0. 1. 0 d
Al2 Al3+ 16 i 0.7927(3) 0.0764(3) 0.006(1) 1. 0 d
F1 F1- 16 i 0.3445(5) -0.0004(4) 0.011(1) 1. 0 d
F2 F1- 16 i 0.1398(5) 0.0717(5) 0.0115(9) 1. 0 d
F3 F1- 16 i 0.072(1) 0.219(1) 0.131(1) 1. 0 d
F4 F1- 16 i 0.920(1) 0.801(1) 0.872(1) 1. 0 d
F5 F1- 8 h 0.2156(4) 0.7156(4) 0.5 1. 0 d
F6 F1- 8 g 0. 0.5 0.1338(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000107.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000107
loop_
_publ_author_name
'Bentrup, U'
'Le Bail, A'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Polymorphism of CsAlF~4~.Synthesis and structure of two new crystalline
forms
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 371
_journal_page_last 381
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Cs (Al F4)'
_chemical_formula_sum 'Al Cs F4'
_chemical_name_systematic 'Caesium tetrafluoroaluminate - $-gamma'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 10.5576(6)
_cell_length_b 6.7500(4)
_cell_length_c 17.5954(9)
_cell_volume 1253.9
_refine_ls_R_factor_all 0.039
_cod_database_code 1000107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 c 0.1920(2) 0.25 0.8179(1) 1. 0 d
Cs2 Cs1+ 4 c 0.3776(2) 0.25 0.0413(1) 1. 0 d
Cs3 Cs1+ 4 c 0.0664(2) 0.25 0.2286(1) 1. 0 d
Al1 Al3+ 4 c 0.2626(6) 0.75 0.9208(4) 1. 0 d
Al2 Al3+ 4 a 0. 0. 0. 1. 0 d
Al3 Al3+ 4 c 0.2937(7) 0.25 0.6299(4) 1. 0 d
F1 F1- 8 d 0.2037(6) 0.048(1) 0.6599(4) 1. 0 d
F2 F1- 4 c 0.2900(9) 0.25 0.3257(7) 1. 0 d
F3 F1- 4 c 0.2254(8) 0.25 0.5321(6) 1. 0 d
F4 F1- 4 c 0.4432(9) 0.75 0.5081(6) 1. 0 d
F5 F1- 8 d 0.3686(6) 0.070(1) 0.4415(4) 1. 0 d
F6 F1- 8 d 0.4155(7) 0.435(1) 0.5810(4) 1. 0 d
F7 F1- 4 c 0.3995(9) 0.25 0.7109(6) 1. 0 d
F8 F1- 8 d 0.3684(6) 0.570(1) 0.9144(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000108.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000108
loop_
_publ_author_name
'Gao, Y'
'Guery, J'
'Le Bail, A'
'Jacoboni, C'
_publ_section_title
;
Synthesis,X-ray single-crystal structure determination and dehydration
study of BaZr~2~F~10~ . 2H~2~O by X-ray powder thermodiffractometry
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 11
_journal_page_last 24
_journal_paper_doi 10.1016/0022-4596(92)90065-4
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'Ba (Zr2 F10) (H2 O)2'
_chemical_formula_sum 'Ba F10 H4 O2 Zr2'
_chemical_name_systematic 'Barium fluorodizirconate dihydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.8974(3)
_cell_length_b 7.9076(3)
_cell_length_c 14.7227(4)
_cell_volume 919.4
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'H4 Ba F10 O2 Zr2'
_cod_database_code 1000108
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_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 0.0225(2) -0.0083(1) 0. 0.0158(2) 0. 0.0108(1)
Zr1 0.0063(2) -0.0003(1) .0000(1) 0.0026(2) 0.0005(1) 0.0113(2)
F1 0.0142(12) 0.0036(6) -0.0010(8) 0.0120(11) 0.0004(8) 0.0122(10)
F2 0.0074(11) -0.0006(8) -0.0001(13) 0.0068(10) 0.0007(11) 0.0566(21)
F3 0.0118(12) -0.0019(9) 0.0007(11) 0.0049(10) 0.0001(10) 0.0397(16)
F4 0.0345(18) -0.0129(12) 0.0068(13) 0.0230(15) 0.0050(12) 0.0187(13)
F5 0.0394(17) -0.0150(13) -0.0094(13) 0.0254(14) 0.0018(12) 0.0173(14)
O1 0.0449(32) 0.0196(25) 0. 0.0254(26) 0. 0.0267(25)
O2 0.0247(32) -0.0029(31) 0. 0.0407(42) 0. 0.0460(69)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.12239(5) 0.09033(5) 0.25 1. 0 d
Zr1 Zr4+ 8 d 0.33317(5) 0.33639(5) 0.99855(3) 1. 0 d
F1 F1- 8 d 0.0058(3) 0.0095(3) 0.0794(1) 1. 0 d
F2 F1- 8 d 0.0616(4) 0.2886(4) -0.0022(2) 1. 0 d
F3 F1- 8 d 0.2872(4) 0.0663(3) -0.0165(2) 1. 0 d
F4 F1- 8 d 0.2935(4) 0.2697(4) 0.1284(2) 1. 0 d
F5 F1- 8 d 0.2732(5) 0.3237(4) 0.8654(2) 1. 0 d
O1 O2- 4 c 0.3324(7) 0.5923(7) 0.25 1. 2 d
O2 O2- 8 d 0.5031(9) 0.0602(9) 0.2259(5) 0.5 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000109.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000109
loop_
_publ_author_name
'Le Bail, A'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Crystal structure and thermolysis of K~2~(H~5~O~2~)Al~2~F~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 151
_journal_page_last 158
_journal_paper_doi 10.1016/0022-4596(92)90081-6
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'K2 (H5 O2) (Al2 F9)'
_chemical_formula_sum 'Al2 F9 H5 K2 O2'
_chemical_name_systematic
;
Dipotassium aquaoxonium nonafluorodialuminate
;
_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 11.5418(7)
_cell_length_b 11.3437(7)
_cell_length_c 3.6733(2)
_cell_volume 480.9
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H5 Al2 F9 K2 O2'
_cod_database_code 1000109
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 g 0.3564(2) 0.3156(2) 0. 1. 0 d
Al1 Al3+ 4 h 0.1247(2) 0.1018(2) 0.5 1. 0 d
F1 F1- 4 h 0.2430(3) 0.1982(4) 0.5 1. 0 d
F2 F1- 4 h 0.0237(3) 0.2183(3) 0.5 1. 0 d
F3 F1- 4 g 0.1188(3) 0.0963(3) 0. 1. 0 d
F4 F1- 4 h 0.2152(3) 0.9766(3) 0.5 1. 0 d
F5 F1- 2 b 0. 0. 0.5 1. 0 d
O1 O2- 8 i 0.0733(3) 0.4302(4) 0.369(2) 0.5 0 d
H1 H1+ 8 i -1. -1. -1. 1.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000110.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000110
loop_
_publ_author_name
'Le Bail, A'
'Fourquet, J L'
'Bentrup, U'
_publ_section_title
;
t-AlF~3~: crystal structure determination from X-ray powder diffraction
data. A new MX~3~ corner-sharing octahedra 3D network
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 151
_journal_page_last 159
_journal_paper_doi 10.1016/0022-4596(92)90165-R
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Al F3'
_chemical_formula_sum 'Al F3'
_chemical_name_systematic 'Aluminium trifluoride - t'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.1843(3)
_cell_length_b 10.1843(3)
_cell_length_c 7.1738(2)
_cell_volume 744.1
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_database_code 1000110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-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
Al1 0.0131(9) 0.0043(15) -0.0008(8) 0.0131(9) -0.0008(8) 0.0163(15)
Al2 0.0159(10) 0. 0. 0.0184(12) 0.0029(10) 0.0178(10)
Al3 0.0137(15) 0. 0. 0.0137(15) 0. 0.0138(20)
Al4 0.0124(11) 0. 0. 0.0124(11) 0. 0.0051(17)
F1 0.0182(15) 0.002(1) -0.0001(11) 0.0174(14) 0.0044(11) 0.0154(12)
F2 0.0315(21) 0. 0. 0.0275(23) -0.0006(18) 0.0176(20)
F3 0.0205(14) -0.0006(14) 0.0027(10) 0.0205(14) 0.0027(10) 0.0143(19)
F4 0.0261(18) -0.0069(18) 0.0014(10) 0.0261(18) 0.0014(10) 0.0124(18)
F5 0.0083(30) 0. 0. 0.0184(32) 0. 0.0186(24)
F6 0.0112(23) 0. 0. 0.0112(23) 0. 0.0301(33)
F7 0.0142(23) 0. 0. 0.0142(23) 0. 0.0327(36)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 d 0. 0. 0. 1. 0 d
Al2 Al3+ 8 i 0.25 0.9135(2) 0.3287(3) 1. 0 d
Al3 Al3+ 2 c 0.25 0.25 0.4121(4) 1. 0 d
Al4 Al3+ 2 c 0.25 0.25 0.9082(4) 1. 0 d
F1 F1- 16 k 0.6216(2) 0.0524(2) 0.8390(3) 1. 0 d
F2 F1- 8 i 0.25 0.0781(3) 0.4105(4) 1. 0 d
F3 F1- 8 j 0.1215(2) 0.1215(2) 0.9089(3) 1. 0 d
F4 F1- 8 h 0.1267(2) 0.8733(2) 0.5 1. 0 d
F5 F1- 4 f 0.75 0.25 0.2442(7) 1. 0 d
F6 F1- 2 c 0.25 0.25 0.6633(7) 1. 0 d
F7 F1- 2 c 0.25 0.25 0.1606(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
|
1000111.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000111
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
_publ_section_title
;
Synthesis and crystal structure of Li~8~Bi~2~PdO~10~ from X-ray powder
diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 689
_journal_page_last 698
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Li8 Bi2 Pd O10'
_chemical_formula_sum 'Bi2 Li8 O10 Pd'
_chemical_name_systematic 'Octalithium dibismuth(V) palladium oxide'
_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 105.781(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.7308(2)
_cell_length_b 4.2042(1)
_cell_length_c 11.0656(2)
_cell_volume 435.6
_refine_ls_R_factor_all 0.032
_cod_database_code 1000111
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
Bi1 Bi5+ 4 i 0.1819(2) 0. 0.2787(1) 1. 0 d
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0.1259(1) 0. 0.4491(17) 1. 0 d
O2 O2- 4 i 0.3179(26) 0. 0.7372(21) 1. 0 d
O3 O2- 4 i 0.2237(20) 0. 0.0896(17) 1. 0 d
O4 O2- 4 i 0.0392(23) 0. 0.8371(18) 1. 0 d
O5 O2- 4 i 0.4040(24) 0. 0.3658(18) 1. 0 d
Li1 Li1+ 4 i 0.2349(52) 0.5 0.0832(44) 1. 0 d
Li2 Li1+ 4 i 0.0702(62) 0.5 0.8118(51) 1. 0 d
Li3 Li1+ 4 i 0.4195(61) 0.5 0.3870(45) 1. 0 d
Li4 Li1+ 4 i 0.1082(54) 0.5 0.4754(48) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi5+ 5.000
Pd2+ 2.000
O2- -2.000
Li1+ 1.000
|
1000112.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000112
loop_
_publ_author_name
'Le Bail, A'
'Fourquet, J L'
_publ_section_title
;
Crystal structure and thermal behaviour of H~2~Ti~3~O~7~: a new
defective ramsdellite form from Li^+^/H^+^ exchange on
Li~2~Ti~3~O~7~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 75
_journal_page_last 85
_journal_paper_doi 10.1016/0025-5408(92)90045-2
_journal_volume 27
_journal_year 1992
_chemical_formula_structural 'H.572 Ti.858 O2'
_chemical_formula_sum 'H0.572 O2 Ti0.858'
_chemical_name_systematic 'Hydrogen titanium oxide (0.6/0.9/2)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.7689(6)
_cell_length_b 2.9212(2)
_cell_length_c 4.6745(4)
_cell_volume 133.4
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'H.572 O2 Ti.858'
_cod_database_code 1000112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 c 0.1329(8) 0.25 0.9932(15) 0.8571 0 d
O1 O2- 4 c 0.2850(5) 0.25 0.7116(7) 1. 0 d
O2 O2- 4 c 0.9618(5) 0.25 0.2294(6) 1. 0 d
H1 H1+ 4 c 0.5127(46) 0.25 0.0939(178) 0.5714 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
O2- -2.000
H1+ 1.000
|
1000113.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000113
loop_
_publ_author_name
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-NH~4~(VO~2~)(HPO~4~)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(92)90035-T
_journal_volume 97
_journal_year 1992
_chemical_formula_structural '(N H4) (V O2) (H P O4)'
_chemical_formula_sum 'H5 N O6 P V'
_chemical_name_systematic
;
Ammonium dioxovanadium hydrogenphosphate - $-alpha
;
_space_group_IT_number 29
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 29
_symmetry_space_group_name_Hall 'P -2a -2ab'
_symmetry_space_group_name_H-M 'P b 21 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.830(1)
_cell_length_b 9.233(2)
_cell_length_c 8.817(2)
_cell_volume 556.0
_refine_ls_R_factor_all 0.037
_cod_database_code 1000113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+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
V1 0.0091(1) .0000(1) 0.0001(1) 0.0191(1) 0.0008(1) 0.0120(1)
P1 0.0117(2) -0.0007(2) .0000(1) 0.0160(2) -0.0013(2) 0.0109(1)
N1 0.0257(9) -0.0051(8) 0.0033(7) 0.0263(9) -0.0039(7) 0.0219(8)
O1 0.0108(4) 0.0002(5) 0.0003(4) 0.0304(8) 0.0042(6) 0.0151(5)
O2 0.0149(5) 0.0056(6) 0.0010(4) 0.0279(7) -0.0007(7) 0.0130(4)
O3 0.0128(5) 0.0041(6) -0.0015(4) 0.0420(9) -0.0053(7) 0.0163(5)
O4 0.0316(9) -0.0099(7) 0.0007(6) 0.0242(7) 0.0042(6) 0.0180(6)
O5 0.0322(9) 0.0037(7) 0.0010(7) 0.0214(7) 0.0063(7) 0.0302(9)
O6 0.0235(7) .0000(5) -0.0029(6) 0.0167(6) -0.0043(5) 0.0229(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V5+ 4 a 0.02856(4) 0. 0.51851(3) 1. 0 d
P1 P5+ 4 a 0.31578(7) 0.06376(7) 0.80033(5) 1. 0 d
N1 N3- 4 a 0.7796(4) 0.2582(3) 0.8059(3) 1. 4 d
O1 O2- 4 a 0.2944(2) 0.0538(2) 0.4470(2) 1. 0 d
O2 O2- 4 a 0.4845(2) 0.0085(2) 0.7000(2) 1. 0 d
O3 O2- 4 a 0.1256(2) 0.0763(3) 0.7077(2) 1. 0 d
O4 O2- 4 a 0.2842(3) 0.9486(2) 0.9282(2) 1. 0 d
O5 O2- 4 a 0.0320(4) 0.8288(3) 0.5418(3) 1. 0 d
O6 O2- 4 a 0.3712(3) 0.2026(2) 0.8785(2) 1. 0 d
H1 H1+ 4 a 0.650(9) 0.259(6) 0.808(7) 1. 0 d
H2 H1+ 4 a 0.824(9) 0.226(7) 0.908(7) 1. 0 d
H3 H1+ 4 a 0.836(9) 0.327(7) 0.781(7) 1. 0 d
H4 H1+ 4 a 0.793(9) 0.211(7) 0.722(7) 1. 0 d
H5 H1+ 4 a 0.241(9) 0.866(7) 0.912(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1000114.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000114
loop_
_publ_author_name
'Le Bail, A'
'Hemon-Ribaud, A'
'Courbion, G'
_publ_section_title
;
Synthesis and structure approach of K~3~Ba~7~Al~6~F~33~Cl~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 234
_journal_page_last 244
_journal_paper_doi 10.1006/jssc.1993.1343
_journal_volume 107
_journal_year 1993
_chemical_formula_structural 'K2.908 Ba7.092 Al6 F33 Cl2'
_chemical_formula_sum 'Al6 Ba7.092 Cl2 F33 K2.908'
_chemical_name_systematic
;
Potassium barium aluminium fluoride chloride (2.9/7.1/6/33/2)
;
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 18.863(4)
_cell_length_b 18.863(2)
_cell_length_c 7.636(2)
_cell_volume 2353.0
_refine_ls_R_factor_all 0.03
_cod_database_code 1000114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Al1 0.0193(10) 0.0113(11) -0.0017(7) 0.0193(10) 0.0017(7) 0.0299(17)
Al2 0.0166(10) 0.0026(12) -0.0004(7) 0.0166(10) 0.0004(7) 0.0198(15)
Al3 0.0136(9) 0.0066(11) -0.0027(6) 0.0136(9) 0.0027(6) 0.0180(15)
Ba1 0.0192(2) 0.0037(3) -0.0049(2) 0.0192(2) 0.0049(2) 0.0284(3)
Ba2 0.0334(4) 0.0209(4) -0.0002(2) 0.0334(4) 0.0002(2) 0.0297(7)
K1 0.0334(4) 0.0209(4) -0.0002(2) 0.0334(4) 0.0002(2) 0.0297(7)
Ba3 0.0201(3) 0.0081(3) 0.0019(2) 0.0201(3) -0.0019(2) 0.0209(4)
K2 0.0201(3) 0.0081(3) 0.0019(2) 0.0201(3) -0.0019(2) 0.0209(4)
K3 0.0277(7) 0.0130(4) 0.0031(3) 0.0261(8) 0.0062(6) 0.0218(6)
Ba4 0.0277(7) 0.0130(4) 0.0031(3) 0.0261(8) 0.0062(6) 0.0218(6)
K4 0.0234(6) 0.0092(3) -0.0026(2) 0.0184(6) -0.0052(4) 0.0229(5)
Ba5 0.0234(6) 0.0092(3) -0.0026(2) 0.0184(6) -0.0052(4) 0.0229(5)
Cl1 0.0378(34) 0.0189(17) 0. 0.0378(34) 0. 0.0421(54)
Cl2 0.0326(33) 0.0163(17) 0. 0.0326(33) 0. 0.1125(114)
Cl3 0.0202(17) 0.0101(9) 0. 0.0202(17) 0. 0.0260(23)
Cl4 0.028(2) 0.014(1) 0. 0.028(2) 0. 0.0252(22)
F1 0.0438(35) 0.0402(36) 0.0015(30) 0.0718(44) -0.0135(372) 0.0323(25)
F2 0.0268(26) 0.0145(25) 0.0117(25) 0.0457(29) 0.0132(32) 0.0278(21)
F3 0.0266(41) 0.0169(34) -0.0210(41) 0.0302(40) -0.0082(42) 0.0416(45)
F4 0.0194(40) 0.0163(40) -0.0008(47) 0.0418(57) 0.0123(56) 0.0852(85)
F5 0.0228(24) 0.0180(22) 0.0011(22) 0.0340(27) 0.0058(24) 0.0386(29)
F6 0.0264(22) 0.0199(21) -0.0018(21) 0.0318(26) -0.0028(21) 0.0315(25)
F7 0.0273(35) 0.0142(24) -0.0053(22) 0.0284(49) -0.0106(45) 0.0248(45)
F8 0.0527(39) 0.0302(45) 0.0022(21) 0.0527(39) -0.0022(21) 0.0258(33)
F9 0.1765(136) 0.1520(45) 0.0101(32) 0.1765(136) -0.0101(32) 0.0559(73)
F10 0.0542(41) 0.0162(49) 0.0122(27) 0.0542(41) -0.0122(27) 0.0392(44)
F11 0.0438(34) 0.0173(41) -0.0210(24) 0.0438(34) 0.0210(24) 0.0459(50)
F12 0.1779(360) 0.174(37) -0.0010(37) 0.1779(360) 0.0010(37) 0.0167(89)
F13 0.0489(96) -0.0074(63) 0.0088(95) 0.0278(73) 0.0076(80) 0.0599(106)
F14 0.0319(74) 0.0116(86) -0.0098(46) 0.0319(74) 0.0098(46) 0.0300(94)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 6 i 0.1339(1) 0.8661(1) 0.7263(6) 1. 0 d
Al2 Al3+ 6 i 0.2009(1) 0.7991(1) 0.3241(5) 1. 0 d
Al3 Al3+ 6 i 0.5345(1) 0.4655(1) 0.1903(5) 1. 0 d
Ba1 Ba2+ 6 i 0.75003(2) 0.24997(2) 0.2339(1) 1. 0 d
Ba2 Ba2+ 6 i 0.08657(3) 0.91343(3) 0.2574(1) 0.891(6) 0 d
K1 K1+ 6 i 0.08657(3) 0.91343(3) 0.2574(1) 0.109(6) 0 d
Ba3 Ba2+ 6 i 0.42039(2) 0.57961(2) 0.2680(1) 0.852(6) 0 d
K2 K1+ 6 i 0.42039(2) 0.57961(2) 0.2680(1) 0.148(6) 0 d
K3 K1+ 6 g 0.33355(7) 0. 0. 0.650(5) 0 d
Ba4 Ba2+ 6 g 0.33355(7) 0. 0. 0.350(5) 0 d
K4 K1+ 6 h 0.32891(7) 0. 0.5 0.547(5) 0 d
Ba5 Ba2+ 6 h 0.32891(7) 0. 0.5 0.453(5) 0 d
Cl1 Cl1- 1 a 0. 0. 0. 1. 0 d
Cl2 Cl1- 1 b 0. 0. 0.5 1. 0 d
Cl3 Cl1- 2 d 0.3333 0.6667 0.4900(9) 1. 0 d
Cl4 Cl1- 2 d 0.3333 0.6667 0.9932(9) 1. 0 d
F1 F1- 12 j 0.2367(4) 0.3396(5) 0.2275(8) 1. 0 d
F2 F1- 12 j 0.4349(3) 0.0036(5) 0.2787(7) 1. 0 d
F3 F1- 12 j 0.2370(5) 0.3426(6) 0.7806(13) 0.63(1) 0 d
F4 F1- 12 j 0.0378(5) 0.8304(6) 0.6165(16) 0.63(1) 0 d
F5 F1- 12 j 0.1256(3) 0.4962(4) 0.9331(7) 1. 0 d
F6 F1- 12 j 0.1601(3) 0.4542(3) 0.4508(7) 1. 0 d
F7 F1- 3 e 0.5 0. 0. 1. 0 d
F8 F1- 6 i 0.1604(3) 0.8396(3) 0.5056(12) 1. 0 d
F9 F1- 6 i 0.1055(4) 0.8945(4) 0.9244(17) 1. 0 d
F10 F1- 6 i 0.2399(3) 0.7601(3) 0.1637(13) 1. 0 d
F11 F1- 6 i 0.5725(3) 0.4275(3) 0.3560(12) 1. 0 d
F12 F1- 6 i 0.1781(6) 0.8219(6) 0.8464(27) 0.37(1) 0 d
F13 F1- 12 j 0.0392(9) 0.7775(9) 0.7371(25) 0.37(1) 0 d
F14 F1- 6 i 0.0844(7) 0.9156(7) 0.6271(26) 0.37(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Ba2+ 2.000
K1+ 1.000
Cl1- -1.000
F1- -1.000
|
1000115.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000115
loop_
_publ_author_name
'Marcos, M D'
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Synthesis and crystal structure of a tubular hydroxyphosphite:
Zn~11~(HPO~3~)~8~(OH)~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 250
_journal_page_last 257
_journal_paper_doi 10.1006/jssc.1993.1345
_journal_volume 107
_journal_year 1993
_chemical_formula_structural 'Zn11 (H P O3)8 (O H)6'
_chemical_formula_sum 'H14 O30 P8 Zn11'
_chemical_name_systematic
;
Zinc octakis(hydrogenphosphate(III)) hexahydroxide
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 12.872(1)
_cell_length_b 12.872(1)
_cell_length_c 4.9772(4)
_cell_volume 714.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1000115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_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
Zn1 0.0190(2) 0.0093(1) -0.0020(2) 0.0205(2) -0.0029(2) 0.0157(2)
P1 0.0123(3) 0.0050(3) .0000(2) 0.0123(3) .0000(2) 0.0122(5)
P2 0.0092(4) 0.0046(2) 0. 0.0092(4) 0. 0.0152(8)
O1 0.0245(11) 0.0102(8) -0.0005(9) 0.0149(9) 0.0019(8) 0.0131(9)
O2 0.0188(10) 0.0047(12) 0.0054(7) 0.0188(10) -0.0054(7) 0.0130(13)
O3 0.0134(10) 0.0069(12) -0.0011(8) 0.0134(10) 0.0011(8) 0.0487(26)
O4 0.0187(10) 0.0112(13) 0.0020(6) 0.0187(10) -0.0020(6) 0.0145(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
Zn1 Zn2+ 12 d 0.42918(4) 0.34856(4) 0. 0.9167 0 d
P1 P3+ 6 c 0.16139(5) 0.83861(5) 0.9810(3) 1. 0 d
P2 P3+ 2 b 0.6667 0.3333 0.7538(5) 1. 0 d
O1 O2- 12 d 0.3437(2) 0.0736(2) 0.6437(5) 1. 0 d
O2 O2- 6 c 0.1981(2) 0.8019(2) 0.7180(7) 1. 0 d
O3 O2- 6 c 0.3987(2) 0.6013(2) 0.339(1) 1. 0 d
O4 O2- 6 c 0.4747(1) 0.5253(1) 0.8018(7) 1. 1 d
H1 H1+ 6 c 0.449(3) 0.551(3) 0.94(1) 1. 0 d
H2 H1+ 6 c 0.099(4) -0.099(4) 0.93(1) 1. 0 d
H3 H1+ 2 b 0.6667 0.3333 0.47(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P3+ 3.000
O2- -2.000
H1+ 1.000
|
1000116.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000116
loop_
_publ_author_name
'Ganne, M'
'Jouanneaux, A'
'Tournoux, M'
'Le Bail, A'
_publ_section_title
;
Structure and phase transitions of low-dimensional thallium vanadium
bronze Tl~x~V~2~O~5~ (0.44<=x<=0.48)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 186
_journal_page_last 198
_journal_paper_doi 10.1016/0022-4596(92)90024-P
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'Tl0.5 V2 O5'
_chemical_formula_sum 'O5 Tl0.5 V2'
_chemical_name_systematic 'Thallium vanadium oxide (0.5/2/5)'
_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 100.90(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.609(8)
_cell_length_b 3.6877(2)
_cell_length_c 9.629(6)
_cell_volume 404.8
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'O5 Tl.5 V2'
_cod_database_code 1000116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 2 d 0. 0.5 0.5 1. 0 d
V1 V5+ 4 i 0.2079(4) 0. 0.8447(4) 1. 0 d
V2 V5+ 4 i 0.0888(4) 0. 0.1533(4) 1. 0 d
O1 O2- 4 i 0.3745(11) 0. 0.8726(10) 1. 0 d
O2 O2- 4 i 0.0989(9) 0. 0.3221(13) 1. 0 d
O3 O2- 4 i 0.0603(12) 0. 0.9063(11) 1. 0 d
O4 O2- 4 i 0.2662(12) 0. 0.1128(9) 1. 0 d
O5 O2- 4 i 0.1738(10) 0. 0.6832(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
V5+ 4.750
O2- -2.000
|
1000117.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000117
loop_
_publ_author_name
'Berger, R'
'Oennerud, P'
'Laligant, Y'
'Le Bail, A'
_publ_section_title
;
The structure of Li3 Cu2 O4, a compound with formal mixed valence
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 295
_journal_page_last 299
_journal_paper_doi 10.1016/0925-8388(93)90415-J
_journal_volume 190
_journal_year 1993
_chemical_formula_structural 'Li3 (Cu2 O4)'
_chemical_formula_sum 'Cu2 Li3 O4'
_chemical_name_systematic 'Trilithium tetraoxodicuprate'
_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 119.10(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.946(5)
_cell_length_b 2.778(2)
_cell_length_c 7.260(5)
_cell_volume 175.3
_refine_ls_R_factor_all 0.076
_cod_database_code 1000117
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
Li1 Li1+ 2 c 0. 0. 0.5 1. 0 d
Li2 Li1+ 4 i 0.362(2) 0. 0.132(2) 1. 0 d
Cu1 Cu2+ 4 i 0.1609(1) 0. 0.2729(3) 1. 0 d
O1 O2- 4 i 0.5671(6) 0. 0.3442(8) 1. 0 d
O2 O2- 4 i 0.2564(5) 0. 0.8211(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.500
O2- -2.000
|
1000118.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000118
loop_
_publ_author_name
'Le Bail, A'
'Marcos, M D'
'Amoros, P'
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2607
_journal_page_last 2613
_journal_paper_doi 10.1021/ic00090a021
_journal_volume 33
_journal_year 1994
_chemical_formula_structural '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum 'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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 121.83(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.046(3)
_cell_length_b 8.147(1)
_cell_length_c 7.548(2)
_cell_volume 629.4
_refine_ls_R_factor_all 0.032
_cod_database_code 1000118
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 e 0. 0.7556(3) 0.25 1. 0 d
P1 P1+ 8 f 0.2271(2) 0.6658(3) 0.7122(4) 1. 0 d
O1 O2- 8 f 0.1437(3) 0.7861(4) 0.5472(5) 1. 0 d
O2 O2- 8 f 0.1274(3) 0.7922(4) 0.1589(5) 1. 0 d
O3 O2- 4 e 0. 0.0337(5) 0.25 1. 2 d
O4 O2- 4 e 0. 0.5653(7) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P1+ 1.000
O2- -2.000
H1+ 1.000
|
1000119.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000119
loop_
_publ_author_name
'Le Bail, A'
'Marcos, M D'
'Amoros, P'
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2607
_journal_page_last 2613
_journal_paper_doi 10.1021/ic00090a021
_journal_volume 33
_journal_year 1994
_chemical_formula_analytical '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_structural '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum 'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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 122.75(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.179(4)
_cell_length_b 8.096(1)
_cell_length_c 7.638(3)
_cell_volume 633.4
_refine_ls_R_factor_all 0.052
_cod_database_code 1000119
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 e 0. 0.7582(4) 0.25 1. 0 d
P1 P1+ 8 f 0.2295(3) 0.6646(4) 0.7135(5) 1. 0 d
O1 O2- 8 f 0.1460(6) 0.7916(7) 0.5456(9) 1. 0 d
O2 O2- 8 f 0.1251(6) 0.7910(7) 0.1563(9) 1. 0 d
O3 O2- 4 e 0. 0.0325(9) 0.25 1. 2 d
O4 O2- 4 e 0. 0.5679(11) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P1+ 1.000
O2- -2.000
H1+ 1.000
|
1000120.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000120
loop_
_publ_author_name
'Le Bail, A'
'Marcos, M D'
'Amoros, P'
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2607
_journal_page_last 2613
_journal_paper_doi 10.1021/ic00090a021
_journal_volume 33
_journal_year 1994
_chemical_formula_analytical '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_structural '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum 'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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 122.69(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.195(5)
_cell_length_b 8.111(1)
_cell_length_c 7.651(3)
_cell_volume 636.9
_refine_ls_R_factor_all 0.046
_cod_database_code 1000120
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 e 0. 0.7582(4) 0.25 1. 0 d
P1 P1+ 8 f 0.227(2) 0.658(2) 0.725(3) 1. 0 d
O1 O2- 8 f 0.145(1) 0.786(2) 0.553(2) 1. 0 d
O2 O2- 8 f 0.122(1) 0.792(2) 0.152(2) 1. 0 d
O3 O2- 4 e 0. 0.049(3) 0.25 1. 2 d
O4 O2- 4 e 0. 0.562(2) 0.25 1. 0 d
H1 H1+ 8 f 0.181(2) 0.633(2) 0.833(3) 1. 0 d
H2 H1+ 8 f 0.211(2) 0.516(3) 0.624(2) 1. 0 d
H3 H1+ 8 f 0.027(2) 0.121(2) 0.375(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P1+ 1.000
O2- -2.000
H1+ 1.000
|
1000121.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000121
loop_
_publ_author_name
'Le Bail, A'
'Marcos, M D'
'Amoros, P'
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2607
_journal_page_last 2613
_journal_paper_doi 10.1021/ic00090a021
_journal_volume 33
_journal_year 1994
_chemical_formula_analytical '(V O) (H2 P O2)2 (H2 O)1.24'
_chemical_formula_structural '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum 'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_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 123.34(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.262(8)
_cell_length_b 8.069(2)
_cell_length_c 7.702(5)
_cell_volume 636.6
_refine_ls_R_factor_all 0.082
_cod_database_code 1000121
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 e 0. 0.7516(6) 0.25 1. 0 d
P1 P1+ 8 f 0.2305(6) 0.6683(6) 0.7057(9) 1. 0 d
O1 O2- 8 f 0.1549(9) 0.792(1) 0.543(1) 1. 0 d
O2 O2- 8 f 0.1140(9) 0.786(1) 0.153(1) 1. 0 d
O3 O2- 4 e 0. 0.015(1) 0.25 1. 2 d
O4 O2- 4 e 0. 0.567(1) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P1+ 1.000
O2- -2.000
H1+ 1.000
|
1000122.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000122
loop_
_publ_author_name
'Le Bail, A.'
'Mercier, A. M.'
_publ_section_title
;
Helical octahedral cis chains in \a'-BaFeF~5~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 15
_journal_page_last 24
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Ba (Fe F5)'
_chemical_formula_sum 'Ba F5 Fe'
_chemical_name_systematic
;
Barium catena-pentafluoroferrate(III) - \a'
;
_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 93.45(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.532(1)
_cell_length_b 7.901(1)
_cell_length_c 11.398(1)
_cell_volume 856.9
_refine_ls_R_factor_all 0.022
_cod_database_code 1000122
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 0.0119(1) -0.0002(1) -0.0002(1) 0.0124(1) -0.0004(1) 0.0098(1)
Ba2 0.0106(1) 0.0001(1) 0.0008(1) 0.0118(1) -0.0004(1) 0.0102(1)
Fe1 0.0077(1) 0.0004(1) 0.0003(1) 0.0109(2) 0.0007(1) 0.0089(2)
Fe2 0.0094(2) -0.0002(1) 0.0005(1) 0.0104(2) -0.0006(1) 0.0086(2)
F1 0.0104(7) -0.0040(6) 0.0021(6) 0.0208(9) 0.0001(7) 0.0158(8)
F2 0.0132(8) -0.0042(7) 0.0009(6) 0.0363(12) -0.0039(7) 0.0107(8)
F3 0.0162(8) 0.0014(7) 0.0006(6) 0.0172(8) 0.0033(6) 0.0139(8)
F4 0.0282(10) -0.0021(7) -0.0013(7) 0.0126(8) -0.0047(6) 0.0156(8)
F5 0.0118(8) 0.0031(7) 0.0035(6) 0.0319(11) 0.0011(7) 0.0141(8)
F6 0.0181(8) -0.0017(8) 0.0020(6) 0.0306(11) 0.0015(7) 0.0097(8)
F7 0.0183(9) 0.0035(7) -0.0064(8) 0.0124(8) -0.0029(8) 0.0359(12)
F8 0.0207(9) 0.0017(7) -0.0015(6) 0.0155(8) 0.0016(6) 0.0140(8)
F9 0.0200(9) -0.0060(7) 0.0017(7) 0.0157(8) -0.0085(7) 0.0204(9)
F10 0.0114(7) -0.0034(6) 0.0008(6) 0.0133(8) -0.0005(6) 0.0169(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0.27411(2) 0.21619(2) 0.04362(1) 1. 0 d
Ba2 Ba2+ 4 e 0.81343(2) 0.28471(2) 0.14388(1) 1. 0 d
Fe1 Fe3+ 4 e 0.50624(4) 0.30595(5) 0.31574(3) 1. 0 d
Fe2 Fe3+ 4 e 0.12969(4) 0.20643(5) 0.33963(3) 1. 0 d
F1 F1- 4 e 0.3262(2) 0.1928(3) 0.2881(2) 1. 0 d
F2 F1- 4 e 0.5307(2) 0.2727(3) 0.1526(2) 1. 0 d
F3 F1- 4 e 0.0938(2) 0.3423(3) 0.2021(2) 1. 0 d
F4 F1- 4 e 0.1773(2) 0.3850(3) 0.4464(2) 1. 0 d
F5 F1- 4 e 0.9356(2) 0.2152(3) 0.3649(2) 1. 0 d
F6 F1- 4 e 0.5141(2) 0.6847(3) 0.5201(2) 1. 0 d
F7 F1- 4 e 0.6306(2) 0.1169(3) 0.3476(2) 1. 0 d
F8 F1- 4 e 0.1865(2) 0.0476(3) 0.4581(2) 1. 0 d
F9 F1- 4 e 0.0953(2) 0.0179(3) 0.2210(2) 1. 0 d
F10 F1- 4 e 0.3220(2) 0.5592(2) 0.6672(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000123.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000123
loop_
_publ_author_name
'Laligant, Y'
'Permer, L'
'Le Bail, A'
_publ_section_title
;
Crystal structure of Fe4 V2 Mo3 O20 determined from conventional X-ray
powder diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 325
_journal_page_last 334
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Fe4 V1.98 Mo3.02 O20'
_chemical_formula_sum 'Fe4 Mo3.02 O20 V1.98'
_chemical_name_systematic
;
Iron vanadium molybdenum oxide (4/1.98/3.02/20)
;
_space_group_IT_number 91
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 91
_symmetry_space_group_name_Hall 'P 4w 2c'
_symmetry_space_group_name_H-M 'P 41 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.5390(3)
_cell_length_b 9.5390(3)
_cell_length_c 17.1411(5)
_cell_volume 1559.7
_refine_ls_R_factor_all 0.03
_cod_database_code 1000123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
y,-x,3/4+z
-x,y,-z
x,-y,1/2-z
-y,-x,1/4-z
y,x,3/4-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 d 0.4010(3) 0.2627(3) 0.0941(1) 0.86(1) 0 d
V1 V5+ 8 d 0.4010(3) 0.2627(3) 0.0941(1) 0.14(1) 0 d
Mo2 Mo6+ 4 a 0. 0.8386(4) 0. 0.86 0 d
V2 V5+ 4 a 0. 0.8386(4) 0. 0.14 0 d
Fe1 Fe3+ 8 d 0.2485(6) 0.5918(5) 0.0601(2) 1. 0 d
Fe2 Fe3+ 8 d 0.7462(6) 0.0930(5) 0.0612(2) 1. 0 d
V3 V5+ 4 b 0.5 0.8327(7) 0. 0.78 0 d
Mo3 Mo6+ 4 b 0.5 0.8327(7) 0. 0.22 0 d
V4 V5+ 4 a 0. 0.3342(7) 0. 0.78 0 d
Mo4 Mo6+ 4 a 0. 0.3342(7) 0. 0.22 0 d
O1 O2- 8 d 0.282(2) 0.152(2) 0.0534(8) 1. 0 d
O2 O2- 8 d 0.575(2) 0.222(2) 0.0745(7) 1. 0 d
O3 O2- 8 d 0.389(2) 0.443(2) 0.0640(8) 1. 0 d
O4 O2- 8 d 0.405(2) 0.248(2) 0.4268(8) 1. 0 d
O5 O2- 8 d 0.906(2) 0.745(2) 0.4255(8) 1. 0 d
O6 O2- 8 d 0.041(2) 0.110(2) 0.1969(8) 1. 0 d
O7 O2- 8 d 0.111(2) 0.571(2) 0.4535(8) 1. 0 d
O8 O2- 8 d 0.244(2) 0.640(2) 0.9443(8) 1. 0 d
O9 O2- 8 d 0.617(2) 0.059(2) 0.4542(8) 1. 0 d
O10 O2- 8 d 0.272(2) 0.913(2) 0.1861(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
V5+ 4.990
Fe3+ 3.000
O2- -2.000
|
1000124.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000124
loop_
_publ_author_name
'Le Bail, A'
'Permer, L'
'Laligant, Y'
_publ_section_title 'Structure of Fe V Mo O7'
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 883
_journal_page_last 892
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Fe V Mo O7'
_chemical_formula_sum 'Fe Mo O7 V'
_chemical_name_systematic 'Iron(III) vanadium molybdenum oxide'
_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 96.174(1)
_cell_angle_beta 90.260(1)
_cell_angle_gamma 101.273(1)
_cell_formula_units_Z 2
_cell_length_a 5.5703(1)
_cell_length_b 6.6741(1)
_cell_length_c 7.9032(2)
_cell_volume 286.4
_refine_ls_R_factor_all 0.024
_cod_database_code 1000124
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 Fe3+ 2 i 0.1702(4) 0.6903(3) 0.5978(3) 1. 0 d
V1 V5+ 2 i 0.6865(5) 0.7588(4) 0.3341(3) 0.94(1) 0 d
Mo1 Mo6+ 2 i 0.6865(5) 0.7588(4) 0.3341(3) 0.06(1) 0 d
Mo2 Mo6+ 2 i 0.2999(3) 0.2103(2) 0.1082(2) 0.94(1) 0 d
V2 V5+ 2 i 0.2999(3) 0.2103(2) 0.1082(2) 0.06(1) 0 d
O1 O2- 2 i 0.896(2) 0.638(1) 0.424(1) 1. 0 d
O2 O2- 2 i 0.212(1) 0.005(1) 0.608(1) 1. 0 d
O3 O2- 2 i 0.769(1) 0.040(1) 0.9057(9) 1. 0 d
O4 O2- 2 i 0.670(1) 0.719(1) 0.097(1) 1. 0 d
O5 O2- 2 i 0.414(2) 0.693(1) 0.410(1) 1. 0 d
O6 O2- 2 i 0.437(2) 0.703(1) 0.764(1) 1. 0 d
O7 O2- 2 i 0.928(2) 0.692(1) 0.796(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
V5+ 5.000
Mo6+ 6.000
O2- -2.000
|
1000125.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000125
loop_
_publ_author_name
'Gibaud, A'
'Le Bail, A'
'Bulou, A'
_publ_section_title
;
A re-investigation of the room-temperature phase of K Al F4: evidence
of antiphase domains
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 4623
_journal_page_last 4633
_journal_paper_doi 10.1088/0022-3719/19/24/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'K (Al F4)'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic 'Potassium tetrafluoroaluminate - II'
_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 5.0424(1)
_cell_length_b 5.0424(1)
_cell_length_c 6.1564(1)
_cell_volume 156.5
_refine_ls_R_factor_all 0.042
_cod_database_code 1000125
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
K1 0.0127(5) 0.0077(12) 0. 0.0127(5) 0. 0.0243(10)
Al1 0.0035(6) 0. 0. 0.0035(6) 0. 0.0113(10)
F1 0.0238(3) 0. 0. 0.0238(3) 0. 0.0135(6)
F2 0.0049(2) -0.0028(3) 0. 0.0049(2) 0. 0.0320(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
K1 K1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0. 0.2830(2) 1. 0 d
F2 F1- 4 g 0.2984(1) 0.7984 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000126.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000126
loop_
_publ_author_name
'Gibaud, A'
'Le Bail, A'
'Bulou, A'
_publ_section_title
;
A re-investigation of the room-temperature phase of K Al F4: evidence
of antiphase domains
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 4623
_journal_page_last 4633
_journal_paper_doi 10.1088/0022-3719/19/24/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'K (Al F4)'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic 'Potassium tetrafluoroaluminate - II'
_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 5.0431(1)
_cell_length_b 5.0431(1)
_cell_length_c 6.1567(1)
_cell_volume 156.6
_refine_ls_R_factor_all 0.0311
_cod_database_code 1000126
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
K1 0.0157(3) 0.0001(10) 0. 0.0157(3) 0. 0.0211(6)
Al1 0.0061(1) 0. 0. 0.0061(4) 0. 0.0033(5)
F1 0.0324(5) 0. 0. 0.0324(5) 0. -0.0006(6)
F2 0.0058(5) -0.0044(7) 0. 0.0058(5) 0. 0.0333(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0. 0.2843(2) 1. 0 d
F2 F1- 4 g 0.2986(1) 0.7986 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000127.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000127
loop_
_publ_author_name
'Gibaud, A'
'Le Bail, A'
'Bulou, A'
_publ_section_title
;
A re-investigation of the room-temperature phase of K Al F4: evidence
of antiphase domains
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 4623
_journal_page_last 4633
_journal_paper_doi 10.1088/0022-3719/19/24/007
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'K (Al F4)'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic 'Potassium tetrafluoroaluminate - I'
_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 5.0432(1)
_cell_length_b 5.0432(1)
_cell_length_c 6.1573(1)
_cell_volume 156.6
_refine_ls_R_factor_all 0.0458
_cod_database_code 1000127
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
K1 0.0160(5) 0.0024(7) 0. 0.0160(5) 0. 0.0199(99)
Al1 0.0054(7) 0. 0. 0.0054(7) 0. 0.0044(8)
F1 0.0345(10) 0. 0. 0.0345(10) 0. -0.0019(6)
F2 0.0128(9) -0.0105(10) 0. 0.0128(9) 0. 0.0352(15)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0. 0.2859(3) 1. 0 d
F2 F1- 4 g 0.2940(3) 0.794 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000128.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-08 13:29:32 +0300 (Fri, 08 Sep 2017) $
#$Revision: 200367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000128
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
_publ_section_title 'Structure of (Pd (N H3)4) Cr2 O7'
_journal_coden_ASTM PODIE2
_journal_issue 3
_journal_name_full 'Powder Diffraction'
_journal_page_first 159
_journal_page_last 164
_journal_paper_doi 10.1017/S0885715600014640
_journal_volume 10
_journal_year 1995
_chemical_formula_structural '(Pd (N H3)4) (Cr2 O7)'
_chemical_formula_sum 'Cr2 H12 N4 O7 Pd'
_chemical_name_systematic 'Tetraamminepalladium dichromate'
_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 105.50(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.771(3)
_cell_length_b 11.578(1)
_cell_length_c 11.852(4)
_cell_volume 1027.6
_refine_ls_R_factor_all 0.075
_cod_depositor_comments
;
Removing the 'H1' dummy atom since hydrogen atoms are already represented
using the _atom_site_attached_hydrogens data item. Correcting the number of
hydrogen atoms attached to N atoms from '4' to '3'.
Antanas Vaitkus,
2017-09-08
;
_cod_original_formula_sum 'H12 Cr2 N4 O7 Pd'
_cod_database_code 1000128
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
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
Pd2 Pd2+ 2 c 0. 0. 0.5 1. 0 d
Cr1 Cr6+ 4 e 0.3866(4) 0.2607(6) 0.8162(4) 1. 0 d
Cr2 Cr6+ 4 e 0.7123(4) 0.2718(5) 0.7105(4) 1. 0 d
N1 N3- 4 e -0.0101(17) 0.1792(10) 0.0095(17) 1. 3 d
N2 N3- 4 e 0.2849(26) 0.0129(19) 0.0658(19) 1. 3 d
N3 N3- 4 e 0.0053(17) 0.0179(15) 0.6788(10) 1. 3 d
N4 N3- 4 e 0.2778(26) 0.0113(18) 0.5492(19) 1. 3 d
O1 O2- 4 e 0.2912(15) 0.2231(16) 0.6927(13) 1. 0 d
O2 O2- 4 e 0.3361(16) 0.1944(13) 0.9260(15) 1. 0 d
O3 O2- 4 e 0.3455(17) 0.4018(18) 0.8236(13) 1. 0 d
O4 O2- 4 e 0.6442(18) 0.1719(15) 0.6141(15) 1. 0 d
O5 O2- 4 e 0.9273(13) 0.2578(22) 0.7654(11) 1. 0 d
O6 O2- 4 e 0.6518(18) 0.4040(17) 0.6552(14) 1. 0 d
O7 O2- 4 e 0.6253(14) 0.2402(22) 0.8377(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
Cr6+ 6.000
N3- -3.000
O2- -2.000
|
1000129.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:37:59 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000129
loop_
_publ_author_name
'Le Bail, A.'
'Ferey, G.'
'Mercier, A.-M.'
'de Kozak, A.'
'Samouel, M.'
_publ_section_title
;
Structure determination of \b- and \g-BaAlF~5~ by X-ray and
neutron powder diffraction: a model for the
\a\\rightarrow \b \\leftarrow \\rightarrow \g
transitions
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(90)90269-4
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Ba (Al F5)'
_chemical_formula_sum 'Al Ba F5'
_chemical_name_systematic
;
Barium catena-pentafluoroaluminate - \a
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.7168(3)
_cell_length_b 5.6054(2)
_cell_length_c 4.9329(1)
_cell_volume 379.3
_refine_ls_R_factor_all 0.027
_cod_database_code 1000129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 -0.0943(2) 0.0905(5) 0.0197(4) 1. 0 d
Al1 Al3+ 4 a 0.8348(2) 0.5981(7) 0.4362(8) 1. 0 d
F1 F1- 4 a 0.7260(2) 0.1454(5) 0.8142(5) 1. 0 d
F2 F1- 4 a 0.5812(2) 0.2151(5) 0.1164(5) 1. 0 d
F3 F1- 4 a 0.8959(2) 0.3334(5) 0.5496(5) 1. 0 d
F4 F1- 4 a -0.0792(2) 0.5997(5) 0.1563(5) 1. 0 d
F5 F1- 4 a 0.7511(2) 0.4099(5) 0.2258(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000130.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:37:59 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000130
loop_
_publ_author_name
'Le Bail, A.'
'Ferey, G.'
'Mercier, A.-M.'
'de Kozak, A.'
'Samouel, M.'
_publ_section_title
;
Structure determination of \b- and \g-BaAlF~5~ by X-ray and
neutron powder diffraction: a model for the
\a\\rightarrow \b \\leftarrow \\rightarrow \g
transitions
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(90)90269-4
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Ba (Al F5)'
_chemical_formula_sum 'Al Ba F5'
_chemical_name_systematic 'Barium catena-pentafluoroaluminate - \b'
_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 92.426(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.1517(1)
_cell_length_b 19.56659(40)
_cell_length_c 7.5567(2)
_cell_volume 761.0
_refine_ls_R_factor_all 0.023
_cod_database_code 1000130
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
Ba1 Ba2+ 4 e 0.2820(7) 0.0389(2) 0.7400(5) 1. 0 d
Ba2 Ba2+ 4 e 0.2560(7) 0.2700(2) 0.4743(5) 1. 0 d
Al1 Al3+ 4 e 0.2460(11) 0.8680(3) 0.5280(7) 1. 0 d
Al2 Al3+ 4 e 0.7676(12) 0.8925(3) 0.8495(8) 1. 0 d
F1 F1- 4 e 0.9456(7) 0.4002(2) 0.8494(5) 1. 0 d
F2 F1- 4 e 0.7470(7) 0.4830(2) 0.6195(5) 1. 0 d
F3 F1- 4 e 0.2134(8) 0.1983(2) 0.1826(5) 1. 0 d
F4 F1- 4 e 0.5056(6) 0.1142(2) 0.0141(4) 1. 0 d
F5 F1- 4 e 0.4438(7) 0.4037(2) 0.7870(5) 1. 0 d
F6 F1- 4 e 0.2670(6) 0.4543(2) 0.0587(5) 1. 0 d
F7 F1- 4 e 0.0584(7) 0.3489(2) 0.1469(4) 1. 0 d
F8 F1- 4 e 0.5226(6) 0.3841(2) 0.4567(5) 1. 0 d
F9 F1- 4 e 0.5420(7) 0.3446(2) 0.0892(5) 1. 0 d
F10 F1- 4 e 0.2749(8) 0.7882(2) 0.6440(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000131.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:37:59 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000131
loop_
_publ_author_name
'Le Bail, A.'
'Ferey, G.'
'Mercier, A.-M.'
'de Kozak, A.'
'Samouel, M.'
_publ_section_title
;
Structure determination of \b- and \g-BaAlF~5~ by X-ray and
neutron powder diffraction: a model for the
\a\\rightarrow \b \\leftarrow \\rightarrow \g
transitions
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(90)90269-4
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Ba (Al F5)'
_chemical_formula_sum 'Al Ba F5'
_chemical_name_systematic
;
Barium catena-pentafluoroaluminate - \g
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 90.875(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2584(1)
_cell_length_b 9.7298(2)
_cell_length_c 7.3701(2)
_cell_volume 377.0
_refine_ls_R_factor_all 0.029
_cod_database_code 1000131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0.0105(10) 0. 0.8864(7) 1. 0 d
Ba2 Ba2+ 2 a 0.4871(11) 0.3472(6) 0.6389(7) 1. 0 d
Al1 Al3+ 2 a 0.0101(18) 0.6266(9) 0.5701(10) 1. 0 d
Al2 Al3+ 2 a 0.5145(13) 0.7334(8) 0.8680(8) 1. 0 d
F1 F1- 2 a 0.2518(9) 0.0464(7) 0.5324(7) 1. 0 d
F2 F1- 2 a 0.2519(9) 0.2536(7) 0.9442(7) 1. 0 d
F3 F1- 2 a 0.7654(9) 0.0361(7) 0.5553(7) 1. 0 d
F4 F1- 2 a 0.2677(8) 0.7345(8) 0.0329(7) 1. 0 d
F5 F1- 2 a 0.0387(9) 0.5110(7) 0.7553(6) 1. 0 d
F6 F1- 2 a 0.5064(9) 0.9165(6) 0.8419(6) 1. 0 d
F7 F1- 2 a 0.9916(10) 0.2619(5) 0.6009(7) 1. 0 d
F8 F1- 2 a 0.4485(8) 0.0569(6) 0.1350(7) 1. 0 d
F9 F1- 2 a 0.2832(8) 0.7286(7) 0.6782(6) 1. 0 d
F10 F1- 2 a 0.7924(8) 0.7449(7) 0.7038(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000132.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-12-27 16:44:23 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000132
loop_
_publ_author_name
'Le Bail, A.'
'Mercier, A. M.'
_publ_section_title
;
Synthesis and crystal structure of \g-BaZrF~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 229
_journal_page_last 236
_journal_paper_doi 10.1016/0022-4596(92)90179-Y
_journal_volume 101
_journal_year 1992
_chemical_formula_structural 'Ba (Zr F6) (H2 O)0.0375'
_chemical_formula_sum 'Ba F6 H0.075 O0.0375 Zr'
_chemical_name_systematic
;
Barium hexafluorozirconate hydrate (1/1/0.04) - \g
;
_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 91.69(1)
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 13.193(2)
_cell_length_b 7.499(1)
_cell_length_c 19.83899(300)
_cell_volume 1961.9
_refine_ls_R_factor_all 0.016
_cod_original_formula_sum 'H.075 Ba F6 O.0375 Zr'
_cod_database_code 1000132
_cod_depositor_comments
;
Marking attached hydrogen atoms and removing the dummy
hydrogen atom 'H1'.
Antanas Vaitkus,
2016-12-27
;
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 0.0130(1) 0.0016(1) 0.0025(1) 0.0095(1) 0.0012(1) 0.0126(1)
Ba2 0.0106(1) -0.0008(1) 0.0001(1) 0.0102(1) 0.0006(1) 0.0134(1)
Zr1 0.0068(1) 0.0008(1) 0.0010(1) 0.0075(1) -0.0006(1) 0.0097(1)
Zr2 0.0072(1) -0.0013(1) -0.0005(1) 0.0068(1) 0.0003(1) 0.0097(1)
F1 0.0134(5) 0.0013(4) 0.0017(4) 0.0133(5) 0.0008(4) 0.0116(5)
F2 0.0127(5) -0.0026(4) 0.0032(4) 0.0144(5) 0.0006(4) 0.0157(5)
F3 0.0205(6) 0.0054(5) -0.0044(4) 0.0154(5) -0.0063(5) 0.0156(6)
F4 0.0173(6) 0.0036(4) -0.0028(4) 0.0151(5) -0.0016(4) 0.0132(5)
F5 0.0135(5) 0.0011(5) -0.0005(4) 0.0223(6) -0.0054(5) 0.0132(5)
F6 0.0152(5) 0.0022(4) 0.0029(4) 0.0121(5) -0.0013(4) 0.0136(5)
F7 0.0159(5) -0.0010(4) 0.0050(5) 0.0102(5) 0.0015(4) 0.0218(6)
F8 0.0142(5) -0.0027(4) -0.0015(5) 0.0137(6) 0.0046(5) 0.0223(6)
F9 0.0154(5) 0.0071(5) -0.0024(4) 0.0240(7) -0.0067(5) 0.0130(5)
F10 0.0130(5) 0.0014(4) 0.0037(5) 0.0102(5) 0.0046(5) 0.0300(7)
F11 0.0175(6) 0.0008(4) -0.0015(5) 0.0118(6) -0.0053(5) 0.0274(7)
F12 0.0119(5) 0.0082(4) 0.0012(4) 0.0198(6) -0.0006(5) 0.0182(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+ 8 f 0.32238(1) 0.04532(2) 0.20900(1) 1. 0 d
Ba2 Ba2+ 8 f 0.59026(1) 0.23555(2) 0.05596(1) 1. 0 d
Zr1 Zr4+ 8 f 0.15283(1) 0.02202(2) 0.37282(1) 1. 0 d
Zr2 Zr4+ 8 f 0.43164(1) 0.25112(2) 0.87041(1) 1. 0 d
F1 F1- 8 f 0.4803(1) 0.4359(2) 0.56097(6) 1. 0 d
F2 F1- 8 f 0.2349(1) 0.3143(2) 0.66426(7) 1. 0 d
F3 F1- 8 f 0.5487(1) 0.1202(2) 0.54013(7) 1. 0 d
F4 F1- 8 f 0.6381(1) 0.2594(2) 0.72242(7) 1. 0 d
F5 F1- 8 f 0.2882(1) 0.3921(2) 0.53683(6) 1. 0 d
F6 F1- 8 f 0.3251(1) 0.5970(2) 0.71877(6) 1. 0 d
F7 F1- 8 f 0.3991(1) 0.7278(2) 0.60613(7) 1. 0 d
F8 F1- 8 f 0.6647(1) 0.4595(2) 0.61204(8) 1. 0 d
F9 F1- 8 f 0.4889(1) 0.4546(2) 0.68117(7) 1. 0 d
F10 F1- 8 f 0.4041(1) 0.2038(2) 0.62730(8) 1. 0 d
F11 F1- 8 f 0.0415(1) 0.5020(2) 0.16988(8) 1. 0 d
F12 F1- 8 f 0.7097(1) 0.1269(2) 0.61173(7) 1. 0 d
O1 O2- 4 e 0. 0.252(2) 0.75 0.15(1) 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
O2- -2.000
|
1000133.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000133
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Le Bail, A'
_publ_section_title 'Crystal structure of Pd (N O3)2 (H2 O)2'
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 269
_journal_page_last 275
_journal_paper_doi 10.1016/0025-5408(91)90021-D
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Pd (N O3)2 (H2 O)2'
_chemical_formula_sum 'H4 N2 O8 Pd'
_chemical_name_systematic 'Palladium nitrate(V) dihydrate'
_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 4
_cell_length_a 5.0036(3)
_cell_length_b 10.6073(7)
_cell_length_c 11.7223(8)
_cell_volume 622.2
_refine_ls_R_factor_all 0.031
_cod_database_code 1000133
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pd1 0.0247(8) -0.0046(13) 0.0095(15) 0.0171(6) -0.0025(13) 0.0251(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
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.307(1) 0.4436(5) 0.1502(5) 1. 2 d
O2 O2- 8 c 0.323(1) 0.5444(6) 0.4138(6) 1. 0 d
O3 O2- 8 c 0.053(1) 0.6990(5) 0.1728(6) 1. 0 d
O4 O2- 8 c 0.689(1) 0.7444(6) 0.0842(5) 1. 0 d
N1 N5+ 8 c 0.150(2) 0.3343(8) 0.8810(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1000134.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000134
loop_
_publ_author_name
'Hansen, T'
'Le Bail, A'
'Laligant, Y'
_publ_section_title
;
Synthesis and structure approach of barium-oxomercurato(II)-
oxoruthenate(VI) Ba Hg Ru O5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 223
_journal_page_last 230
_journal_paper_doi 10.1006/jssc.1995.1402
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Ba (Hg Ru O5)'
_chemical_formula_sum 'Ba Hg O5 Ru'
_chemical_name_systematic 'Barium pentoxomercuroruthenate(VI)'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 10.1760(1)
_cell_length_b 10.1760(1)
_cell_length_c 8.4121(1)
_cell_volume 754.4
_refine_ls_R_factor_all 0.04
_cod_database_code 1000134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 f 0.3333 0.6667 0.0165(2) 1. 0 d
Hg1 Hg2+ 6 h -0.0120(1) 0.3216(2) 0.25 1. 0 d
Ru1 Ru6+ 6 h 0.0124(2) 0.6694(4) 0.25 1. 0 d
O1 O2- 6 h 0.229(3) 0.122(2) 0.25 1. 0 d
O2 O2- 6 h 0.492(2) 0.313(3) 0.25 1. 0 d
O3 O2- 6 h 0.449(2) 0.569(2) 0.25 1. 0 d
O4 O2- 12 i 0.242(1) 0.356(2) 0.407(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Hg2+ 2.000
Ru6+ 6.000
O2- -2.000
|
1000135.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000135
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title
;
Structure of Sr5 Zr3 F22 determined from an inversion twinned crystal
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1211
_journal_page_last 1222
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'Sr5 Zr3 F22'
_chemical_formula_sum 'F22 Sr5 Zr3'
_chemical_name_systematic 'Pentastrontium trizirconium fluoride'
_space_group_IT_number 18
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.655(1)
_cell_length_b 10.313(1)
_cell_length_c 10.255(1)
_cell_volume 809.6
_refine_ls_R_factor_all 0.036
_cod_database_code 1000135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0119(1) 0.0003(1) 0.0002(1) 0.0079(1) 0.0002(1) 0.0110(1)
Sr2 0.0078(2) -0.0008(2) 0. 0.0107(2) 0. 0.0140(2)
Sr3 0.0088(2) 0.0003(2) 0. 0.0083(2) 0. 0.0092(2)
Sr4 0.0094(2) -0.0004(2) 0. 0.0121(2) 0. 0.0132(2)
Zr1 0.0066(1) -0.0005(1) 0.0001(1) 0.0058(1) 0.0004(1) 0.0087(1)
Zr2 0.0065(2) -0.0005(2) 0. 0.0072(2) 0. 0.0063(2)
F1 0.0138(10) 0.0017(9) 0.0048(9) 0.0103(9) 0.0046(7) 0.0164(8)
F2 0.0122(9) 0.0010(9) -0.0027(8) 0.0137(10) -0.0002(8) 0.0145(9)
F3 0.0121(11) 0.0004(9) 0.0024(7) 0.0154(11) -0.0042(8) 0.0142(9)
F4 0.0176(10) -0.0009(8) -0.0058(8) 0.0076(10) 0.0013(8) 0.0226(10)
F5 0.0139(10) -0.0033(9) -0.0010(9) 0.0164(12) -0.011(1) 0.0261(13)
F6 0.0162(10) 0.0029(8) 0.0005(8) 0.0111(10) -0.0020(8) 0.0149(10)
F7 0.0173(11) -0.0005(10) 0.0041(8) 0.0161(12) 0.0062(9) 0.0165(11)
F8 0.0187(12) 0.0015(11) -0.0027(9) 0.0248(14) 0.0082(10) 0.0178(11)
F9 0.0122(10) -0.0031(88) 0.0002(7) 0.0126(10) 0.0049(8) 0.0159(9)
F10 0.0127(10) 0.001(1) 0.0016(9) 0.0131(10) 0.0059(8) 0.022(1)
F11 0.0129(10) 0.0010(9) 0.0005(7) 0.0147(11) 0.0066(8) 0.0167(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
Sr1 Sr2+ 4 c 0.73775(4) 0.20588(4) 0.25277(3) 1. 0 d
Sr2 Sr2+ 2 a 0. 0. 0.97633(5) 1. 0 d
Sr3 Sr2+ 2 a 0. 0. 0.53878(4) 1. 0 d
Sr4 Sr2+ 2 b 0. 0.5 0.06070(5) 1. 0 d
Zr1 Zr4+ 4 c 0.24693(4) 0.21174(3) 0.22536(3) 1. 0 d
Zr2 Zr4+ 2 b 0. 0.5 0.46166(4) 1. 0 d
F1 F1- 4 c 0.2596(3) 0.3457(2) 0.0748(2) 1. 0 d
F2 F1- 4 c 0.0131(3) 0.2017(3) 0.1246(2) 1. 0 d
F3 F1- 4 c 0.4722(3) 0.1582(3) 0.1250(2) 1. 0 d
F4 F1- 4 c 0.2174(3) 0.0174(2) 0.1672(2) 1. 0 d
F5 F1- 4 c 0.4344(3) 0.3420(3) 0.2932(3) 1. 0 d
F6 F1- 4 c 0.0902(3) 0.3891(2) 0.2936(2) 1. 0 d
F7 F1- 4 c 0.0688(3) 0.1512(3) 0.3645(2) 1. 0 d
F8 F1- 4 c 0.4110(3) 0.1098(3) 0.3703(3) 1. 0 d
F9 F1- 4 c 0.2110(3) 0.6076(2) 0.3994(2) 1. 0 d
F10 F1- 4 c 0.2383(3) 0.1125(2) 0.8857(2) 1. 0 d
F11 F1- 4 c 0.2120(3) 0.3935(3) 0.5273(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000136.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000136
loop_
_publ_author_name
'Dadachov, M S'
'Le Bail, A'
_publ_section_title
;
Structure of zeolitic K2 Ti Si3 O9 . (H2 O) determined ab initio from
powder diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 381
_journal_page_last 390
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'K2 (Ti Si3 O9) (H2 O)'
_chemical_formula_sum 'H2 K2 O10 Si3 Ti'
_chemical_name_systematic 'Dipotassium tecto-titanotrisilicate hydrate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1362(2)
_cell_length_b 9.9084(3)
_cell_length_c 12.9414(4)
_cell_volume 915.1
_refine_ls_R_factor_all 0.043
_cod_database_code 1000136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 a 0.7417(7) 0.0450(4) 0.2890(3) 1. 0 d
K1 K1+ 4 a 0.7943(7) 0.4314(5) 0.5804(3) 1. 0 d
K2 K1+ 4 a 0.3466(6) 0.2062(5) 0.1354(3) 1. 0 d
Si1 Si4+ 4 a 0.7729(10) 0.0410(6) 0.5472(4) 1. 0 d
Si2 Si4+ 4 a 0.9919(9) 0.3216(6) 0.3271(5) 1. 0 d
Si3 Si4+ 4 a 0.5758(9) 0.3566(6) 0.3296(6) 1. 0 d
O1 O2- 4 a 0.9486(13) 0.1655(11) 0.3034(9) 1. 0 d
O2 O2- 4 a 0.7981(14) 0.3982(9) 0.3466(7) 1. 0 d
O3 O2- 4 a 0.5768(11) 0.1986(11) 0.3145(8) 1. 0 d
O4 O2- 4 a 0.6276(16) 0.160(1) 0.5743(7) 1. 0 d
O5 O2- 4 a 0.5185(14) 0.9413(11) 0.2609(8) 1. 0 d
O6 O2- 4 a 0.7445(13) 0.9263(9) 0.6323(7) 1. 0 d
O7 O2- 4 a 0.9861(15) 0.103(1) 0.5601(9) 1. 0 d
O8 O2- 4 a 0.8993(14) 0.8914(9) 0.2685(9) 1. 0 d
O9 O2- 4 a 0.7302(16) 0.9873(7) 0.4337(7) 1. 0 d
O10 O2- 4 a 0.3804(16) 0.1863(10) 0.9274(7) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
K1+ 1.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1000137.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 15:23:31 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000137
loop_
_publ_author_name
'Lafontaine, M A'
'Le Bail, A'
'Ferey, G'
_publ_section_title
;
Copper-containing minerals-I.Cu3 V2 O7 (O H)2 . 2(H2 O): the synthetic
homolog of volborthite; crystal structure determination from X-ray and
neutron data; structural correlations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 220
_journal_page_last 227
_journal_paper_doi 10.1016/S0022-4596(05)80078-7
_journal_volume 85
_journal_year 1990
_chemical_compound_source synthetic
_chemical_formula_structural 'Cu3 (V2 O7) (O H)2 (H2 O)2'
_chemical_formula_sum 'Cu3 H6 O11 V2'
_chemical_name_mineral Volborthite
_chemical_name_systematic 'Tricopper divanadate dihydroxide dihydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 94.90(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.606(4)
_cell_length_b 5.874(1)
_cell_length_c 7.213(3)
_cell_volume 447.7
_database_code_amcsd 0013678
_exptl_crystal_density_diffrn 3.520
_exptl_crystal_density_meas 3.42
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'H6 Cu3 O11 V2'
_cod_database_code 1000137
loop_
_space_group_symop_operation_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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 e 0.25 0.25 0. 1. 0 d
V1 V5+ 4 i 0.9959(2) 0.5 0.2516(3) 1. 0 d
O1 O2- 2 d 0. 0.5 0.5 1. 0 d
O2 O2- 4 i 0.3424(5) 0.5 0.1143(7) 1. 0 d
O3 O2- 8 j 0.0682(3) 0.2721(6) 0.1846(5) 1. 0 d
O4 O2- 4 i 0.1548(5) 0.5 0.8464(7) 1. 0 d
O5 O2- 4 i 0.3261(5) 0.5 0.4788(7) 1. 0 d
H1 H1+ 4 i 0.3501(25) 0.5 0.2376(44) 1. 0 d
H2 H1+ 8 j 0.3536(23) 0.3714(33) 0.5639(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013678
|
1000138.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000138
loop_
_publ_author_name
'Lafontaine, M A'
'Le Bail, A'
'Ferey, G'
_publ_section_title
;
Copper-containing minerals-I.Cu3 V2 O7 (O H)2 . 2(H2 O): the synthetic
homolog of volborthite; crystal structure determination from X-ray and
neutron data; structural correlations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 220
_journal_page_last 227
_journal_paper_doi 10.1016/S0022-4596(05)80078-7
_journal_volume 85
_journal_year 1990
_chemical_compound_source synthetic
_chemical_formula_structural 'Cu3 (V2 O7) (O H)2 (H2 O)2'
_chemical_formula_sum 'Cu3 H6 O11 V2'
_chemical_name_mineral Volborthite
_chemical_name_systematic 'Copper divanadate dihydroxide dihydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 94.88(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.607(5)
_cell_length_b 5.864(4)
_cell_length_c 7.214(6)
_cell_volume 447.1
_database_code_amcsd 0013677
_exptl_crystal_density_diffrn 3.525
_exptl_crystal_density_meas 3.42
_refine_ls_R_factor_all 0.093
_cod_original_formula_sum 'H6 Cu3 O11 V2'
_cod_database_code 1000138
loop_
_space_group_symop_operation_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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 e 0.25 0.25 0. 1. 0 d
V1 V5+ 4 i 0.9959 0.5 0.2516 1. 0 d
O1 O2- 2 d 0. 0.5 0.5 1. 0 d
O2 O2- 4 i 0.3428(9) 0.5 0.1095(5) 1. 0 d
O3 O2- 8 j 0.0756(7) 0.2635(12) 0.1864(10) 1. 0 d
O4 O2- 4 i 0.1622(8) 0.5 0.8381(16) 1. 0 d
O5 O2- 4 i 0.3223(12) 0.5 0.4894(18) 1. 2 d
H1 H1+ 4 i 0.3501(25) 0.5 0.2376(44) 1. 0 d
H2 H1+ 8 j 0.3536(23) 0.3714(33) 0.5639(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013677
|
1000139.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000139
loop_
_publ_author_name
'Jouanneaux, A'
'Le Bail, A'
_publ_section_title
;
Structure of Ba Ga F5 . 2(H2 O) from conventional and synchrotron
powder diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 925
_journal_page_last 936
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Ba Ga F5 (H2 O)2'
_chemical_formula_sum 'Ba F5 Ga H4 O2'
_chemical_name_systematic 'Barium gallium pentafluoride dihydrate'
_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 103.359(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.0626(6)
_cell_length_b 5.8070(1)
_cell_length_c 4.9788(3)
_cell_volume 283.1
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'H4 Ba F5 Ga O2'
_cod_database_code 1000139
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.3741(1) 0.25 0.6792(3) 1. 0 d
Ga1 Ga3+ 2 e 0.7350(2) 0.25 0.7702(4) 1. 0 d
F1 F1- 4 f 0.6241(5) 0.0304(11) 0.8881(13) 1. 0 d
F2 F1- 4 f 0.8254(5) 0.0264(12) 0.6418(13) 1. 0 d
F3 F1- 2 e 0.5997(7) 0.25 0.4540(18) 1. 0 d
O1 O2- 2 e 0.1184(9) 0.25 0.8403(20) 1. 2 d
O2 O2- 2 e 0.8780(8) 0.25 0.1188(19) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ga3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1000140.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000140
loop_
_publ_author_name
'Ben Chaabane, T'
'Smiri-Dogguy, L'
'Laligant, Y'
'Le Bail, A'
_publ_section_title
;
Structure of Na2 Ca (H P O4)2 determined ab initio from conventional
powder diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 937
_journal_page_last 946
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Na2 Ca (H P O4)2'
_chemical_formula_sum 'Ca H2 Na2 O8 P2'
_chemical_name_systematic 'Disodium calcium bis(hydrogenphosphate(V))'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 98.782(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.0652(3)
_cell_length_b 7.1468(2)
_cell_length_c 5.4700(2)
_cell_volume 350.2
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H2 Ca Na2 O8 P2'
_cod_database_code 1000140
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0.2331(3) 0. 0.1970(5) 1. 0 d
P1 P5+ 2 a 0.4255(4) 0.2119(6) 0.7576(7) 1. 0 d
P2 P5+ 2 a 0.0361(4) 0.8537(6) 0.6901(7) 1. 0 d
Na1 Na1+ 2 a 0.2427(5) 0.4920(8) 0.0549(8) 1. 0 d
Na2 Na1+ 2 a 0.3843(5) 0.7346(7) 0.6796(10) 1. 0 d
O1 O2- 2 a 0.0675(9) 0.8528(12) 0.4233(16) 1. 0 d
O2 O2- 2 a 0.4020(8) 0.1980(11) 0.0288(15) 1. 0 d
O3 O2- 2 a 0.3351(7) 0.3938(13) 0.6535(14) 1. 0 d
O4 O2- 2 a 0.3681(8) 0.0526(11) 0.6042(12) 1. 0 d
O5 O2- 2 a 0.5916(9) 0.2535(12) 0.7543(15) 1. 0 d
O6 O2- 2 a 0.1564(7) 0.7448(10) 0.8638(13) 1. 0 d
O7 O2- 2 a 0.8763(9) 0.7932(12) 0.6990(13) 1. 0 d
O8 O2- 2 a 0.9526(8) 0.560(1) 0.1898(14) 1. 0 d
H1 H1+ 2 a -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1000141.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000141
loop_
_publ_author_name
'Fourquet, J L'
'Gillet, P A'
'Le Bail, A'
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1207
_journal_page_last 1214
_journal_paper_doi 10.1016/0025-5408(89)90195-5
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Li Sb O3'
_chemical_formula_sum 'Li O3 Sb'
_chemical_name_systematic 'Lithium antimony(V) oxide'
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2ab 2n'
_symmetry_space_group_name_H-M 'P n c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.9005(2)
_cell_length_b 8.4892(3)
_cell_length_c 5.1816(2)
_cell_volume 215.6
_refine_ls_R_factor_all 0.079
_cod_database_code 1000141
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
-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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 c 0. 0.699(2) 0.25 1. 0 d
Sb1 Sb5+ 4 c 0. 0.0955(1) 0.25 1. 0 d
O1 O2- 4 d 0.25 0.25 0.409(1) 1. 0 d
O2 O2- 8 e 0.206(1) 0.085(1) 0.924(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Sb5+ 5.000
O2- -2.000
|
1000142.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000142
loop_
_publ_author_name
'Fourquet, J L'
'Gillet, P A'
'Le Bail, A'
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1207
_journal_page_last 1214
_journal_paper_doi 10.1016/0025-5408(89)90195-5
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Li0.4 H0.6 Sb O3'
_chemical_formula_sum 'H0.6 Li0.4 O3 Sb'
_chemical_name_systematic
;
Lithium hydrogen antimony oxide (0.4/0.6/1/3)
;
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2ab 2n'
_symmetry_space_group_name_H-M 'P n c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.7260(5)
_cell_length_b 8.659(1)
_cell_length_c 5.2306(6)
_cell_volume 214.0
_refine_ls_R_factor_all 0.0992
_cod_original_formula_sum 'H.6 Li.4 O3 Sb'
_cod_database_code 1000142
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
-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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 c 0. 0.717(8) 0.25 0.4 0 d
Sb1 Sb5+ 4 c 0. 0.0970(1) 0.25 1. 0 d
O1 O2- 4 d 0.25 0.25 0.397(2) 1. 0 d
O2 O2- 8 e 0.222(1) 0.0710(8) 0.929(1) 1. 0 d
H1 H1+ 4 c -1. -1. -1. 0.6 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|
1000143.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000143
loop_
_publ_author_name
'Fourquet, J L'
'Gillet, P A'
'Le Bail, A'
_publ_section_title
;
Li+ / H+ topotactic exchange on Li Sb O3: The series Li(1-x) Hx Sb O3
(0<=x<=1).
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1207
_journal_page_last 1214
_journal_paper_doi 10.1016/0025-5408(89)90195-5
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Li0.33 H0.67 Sb O3'
_chemical_formula_sum 'H0.67 Li0.33 O3 Sb'
_chemical_name_systematic
;
Lithium hydrogen antimony oxide (0.3/0.7/1/3)
;
_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 90.8(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2526(3)
_cell_length_b 4.7331(3)
_cell_length_c 8.6322(6)
_cell_volume 214.6
_refine_ls_R_factor_all 0.1072
_cod_original_formula_sum 'H.67 Li.33 O3 Sb'
_cod_database_code 1000143
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
Sb1 Sb5+ 4 e 0.2517(2) 0.0111(5) 0.0971(1) 1. 0 d
O1 O2- 4 e 0.405(1) 0.299(2) 0.241(1) 1. 0 d
O2 O2- 4 e 0.942(2) 0.233(2) 0.056(1) 1. 0 d
O3 O2- 4 e 0.410(2) 0.216(2) 0.905(1) 1. 1 d
H1 H1+ 4 e -1. -1. -1. 0.67 0 dum
Li1 Li1+ 4 e -1. -1. -1. 0.33 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
O2- -2.000
H1+ 1.000
Li1+ 1.000
|
1000144.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000144
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title
;
Structure determination of Na Pb Fe2 F9 by x-ray powder diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 267
_journal_page_last 271
_journal_paper_doi 10.1016/0022-4596(89)90176-X
_journal_volume 83
_journal_year 1989
_chemical_formula_structural 'Na Pb Fe2 F9'
_chemical_formula_sum 'F9 Fe2 Na Pb'
_chemical_name_systematic 'Sodium lead diiron(III) 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 93.06(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.308(3)
_cell_length_b 12.559(5)
_cell_length_c 7.640(3)
_cell_volume 700.2
_refine_ls_R_factor_all 0.092
_cod_database_code 1000144
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 c 0.25 0.25 0. 0.9 0 d
Pb1 Pb2+ 4 c 0.25 0.25 0. 0.1 0 d
Pb2 Pb2+ 4 e 0. 0.0275(1) 0.25 0.9 0 d
Na2 Na1+ 4 e 0. 0.0275(1) 0.25 0.1 0 d
Fe1 Fe3+ 4 d 0.25 0.25 0.5 1. 0 d
Fe2 Fe3+ 4 b 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0.256(1) 0.0409(9) 0.976(1) 1. 0 d
F2 F1- 8 f 0.207(2) 0.1937(7) 0.280(1) 1. 0 d
F3 F1- 8 f 0.082(1) 0.1527(8) 0.578(1) 1. 0 d
F4 F1- 8 f 0.039(1) 0.3453(8) 0.463(1) 1. 0 d
F5 F1- 4 e 0. 0.527(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Pb2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000145.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000145
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title 'On the structure of Na5 V2 P3 O14 . (H2 O)'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 282
_journal_paper_doi 10.1006/jssc.1993.1033
_journal_volume 102
_journal_year 1993
_chemical_formula_structural 'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum 'H2 Na5 O15 P3 V2'
_chemical_name_systematic
;
Pentasodium phyllo-triphosphatodivanadate(IV) hydrate
;
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 91.134(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.3089(4)
_cell_length_b 20.10379(80)
_cell_length_c 5.1172(5)
_cell_volume 648.9
_refine_ls_R_factor_all 0.025
_cod_database_code 1000145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
V1 0.0061(4) 0.0002(2) -0.0008(2) 0.0088(3) .0000(3) 0.0119(3)
P1 0.0067(5) 0.0009(4) -0.0001(3) 0.0102(4) 0.0002(4) 0.0103(8)
P2 0.0078(6) 0. -0.0008(5) 0.0098(6) 0. 0.0116(6)
Na1 0.0497(14) -0.0063(8) 0.0019(9) 0.0186(9) 0.0002(7) 0.0182(9)
Na2 0.0121(9) -0.0025(7) -0.0016(7) 0.0311(12) 0.0007(7) 0.0165(10)
Na3 0.0103(15) 0. 0.0073(15) 0.0928(32) 0. 0.0425(24)
O1 0.0147(32) 0. -0.0040(27) 0.2899(182) 0. 0.0313(40)
O2 0.0120(15) -0.0001(10) -0.0010(11) 0.0179(14) 0.0008(11) 0.0095(14)
O3 0.0176(18) 0.0030(12) 0.0004(14) 0.0215(16) -0.0003(12) 0.0160(16)
O4 0.0082(17) -0.0001(10) -0.0010(13) 0.0145(14) 0.0024(11) 0.0190(18)
O5 0.0138(13) -0.0023(11) -0.0013(10) 0.0097(12) 0.0010(11) 0.0112(14)
O6 0.0083(16) -0.0011(10) -0.0016(13) 0.0126(13) 0.0023(11) 0.0148(16)
O7 0.0099(13) 0.0011(10) 0.0020(11) 0.0099(12) 0.0033(12) 0.0225(15)
O8 0.0043(17) 0. -0.0047(16) 0.019(2) 0. 0.0164(21)
O9 0.0286(26) 0. 0.0057(21) 0.0214(22) 0. 0.0153(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 b 0.5 0.84891(3) 0.5 1. 0 d
P1 P5+ 4 b 0.0028(2) 0.81446(4) 0.5001(3) 1. 0 d
P2 P5+ 2 a 0.3500(3) 0. 0.4582(3) 1. 0 d
Na1 Na1+ 4 b 0.1687(5) 0.9142(1) 0.9905(5) 1. 0 d
Na2 Na1+ 4 b 0.7458(3) 0.7599(1) 0.0239(4) 1. 0 d
Na3 Na1+ 2 a 0.8213(5) 0. 0.4045(8) 1. 0 d
O1 O2- 2 a 0.758(1) 0. 0.904(2) 1. 2 d
O2 O2- 4 b 0.0147(5) 0.8112(1) 0.7948(7) 1. 0 d
O3 O2- 4 b 0.5003(6) 0.8456(2) 0.8164(7) 1. 0 d
O4 O2- 4 b 0.8059(5) 0.8524(1) 0.3985(7) 1. 0 d
O5 O2- 4 b 0.4997(5) 0.7565(2) 0.3750(6) 1. 0 d
O6 O2- 4 b 0.1961(5) 0.8504(1) 0.3887(7) 1. 0 d
O7 O2- 4 b 0.4979(5) 0.9404(1) 0.3882(7) 1. 0 d
O8 O2- 2 a 0.1531(7) 0. 0.2846(9) 1. 0 d
O9 O2- 2 a 0.3044(9) 0. 0.746(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000146.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000146
loop_
_publ_author_name
'Le Bail, A.'
'Gao, Y.'
'Fourquet, J. L.'
'Jacoboni, C. J.'
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Rb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 831
_journal_page_last 839
_journal_paper_doi 10.1016/0025-5408(90)90059-B
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Rb2 Na (Al F4)3'
_chemical_formula_sum 'Al3 F12 Na Rb2'
_chemical_name_systematic
;
Dirubidium sodium tris(tetrafluoroaluminate)
;
_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 125.04(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.046(6)
_cell_length_b 6.984(4)
_cell_length_c 7.093(4)
_cell_volume 488.6
_exptl_crystal_density_meas 3.4
_refine_ls_R_factor_all 0.038
_cod_database_code 1000146
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
Rb1 0.0257(9) 0. 0. 0.0253(9) 0.0159(7) 0.0227(9)
Rb2 0.0193(8) 0. 0. 0.0261(9) 0.0066(6) 0.0138(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 e 0.8827(2) 0.25 0.8768(3) 1. 0 d
Rb2 Rb1+ 2 e 0.3618(2) 0.75 0.8805(3) 1. 0 d
Na1 Na1+ 2 e 0.2450(5) 0.25 0.0264(9) 1. 0 d
Al1 Al3+ 2 d 0.5 0.5 0.5 1. 0 d
Al2 Al3+ 2 c 0. 0. 0.5 1. 0 d
Al3 Al3+ 2 e 0.2716(3) 0.25 0.5605(6) 1. 0 d
F1 F1- 2 e 0.5108(8) 0.25 0.4333(13) 1. 0 d
F2 F1- 2 e 0.3608(8) 0.25 0.8577(14) 1. 0 d
F3 F1- 2 e 0.0564(8) 0.75 0.5623(13) 1. 0 d
F4 F1- 2 e 0.8209(8) 0.75 0.7320(14) 1. 0 d
F5 F1- 4 f 0.6393(5) 0.0319(8) 0.7849(9) 1. 0 d
F6 F1- 4 f 0.3849(5) 0.0648(8) 0.5831(8) 1. 0 d
F7 F1- 4 f 0.9308(5) 0.9633(9) 0.2097(9) 1. 0 d
F8 F1- 4 f 0.8371(5) 0.5612(8) 0.4499(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000147.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000147
loop_
_publ_author_name
'Le Bail, A.'
'Gao, Y.'
'Fourquet, J. L.'
'Jacoboni, C. J.'
_publ_section_title
;
Structure determination of A2 Na Al3 F12 (A= K, Rb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 831
_journal_page_last 839
_journal_paper_doi 10.1016/0025-5408(90)90059-B
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'K2 Na (Al F4)3'
_chemical_formula_sum 'Al3 F12 K2 Na'
_chemical_name_systematic
;
Dipotassium sodium tris(tetrafluoroaluminate)
;
_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 125.59(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.882(7)
_cell_length_b 6.983(4)
_cell_length_c 6.942(4)
_cell_volume 670.8
_exptl_crystal_density_meas 2.9
_refine_ls_R_factor_all 0.038
_cod_database_code 1000147
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0222(2) 0. 0. 0.0254(3) 0.0147(2) 0.0229(2)
K2 0.0155(2) 0. 0. 0.0359(3) 0.0081(2) 0.0201(2)
Na1 0.0144(4) 0. 0. 0.0137(4) 0.0082(3) 0.0127(3)
Al1 0.0078(2) -0.0004(2) 0.0053(2) 0.0054(3) 0.0003(2) 0.0089(2)
Al2 0.0073(2) -0.0002(2) 0.0048(2) 0.0058(3) 0.0001(2) 0.0085(2)
Al3 0.0075(2) 0. 0. 0.0079(3) 0.0062(2) 0.0096(2)
F1 0.0156(5) 0. 0. 0.0062(5) 0.0094(4) 0.0136(5)
F2 0.0125(5) 0. 0. 0.0270(6) 0.0056(4) 0.0092(4)
F3 0.0115(5) 0. 0. 0.0055(5) 0.0062(4) 0.0145(5)
F4 0.0137(5) 0. 0. 0.0235(6) 0.0060(4) 0.0090(4)
F5 0.0120(3) -0.0005(3) 0.0040(3) 0.0127(4) -0.0007(3) 0.0115(3)
F6 0.0154(3) 0.0043(3) 0.0141(3) 0.0111(4) 0.0022(3) 0.0199(4)
F7 0.0187(4) -0.0016(3) 0.0088(3) 0.0125(4) -0.0021(3) 0.0104(3)
F8 0.0095(3) 0.0009(3) 0.0090(3) 0.0120(4) -0.0029(3) 0.0205(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
K1 K1+ 2 e 0.8937(1) 0.25 0.9071(1) 1. 0 d
K2 K1+ 2 e 0.3581(1) 0.75 0.8923(1) 1. 0 d
Na1 Na1+ 2 e 0.2407(1) 0.25 0.0312(2) 1. 0 d
Al1 Al3+ 2 d 0.5 0.5 0.5 1. 0 d
Al2 Al3+ 2 c 0. 0. 0.5 1. 0 d
Al3 Al3+ 2 e 0.2811(1) 0.25 0.5891(1) 1. 0 d
F1 F1- 2 e 0.4984(2) 0.25 0.4189(2) 1. 0 d
F2 F1- 2 e 0.3788(2) 0.25 0.8985(2) 1. 0 d
F3 F1- 2 e 0.0582(1) 0.75 0.5843(3) 1. 0 d
F4 F1- 2 e 0.8215(2) 0.75 0.7174(2) 1. 0 d
F5 F1- 4 f 0.6510(1) 0.0405(2) 0.7849(2) 1. 0 d
F6 F1- 4 f 0.3946(1) 0.0626(2) 0.6068(2) 1. 0 d
F7 F1- 4 f 0.9490(1) 0.9565(2) 0.2112(2) 1. 0 d
F8 F1- 4 f 0.8260(1) 0.5608(2) 0.4081(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000148.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000148
loop_
_publ_author_name
'Ben-Chaabane, T.'
'Smiri-Dogguy, L.'
'Laligant, Y.'
'Le Bail, A.'
_publ_section_title
;
Li~6~P~6~O~18~: X-ray powder structure determination of lithium
cyclohexaphosphate
;
_journal_coden_ASTM EJSCE5
_journal_issue 3
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 255
_journal_page_last 264
_journal_paper_doi 10.1016/S0992-4361(98)80006-4
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Li6 (P6 O18)'
_chemical_formula_sum 'Li6 O18 P6'
_chemical_name_systematic 'Hexalithium cyclo-hexaphosphate'
_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 99.433(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.9911(3)
_cell_length_b 17.03189(60)
_cell_length_c 5.3208(2)
_cell_volume 714.4
_database_code_amcsd 0012621
_refine_ls_R_factor_all 0.034
_cod_database_code 1000148
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
P1 P5+ 4 e 0.5948(4) 0.1919(2) -0.0116(6) 1. 0 d
P2 P5+ 4 e 0.7824(4) 0.0653(2) 0.2802(6) 1. 0 d
P3 P5+ 4 e 0.8128(4) 0.4011(2) 0.2012(6) 1. 0 d
O1 O2- 4 e 0.3553(7) 0.4331(3) 0.049(1) 1. 0 d
O2 O2- 4 e 0.8016(7) 0.8708(3) 0.120(1) 1. 0 d
O3 O2- 4 e 0.2467(7) 0.6054(4) 0.075(1) 1. 0 d
O4 O2- 4 e 0.8487(6) 0.4917(4) 0.271(1) 1. 0 d
O5 O2- 4 e 0.6464(7) 0.1356(4) 0.220(1) 1. 0 d
O6 O2- 4 e 0.4697(8) 0.2442(3) 0.075(1) 1. 0 d
O7 O2- 4 e 0.8946(7) 0.0603(3) 0.088(1) 1. 0 d
O8 O2- 4 e 0.2546(9) 0.7804(4) 0.120(1) 1. 0 d
O9 O2- 4 e 0.9961(8) 0.3686(3) 0.275(1) 1. 0 d
Li1 Li1+ 4 e 0.438(2) 0.347(1) 0.254(4) 1. 0 d
Li2 Li1+ 4 e 0.366(2) 0.517(1) 0.286(4) 1. 0 d
Li3 Li1+ 4 e 0.257(3) 0.683(1) 0.302(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
Li1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012621
|
1000149.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000149
loop_
_publ_author_name
'Le Bail, A.'
'Hemon-Ribaud, A.'
'Courbion, G.'
_publ_section_title
;
Structure of \a-NaCaAlF~6~ determined ab initio from
conventional powder diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_issue 3
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 265
_journal_page_last 272
_journal_paper_doi 10.1016/S0992-4361(98)80007-6
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Na Ca (Al F6)'
_chemical_formula_sum 'Al Ca F6 Na'
_chemical_name_systematic 'Sodium calcium hexafluoroaluminate - \a'
_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 91.499(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.7423(3)
_cell_length_b 5.1927(2)
_cell_length_c 20.35139(90)
_cell_volume 923.6
_refine_ls_R_factor_all 0.052
_cod_database_code 1000149
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
Na1 Na1+ 4 e 0.9768(10) 0.2543(14) 0.1781(4) 1. 0 d
Na2 Na1+ 4 e 0.9681(11) 0.2734(14) 0.4413(4) 1. 0 d
Ca1 Ca2+ 4 e 0.6403(5) 0.2375(8) 0.3108(3) 1. 0 d
Ca2 Ca2+ 4 e 0.6357(5) 0.3219(7) 0.5623(3) 1. 0 d
Al1 Al3+ 4 e 0.2588(9) 0.2561(16) 0.3189(4) 1. 0 d
Al2 Al3+ 4 e 0.2528(9) 0.1903(12) 0.5688(4) 1. 0 d
F1 F1- 4 e 0.6290(11) 0.6261(19) 0.4777(5) 1. 0 d
F2 F1- 4 e 0.5863(10) 0.6137(19) 0.6397(5) 1. 0 d
F3 F1- 4 e 0.7338(9) 0.0827(18) 0.4824(5) 1. 0 d
F4 F1- 4 e 0.3809(10) 0.1003(19) 0.2626(6) 1. 0 d
F5 F1- 4 e 0.1625(10) -0.0247(17) 0.6328(5) 1. 0 d
F6 F1- 4 e 0.1643(11) 0.4377(20) 0.3814(5) 1. 0 d
F7 F1- 4 e 0.2357(9) 0.4669(19) 0.6229(5) 1. 0 d
F8 F1- 4 e 0.5786(10) 0.5944(18) 0.8821(6) 1. 0 d
F9 F1- 4 e 0.9132(11) 0.6404(19) 0.2260(5) 1. 0 d
F10 F1- 4 e 0.7403(10) 0.0217(18) 0.2307(5) 1. 0 d
F11 F1- 4 e 0.7551(9) 0.0334(18) 0.6259(5) 1. 0 d
F12 F1- 4 e 0.0748(11) 0.2790(16) 0.5398(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Al3+ 3.000
F1- -1.000
|
1000150.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000150
loop_
_publ_author_name
'Le Bail, A.'
'Laval, J.-P.'
_publ_section_title
;
Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 372
_journal_paper_doi 10.1016/S0992-4361(98)80432-3
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Ba2 Zr F8'
_chemical_formula_sum 'Ba2 F8 Zr'
_chemical_name_systematic 'Dibarium zirconium fluoride - \a'
_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 9.7401(1)
_cell_length_b 5.6147(1)
_cell_length_c 11.8871(1)
_cell_volume 650.1
_refine_ls_R_factor_all 0.047
_cod_database_code 1000150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.8612(2) 0.25 0.9406(2) 1. 0 d
Ba2 Ba2+ 4 c 0.4463(2) 0.25 0.1608(2) 1. 0 d
Zr1 Zr4+ 4 c 0.2429(2) 0.25 0.8593(2) 1. 0 d
F1 F1- 8 d 0.0970(8) 0.5096(13) 0.8579(7) 1. 0 d
F2 F1- 8 d 0.1476(8) 0.9868(12) 0.4637(6) 1. 0 d
F3 F1- 8 d 0.3402(8) 0.4741(13) 0.7529(6) 1. 0 d
F4 F1- 4 c 0.1474(12) 0.25 0.0252(8) 1. 0 d
F5 F1- 4 c 0.1369(12) 0.25 0.6881(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000151.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000151
loop_
_publ_author_name
'Le Bail, A.'
'Laval, J.-P.'
_publ_section_title
;
Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 372
_journal_paper_doi 10.1016/S0992-4361(98)80432-3
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Ba2 Zr F8'
_chemical_formula_sum 'Ba2 F8 Zr'
_chemical_name_systematic 'Dibarium zirconium fluoride - \a'
_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 9.7426(3)
_cell_length_b 5.6157(2)
_cell_length_c 11.8877(3)
_cell_volume 650.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1000151
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 0.0161(27) 0. -0.0037(20) 0.0062(23) 0. 0.0064(22)
Ba2 0.0125(26) 0. -0.0069(20) 0.0125(23) 0. 0.0057(22)
Zr1 0.0146(22) 0. 0.0001(20) 0.0088(15) 0. 0.0115(16)
F1 0.0181(16) 0.0059(14) -0.0013(16) 0.0131(15) -0.0018(21) 0.0163(16)
F2 0.0211(18) 0.0031(20) 0.0079(15) 0.0142(19) 0.0014(18) 0.0183(19)
F3 0.0331(21) -0.0184(16) 0.0066(17) 0.0205(20) 0.0004(18) 0.0183(18)
F4 0.0349(30) 0. 0.0075(27) 0.0147(27) 0. 0.0104(26)
F5 0.0160(27) 0. -0.0028(24) 0.0204(34) 0. 0.0168(30)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.8618(6) 0.25 0.9402(4) 1. 0 d
Ba2 Ba2+ 4 c 0.4449(5) 0.25 0.1607(4) 1. 0 d
Zr1 Zr4+ 4 c 0.2428(4) 0.25 0.8594(3) 1. 0 d
F1 F1- 8 d 0.0941(3) 0.5124(7) 0.8640(3) 1. 0 d
F2 F1- 8 d 0.1423(4) 0.9856(7) 0.4636(3) 1. 0 d
F3 F1- 8 d 0.3438(4) 0.4872(7) 0.7546(3) 1. 0 d
F4 F1- 4 c 0.1476(6) 0.25 0.0282(4) 1. 0 d
F5 F1- 4 c 0.1381(5) 0.25 0.6937(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000152.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000152
loop_
_publ_author_name
'Le Bail, A.'
'Laval, J.-P.'
_publ_section_title
;
Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 372
_journal_paper_doi 10.1016/S0992-4361(98)80432-3
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Ba2 Zr F8'
_chemical_formula_sum 'Ba2 F8 Zr'
_chemical_name_systematic 'Dibarium zirconium fluoride - \a'
_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 9.7401(2)
_cell_length_b 5.6167(1)
_cell_length_c 11.8839(3)
_cell_volume 650.1
_refine_ls_R_factor_all 0.024
_cod_database_code 1000152
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 0.0227(24) 0. -0.0033(18) 0.0068(19) 0. 0.0089(19)
Ba2 0.0235(23) 0. -0.0029(18) 0.0085(17) 0. 0.0084(23)
Zr1 0.0147(17) 0. 0.0002(16) 0.0148(13) 0. 0.0109(12)
F1 0.0205(13) 0.0059(11) -0.0041(13) 0.0127(12) -0.0040(18) 0.0221(14)
F2 0.0245(15) 0.0099(16) 0.0058(12) 0.0163(16) -0.0006(15) 0.0230(15)
F3 0.0399(17) -0.0210(14) 0.0101(22) 0.0268(17) 0.0005(16) 0.0184(14)
F4 0.0344(24) 0. 0.0126(22) 0.0162(22) 0. 0.0164(22)
F5 0.0180(22) 0. 0.0045(19) 0.0225(28) 0. 0.0200(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 c 0.8624(5) 0.25 0.9404(4) 1. 0 d
Ba2 Ba2+ 4 c 0.4468(4) 0.25 0.1603(3) 1. 0 d
Zr1 Zr4+ 4 c 0.2430(3) 0.25 0.8599(3) 1. 0 d
F1 F1- 8 d 0.0937(2) 0.5117(5) 0.8639(3) 1. 0 d
F2 F1- 8 d 0.1418(3) 0.9866(5) 0.4634(2) 1. 0 d
F3 F1- 8 d 0.3443(3) 0.4868(6) 0.7544(2) 1. 0 d
F4 F1- 4 c 0.1491(5) 0.25 0.0284(3) 1. 0 d
F5 F1- 4 c 0.1372(4) 0.25 0.6936(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000153.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000153
loop_
_publ_author_name
'Le Bail, A.'
'Laval, J.-P.'
_publ_section_title
;
Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 372
_journal_paper_doi 10.1016/S0992-4361(98)80432-3
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Ba2 Zr F8'
_chemical_formula_sum 'Ba2 F8 Zr'
_chemical_name_systematic 'Dibarium zirconium fluoride - \a'
_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 9.7472(2)
_cell_length_b 5.6173(1)
_cell_length_c 11.8995(3)
_cell_volume 651.5
_refine_ls_R_factor_all 0.02
_cod_database_code 1000153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.8613(2) 0.25 0.9407(1) 1. 0 d
Ba2 Ba2+ 4 c 0.4454(2) 0.25 0.1603(1) 1. 0 d
Zr1 Zr4+ 4 c 0.2430(2) 0.25 0.8595(2) 1. 0 d
F1 F1- 8 d 0.0966(7) 0.5100(12) 0.8623(7) 1. 0 d
F2 F1- 8 d 0.1394(7) 0.9811(13) 0.4655(5) 1. 0 d
F3 F1- 8 d 0.3423(4) 0.4894(13) 0.7543(7) 1. 0 d
F4 F1- 4 c 0.1495(12) 0.25 0.0304(8) 1. 0 d
F5 F1- 4 c 0.1313(12) 0.25 0.6911(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000154.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-04-17 23:23:18 +0300 (Sun, 17 Apr 2016) $
#$Revision: 182183 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000154
loop_
_publ_author_name
'Le Bail, A.'
'Laval, J.-P.'
_publ_section_title
;
Synthesis and crystal structure of \a-Ba~2~ZrF~8~ and Pb~2~ZrF~8~
determined ab initio from synchrotron and neutron powder diffraction
data
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 372
_journal_paper_doi 10.1016/S0992-4361(98)80432-3
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Pb2 Zr F8'
_chemical_formula_sum 'F8 Pb2 Zr'
_chemical_name_systematic 'Dilead zirconium fluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0800(3)
_cell_length_b 5.3262(1)
_cell_length_c 11.6637(3)
_cell_volume 626.2
_refine_ls_R_factor_all 0.034
_cod_database_code 1000154
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 c 0.8714(2) 0.25 0.9197(1) 1. 0 d
Pb2 Pb2+ 4 c 0.4570(2) 0.25 0.1565(1) 1. 0 d
Zr1 Zr4+ 4 c 0.2498(4) 0.25 0.8724(2) 1. 0 d
F1 F1- 8 d 0.0888(11) 0.4601(27) 0.8776(11) 1. 0 d
F2 F1- 8 d 0.1112(10) 0.9998(28) 0.4638(10) 1. 0 d
F3 F1- 8 d 0.3690(12) 0.4967(24) 0.7677(10) 1. 0 d
F4 F1- 4 c 0.1870(16) 0.25 0.0455(15) 1. 0 d
F5 F1- 4 c 0.1779(16) 0.25 0.7070(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1000155.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000155
loop_
_publ_author_name
'Lartigue, C'
'Le Bail, A'
'Percheron Guegan, A'
_publ_section_title
;
A new study of the structure of La Ni5 D6.7 using a modified Rietveld
method for the refinement of neutron powder diffraction data
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 65
_journal_page_last 76
_journal_paper_doi 10.1016/0022-5088(87)90034-8
_journal_volume 129
_journal_year 1987
_chemical_formula_analytical 'La Ni5 D6.7'
_chemical_formula_structural 'La Ni5 D7'
_chemical_formula_sum 'D7 La Ni5'
_chemical_name_systematic 'Lanthanum nickel deuteride (1/5/7)'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.409(2)
_cell_length_b 5.409(2)
_cell_length_c 8.600(1)
_cell_volume 217.9
_refine_ls_R_factor_all 0.081
_cod_database_code 1000155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 2 a 0. 0. 0.9999(9) 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0.0011(11) 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.4881(11) 1. 0 d
Ni3 Ni0 6 c 0.4999(7) 0.5001(7) 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.8203(9) 0.72(2) 0 d
D2 D0 2 b 0.3333 0.6667 0.3203(9) 0.28 0 d
D3 D0 6 c 0.1593(5) 0.8407 0.2952(9) 0.89(1) 0 d
D4 D0 6 c 0.1593(5) 0.8407 0.7952(9) 0.11 0 d
D5 D0 6 c 0.5069(16) 0.4931 0.0577(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1000156.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000156
loop_
_publ_author_name
'Lartigue, C'
'Le Bail, A'
'Percheron Guegan, A'
_publ_section_title
;
A new study of the structure of La Ni5 D6.7 using a modified Rietveld
method for the refinement of neutron powder diffraction data
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 65
_journal_page_last 76
_journal_paper_doi 10.1016/0022-5088(87)90034-8
_journal_volume 129
_journal_year 1987
_chemical_formula_analytical 'La Ni5 D6.7'
_chemical_formula_structural 'La Ni5 D7'
_chemical_formula_sum 'D7 La Ni5'
_chemical_name_systematic 'Lanthanum nickel deuteride (1/5/7)'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.409(2)
_cell_length_b 5.409(2)
_cell_length_c 8.600(1)
_cell_volume 217.9
_refine_ls_R_factor_all 0.0718
_cod_database_code 1000156
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_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
Ni3 1.7(1) 1.52(9) 0.58(14) 1.7(1) 0.58(14) 0.94(11)
D3 3.70(19) 0.22(23) 3.87(28) 3.70(19) 3.87(28) 12.59(49)
D4 3.70(19) 0.22(23) 3.87(28) 3.70(19) 3.87(28) 12.59(49)
D5 4.29(22) 2.81(23) -0.18(30) 4.29(22) -0.18(30) 4.80(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
La1 La0 2 a 0. 0. 0.0218(10) 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0.0024(15) 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.4889(13) 1. 0 d
Ni3 Ni0 6 c 0.4975(9) 0.5025(7) 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.8137(10) 0.80(2) 0 d
D2 D0 2 b 0.3333 0.6667 0.3137(10) 0.2 0 d
D3 D0 6 c 0.1596(5) 0.8404 0.2804(14) 0.92(1) 0 d
D4 D0 6 c 0.1596(5) 0.8404 0.7804(14) 0.08 0 d
D5 D0 6 c 0.5040(19) 0.496 0.0556(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1000157.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000157
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title 'La structure cristalline de Na Mn Cr F~6~'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1405
_journal_page_last 1408
_journal_paper_doi 10.1107/S0567740877006177
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'MN NA CR F6'
_chemical_formula_sum 'Cr F6 Mn Na'
_chemical_name_systematic 'MANGANESE SODIUM HEXAFLUOROCHROMATE(III)'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.993(1)
_cell_length_b 8.993(1)
_cell_length_c 5.003(1)
_cell_volume 350.4
_exptl_crystal_density_meas 3.52
_refine_ls_R_factor_all 0.026
_cod_database_code 1000157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 3 e 0.3722(2) 0. 0. 1. 0 d
Mn1 Mn2+ 3 f 0.70258(4) 0. 0.5 1. 0 d
Cr1 Cr3+ 1 a 0. 0. 0. 1. 0 d
Cr2 Cr3+ 2 d 0.3333 0.6667 0.49708(8) 1. 0 d
F1 F1- 6 g 0.9031(2) 0.1033(2) 0.7798(2) 1. 0 d
F2 F1- 6 g 0.5390(2) 0.4073(2) 0.7131(2) 1. 0 d
F3 F1- 6 g 0.2347(2) 0.7744(2) 0.7039(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mn2+ 2.000
Cr3+ 3.000
F1- -1.000
|
1000158.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000158
loop_
_publ_author_name
'Ferey, G'
'de Pape, R'
'Poulain, M'
'Grandjean, D'
'Hardy, A'
_publ_section_title 'La structure cristalline de Mn Cr F~5~'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1409
_journal_page_last 1413
_journal_paper_doi 10.1107/S0567740877006189
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CR MN F5'
_chemical_formula_sum 'Cr F5 Mn'
_chemical_name_systematic 'MANGANESE CATENA-PENTAFLUOROCHROMATE(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 115.46(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.586(5)
_cell_length_b 6.291(3)
_cell_length_c 7.381(4)
_cell_volume 360.0
_refine_ls_R_factor_all 0.062
_cod_database_code 1000158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 e 0. 0.5333(2) 0.25 1. 0 d
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0.9203(9) 0.25 1. 0 d
F2 F1- 8 f 0.0155(4) 0.7025(6) 0.9666(4) 1. 0 d
F3 F1- 8 f 0.7603(4) 0.9670(9) 0.8765(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Cr3+ 3.000
F1- -1.000
|
1000159.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000159
loop_
_publ_author_name
'Ferey, G'
'de Pape, R'
'Boucher, B'
_publ_section_title
;
Structure magnetique du fluorure antiferromagnetique Mn Cr F~5~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1084
_journal_page_last 1091
_journal_paper_doi 10.1107/S0567740878004975
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Mn (Cr F5)'
_chemical_formula_sum 'Cr F5 Mn'
_chemical_name_systematic 'Manganese catena-pentafluorochromate(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 115.46(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.856(5)
_cell_length_b 6.291(3)
_cell_length_c 7.381(4)
_cell_volume 371.3
_cod_database_code 1000159
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
Mn1 Mn2+ 4 e 0. 0.4993(77) 0.25 1. 0 d
F1 F1- 4 e 0. 0.9203(9) 0.25 1. 0 d
F2 F1- 8 f 0.0155(4) 0.7025(6) 0.9666(4) 1. 0 d
F3 F1- 8 f 0.2397(4) 0.0330(9) 0.1235(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Mn2+ 2.000
F1- -1.000
|
1000160.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000160
loop_
_publ_author_name
'Ferey, G'
'de Pape, R'
'Boucher, B'
_publ_section_title
;
Structure cristalline du fluorure antiferromagnetique Mn Cr F~5~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1084
_journal_page_last 1091
_journal_paper_doi 10.1107/S0567740878004975
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'MN CR F5'
_chemical_formula_sum 'Cr F5 Mn'
_chemical_name_systematic 'Chromium manganese 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 115.46(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.856(5)
_cell_length_b 6.291(3)
_cell_length_c 7.381(4)
_cell_volume 371.3
_cod_database_code 1000160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
Mn1 Mn2+ 4 e 0. 0.4993(77) 0.25 1. 0 d
F1 F1- 4 e 0. 0.8943(76) 0.25 1. 0 d
F2 F1- 8 f 0.0305(30) 0.7102(34) 0.9707(47) 1. 0 d
F3 F1- 8 f 0.2466(22) 0.0387(54) 0.1030(62) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Mn2+ 2.000
F1- -1.000
|
1000161.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000161
loop_
_publ_author_name
'Jacoboni, C'
'de Pape, R'
'Poulain, M'
'le Marouille, J Y'
'Grandjean, D'
_publ_section_title 'La structure cristalline de Rb~2~ Cr F~5~'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2688
_journal_page_last 2691
_journal_paper_doi 10.1107/S0567740874007813
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Rb2 Cr F5'
_chemical_formula_sum 'Cr F5 Rb2'
_chemical_name_systematic 'Rubidium pentafluorochromate(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 4
_cell_length_a 7.515(5)
_cell_length_b 5.724(5)
_cell_length_c 11.985(6)
_cell_volume 515.5
_exptl_crystal_density_meas 4.13
_refine_ls_R_factor_all 0.064
_cod_database_code 1000161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.1463(2) 0.25 0.4148(1) 1. 0 d
Rb2 Rb1+ 4 c 0.4922(2) 0.25 0.7278(1) 1. 0 d
Cr1 Cr3+ 4 c 0.6558(3) 0.25 0.4385(1) 1. 0 d
F1 F1- 4 a 0. 0. 0. 1. 0 d
F2 F1- 4 c 0.5129(10) 0.25 0.3116(1) 1. 0 d
F3 F1- 4 c 0.7811(10) 0.25 0.5765(6) 1. 0 d
F4 F1- 8 d 0.7994(6) 0.0147(9) 0.3825(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cr3+ 3.000
F1- -1.000
|
1000162.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-11-16 02:08:18 +0200 (Wed, 16 Nov 2016) $
#$Revision: 188477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000162
loop_
_publ_author_name
'Hardy, A.-M.'
'Hardy, A.'
'Ferey, G.'
_publ_section_title
;
Structure cristalline du bronze pseudo-quadratique K~0.6~ Fe F~3~:
Transition pyrochlore-quadratique pour les composes K M M'~6~
;
_journal_coden_ASTM ACBCAR
_journal_issue 8
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1654
_journal_page_last 1658
_journal_paper_doi 10.1107/S0567740873005200
_journal_volume 29
_journal_year 1973
_chemical_formula_structural 'K0.6 Fe F3'
_chemical_formula_sum 'F3 Fe K0.6'
_chemical_name_systematic 'Potassium iron fluoride (0.6/1/3)'
_space_group_IT_number 32
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 32
_symmetry_space_group_name_Hall 'P 2 -2ab'
_symmetry_space_group_name_H-M 'P b a 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 10
_cell_length_a 12.750(2)
_cell_length_b 12.637(2)
_cell_length_c 3.986(2)
_cell_volume 642.2
_exptl_crystal_density_meas 3.49(2)
_refine_ls_R_factor_all 0.107
_cod_original_formula_sum 'F3 Fe K.6'
_cod_database_code 1000162
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 b 0. 0.5 0.501(9) 1. 0 d
Fe2 Fe2+ 4 c 0.0763(4) 0.2135(4) 0.541(7) 1. 0 d
Fe3 Fe2+ 4 c 0.7864(4) 0.0763(4) 0.541(7) 1. 0 d
K1 K1+ 2 a 0. 0. 0. 1. 0 d
K2 K1+ 4 c 0.1729(9) 0.6729(9) 0.008(11) 1. 0 d
F1 F1- 2 b 0. 0.5 0.030(61) 1. 0 d
F2 F1- 4 c 0.0734(18) 0.2067(18) 0.041(23) 1. 0 d
F3 F1- 4 c 0.2785(14) 0.7783(14) 0.549(19) 1. 0 d
F4 F1- 4 c 0.7935(17) 0.0734(18) 0.043(22) 1. 0 d
F5 F1- 4 c 0.3502(14) 0.0065(13) 0.580(12) 1. 0 d
F6 F1- 4 c 0.9934(13) 0.3497(14) 0.580(12) 1. 0 d
F7 F1- 4 c 0.1372(15) 0.0728(14) 0.527(18) 1. 0 d
F8 F1- 4 c 0.9281(14) 0.1374(15) 0.529(18) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.400
K1+ 1.000
F1- -1.000
|
1000163.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000163
loop_
_publ_author_name
'Fourquet, J L'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Localisation des ions mobiles Tl(I) dans le conducteur ionique Tl Nb~2~
O~5~ F de type pyrochlore
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1570
_journal_page_last 1573
_journal_paper_doi 10.1107/S0567740879007159
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Tl Nb2 O5 F'
_chemical_formula_sum 'F Nb2 O5 Tl'
_chemical_name_systematic 'Thallium diniobium pentaoxide fluoride'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.506(3)
_cell_length_b 10.506(3)
_cell_length_c 10.506(3)
_cell_volume 1159.6
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000163
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.413(2) 0.413(2) 0.413(2) 0.136(3) 0 d
Tl2 Tl1+ 32 e 0.340(2) 0.340(2) 0.340(2) 0.114 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3123(7) 0.125 0.125 0.83 0 d
F1 F1- 48 f 0.3123(7) 0.125 0.125 0.17 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000164.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000164
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Ordre cationique 0.333 dans les pyrochlores: A(I) (M(I)~0.5~ Al~1.5~)
F~6~ (M= Li, Na, K, Rb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 425
_journal_page_last 434
_journal_paper_doi 10.1016/0025-5408(74)90210-4
_journal_volume 9
_journal_year 1974
_chemical_formula_structural 'Cs Na0.5 Al1.5 F6'
_chemical_formula_sum 'Al1.5 Cs F6 Na0.5'
_chemical_name_systematic
;
Caesium sodium aluminium fluoride (1/.5/1.5/6)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 57.43(10)
_cell_angle_beta 57.43
_cell_angle_gamma 57.43
_cell_formula_units_Z 2
_cell_length_a 7.310(3)
_cell_length_b 7.31
_cell_length_c 7.31
_cell_volume 259.9
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_original_formula_sum 'Al1.5 Cs F6 Na.5'
_cod_database_code 1000164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 c 0.378 0.378 0.378 1. 0 d
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Al1 Al3+ 3 d 0.5 0. 0. 1. 0 d
F1 F1- 6 h 0.295 0.295 0.07 1. 0 d
F2 F1- 6 h -0.102 -0.102 0.41 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Na1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000165.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000165
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
Ordre cationique 0.333 dans les pyrochlores: A(I) (M(I)~0.5~ Al~1.5~)
F~6~ (M= Li, Na, K, Rb)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 425
_journal_page_last 434
_journal_paper_doi 10.1016/0025-5408(74)90210-4
_journal_volume 9
_journal_year 1974
_chemical_formula_structural 'Cs Li0.5 Al1.5 F6'
_chemical_formula_sum 'Al1.5 Cs F6 Li0.5'
_chemical_name_systematic
;
Caesium lithium aluminium fluoride (1/.5/1.5/6)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 58.8(1)
_cell_angle_beta 58.8
_cell_angle_gamma 58.8
_cell_formula_units_Z 2
_cell_length_a 7.106(3)
_cell_length_b 7.106
_cell_length_c 7.106
_cell_volume 246.8
_refine_ls_R_factor_all 0.1
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_original_formula_sum 'Al1.5 Cs F6 Li.5'
_cod_database_code 1000165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 c 0.374 0.374 0.374 1. 0 d
Li1 Li1+ 1 a 0. 0. 0. 1. 0 d
Al1 Al3+ 3 d 0.5 0. 0. 1. 0 d
F1 F1- 6 h 0.32 0.32 -0.09 1. 0 d
F2 F1- 6 h -0.075 -0.075 0.34 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Li1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000166.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000166
loop_
_publ_author_name
'Mouet, J'
'Pannetier, J'
'Fourquet, J L'
_publ_section_title
;
The Room-Temperature Structure of Potassium Tetrafluoroaluminate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 32
_journal_page_last 34
_journal_paper_doi 10.1107/S0567740881002136
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'K Al F4'
_chemical_formula_sum 'Al F4 K'
_chemical_name_systematic 'Potassium tetrafluoroaluminate'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.043(2)
_cell_length_b 5.043(2)
_cell_length_c 6.164(6)
_cell_volume 156.8
_refine_ls_R_factor_all 0.03
_cod_database_code 1000166
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
K1 0.0192(7) 0.0004(9) 0. 0.0192(7) 0. 0.0407(13)
Al1 0.0059(5) 0. 0. 0.0059(5) 0. 0.0137(7)
F1 0.0076(3) 0.0018(3) 0. 0.0076(3) 0. 0.0550(7)
F2 0.0347(4) 0. 0. 0.0347(4) 0. 0.0123(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
K1 K1+ 2 c 0. 0.5 0.5 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 g 0.2989(2) -0.2011(2) 0. 1. 0 d
F2 F1- 4 e 0. 0. 0.2842(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000167.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000167
loop_
_publ_author_name
'Portier, J'
'Tressaud, A'
'Menil, F'
'Claverie, J'
'de Pape, R'
'Hagenmueller, P'
_publ_section_title
;
Sur quelques composes fluores a structure rutile et trirutile
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 100
_journal_page_last 102
_journal_paper_doi 10.1016/0022-4596(69)90014-0
_journal_volume 1
_journal_year 1969
_chemical_formula_structural 'Li2 Ti F6'
_chemical_formula_sum 'F6 Li2 Ti'
_chemical_name_systematic 'Lithium hexafluorotitanate'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.630(5)
_cell_length_b 4.630(5)
_cell_length_c 8.935(10)
_cell_volume 191.5
_exptl_crystal_density_meas 2.95(5)
_cod_database_code 1000167
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 e 0. 0. 0.333 1. 0 d
Ti1 Ti4+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 f 0.289(2) 0.289(2) 0. 1. 0 d
F2 F1- 8 j 0.309(2) 0.309(2) 0.333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti4+ 4.000
F1- -1.000
|
1000168.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000168
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'de Pape, R'
_publ_section_title
;
Crystal Structure and Magnetic Properties of Ba~2~ Ni~3~ F~10~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 317
_journal_page_last 324
_journal_paper_doi 10.1016/0022-4596(80)90152-8
_journal_volume 33
_journal_year 1980
_chemical_formula_structural 'Ba2 Ni3 F10'
_chemical_formula_sum 'Ba2 F10 Ni3'
_chemical_name_systematic 'Dibarium decafluorotriniccolate'
_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 111.92(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.542(7)
_cell_length_b 5.958(2)
_cell_length_c 7.821(3)
_cell_volume 801.5
_exptl_crystal_density_meas 5.29(3)
_refine_ls_R_factor_all 0.047
_cod_database_code 1000168
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 0.0078(4) 0. 0.0021(3) 0.0036(4) 0. 0.0080(4)
Ba2 0.0087(4) 0. 0.0021(3) 0.0042(4) 0. 0.0077(4)
Ni1 0.0061(6) 0. 0.0002(5) 0.0020(7) 0. 0.0056(7)
Ni2 0.0056(7) 0. 0.0010(5) 0.0012(7) 0. 0.0057(7)
Ni3 0.0064(6) 0. 0.0016(5) 0.0017(7) 0. 0.0068(7)
F1 0.0073(23) 0.0005(20) 0.0026(18) 0.0041(25) 0.0008(19) 0.0120(23)
F2 0.0175(23) 0.0086(22) 0.0094(19) 0.0067(25) 0.0037(19) 0.0116(23)
F3 0.0134(36) 0. 0.0050(28) 0.0034(33) 0. 0.0072(33)
F4 0.0099(34) 0. 0.0006(29) 0.0251(48) 0. 0.0058(35)
F5 0.0111(36) 0. 0.0048(28) 0.0074(35) 0. 0.0074(33)
F6 0.0159(40) 0. 0.0041(30) 0.0267(50) 0. 0.0090(35)
F7 0.0116(32) 0. 0.0037(26) 0.0009(31) 0. 0.0113(34)
F8 0.0127(35) 0.0036(32) 0.0084(31) 0.0076(39) -0.0017(32) 0.0266(44)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.1140(1) 0. 0.2206(1) 1. 0 d
Ba2 Ba2+ 4 i 0.2165(1) 0. 0.8141(1) 1. 0 d
Ni1 Ni2+ 4 i 0.4252(1) 0. 0.0397(2) 1. 0 d
Ni2 Ni2+ 4 i 0.3221(1) 0. 0.4829(2) 1. 0 d
Ni3 Ni2+ 4 h 0. 0.7527(3) 0.5 1. 0 d
F1 F1- 8 j 0.1114(3) 0.2421(9) 0.5263(7) 1. 0 d
F2 F1- 8 j 0.3505(4) 0.2379(9) 0.0257(8) 1. 0 d
F3 F1- 4 i 0.4783(5) 0. 0.3157(10) 1. 0 d
F4 F1- 4 i 0.3667(5) 0. 0.7549(10) 1. 0 d
F5 F1- 4 i 0.0185(4) 0. 0.6829(10) 1. 0 d
F6 F1- 4 i 0.2633(6) 0. 0.2177(12) 1. 0 d
F7 F1- 4 g 0. 0.2770(13) 0. 1. 0 d
F8 F1- 4 e 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
F1- -1.000
|
1000169.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000169
loop_
_publ_author_name
'Ory, G'
'Fourquet, J L'
'Jacoboni, C'
'Miranday, J P'
'de Pape, R'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallohraphique dans le cas du thallium
;
_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 747
_journal_page_last 750
_journal_volume 273
_journal_year 1971
_chemical_formula_structural 'Tl Nb2 O5 F'
_chemical_formula_sum 'F Nb2 O5 Tl'
_chemical_name_systematic 'Thallium diniobium pentaoxide fluoride'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.506(3)
_cell_length_b 10.506(3)
_cell_length_c 10.506(3)
_cell_volume 1159.6
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.413(3) 0.413(3) 0.413(3) 0.25 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.322(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.322(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000170.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000170
loop_
_publ_author_name
'Ory, G'
'Fourquet, J L'
'Jacoboni, C'
'Miranday, J P'
'de Pape, R'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallographiques dans le cas du thallium
;
_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 747
_journal_page_last 750
_journal_volume 273
_journal_year 1971
_chemical_formula_structural 'Tl Ti Nb O4 F2'
_chemical_formula_sum 'F2 Nb O4 Ti Tl'
_chemical_name_systematic
;
Thallium titanium niobium tetraoxide difluoride
;
_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(3)
_cell_length_b 10.365(3)
_cell_length_c 10.365(3)
_cell_volume 1113.5
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000170
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.410(3) 0.410(3) 0.410(3) 0.25 0 d
Ti1 Ti4+ 16 c 0. 0. 0. 0.5 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.315(5) 0.125 0.125 0.6667 0 d
F1 F1- 48 f 0.315(5) 0.125 0.125 0.3333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000171.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000171
loop_
_publ_author_name
'Ory, G'
'Fourquet, J L'
'Jacoboni, C'
'Miranday, J P'
'de Pape, R'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallographiques dans le cas du thallium
;
_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 747
_journal_page_last 750
_journal_volume 273
_journal_year 1971
_chemical_formula_structural 'Tl Ti W O5 F'
_chemical_formula_sum 'F O5 Ti Tl W'
_chemical_name_systematic
;
Thallium titanium tungsten pentaoxide fluoride
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.241(3)
_cell_length_b 10.241(3)
_cell_length_c 10.241(3)
_cell_volume 1074.1
_refine_ls_R_factor_all 0.05
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 32 e 0.405(3) 0.405(3) 0.405(3) 0.25 0 d
Ti1 Ti4+ 16 c 0. 0. 0. 0.5 0 d
W1 W6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.320(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.320(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
W6+ 6.000
O2- -2.000
F1- -1.000
|
1000172.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000172
loop_
_publ_author_name
'Ory, G'
'Fourquet, J L'
'Jacoboni, C'
'Miranday, J P'
'de Pape, R'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallographiques dans le cas du thallium
;
_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 747
_journal_page_last 750
_journal_volume 273
_journal_year 1971
_chemical_formula_structural 'Rb Nb2 O5 F'
_chemical_formula_sum 'F Nb2 O5 Rb'
_chemical_name_systematic 'Rubidium diniobium pentaoxide fluoride'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.492(3)
_cell_length_b 10.492(3)
_cell_length_c 10.492(3)
_cell_volume 1155.0
_refine_ls_R_factor_all 0.11
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 32 e 0.352(3) 0.352(3) 0.352(3) 0.25 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.326(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.326(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000173.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000173
loop_
_publ_author_name
'Ory, G'
'Fourquet, J L'
'Jacoboni, C'
'Miranday, J P'
'de Pape, R'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallographiques dans le cas du thallium
;
_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 747
_journal_page_last 750
_journal_volume 273
_journal_year 1971
_chemical_formula_structural 'Cs Nb2 O5 F'
_chemical_formula_sum 'Cs F Nb2 O5'
_chemical_name_systematic 'Caesium diniobium pentaoxide fluoride'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.525(3)
_cell_length_b 10.525(3)
_cell_length_c 10.525(3)
_cell_volume 1165.9
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1000173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 32 e 0.385(3) 0.385(3) 0.385(3) 0.25 0 d
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.318(5) 0.125 0.125 0.8333 0 d
F1 F1- 48 f 0.318(5) 0.125 0.125 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 5.000
O2- -2.000
F1- -1.000
|
1000174.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000174
loop_
_publ_author_name
'Ferey, G'
'le Blanc, M'
'de Pape, R'
_publ_section_title
;
Crystal Structure of the Ordered Pyrochlore N H~4~ Fe(II) Fe(III) F~6~
Structural Correlations with Fe~2~ F~5~ (H~2~ O)~2~ and Its Dehydration
Product Fe~2~ F~5~ H~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 7
_journal_paper_doi 10.1016/0022-4596(81)90352-2
_journal_volume 40
_journal_year 1981
_chemical_formula_structural 'N H4 Fe2 F6'
_chemical_formula_sum 'F6 Fe2 H4 N'
_chemical_name_systematic 'Ammonium iron iron(III) fluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.045(4)
_cell_length_b 7.454(4)
_cell_length_c 10.116(6)
_cell_volume 531.2
_exptl_crystal_density_meas 3.1
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H4 F6 Fe2 N'
_cod_database_code 1000174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 c 0.0028(6) 0.25 0.6208(5) 1. 4 d
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 4 c 0.2043(1) 0.25 0.2681(1) 1. 0 d
F1 F1- 4 c -0.0627(2) 0.25 0.3398(1) 1. 0 d
F2 F1- 4 c 0.0633(2) 0.25 0.9671(2) 1. 0 d
F3 F1- 8 d 0.1267(2) 0.4901(1) 0.1668(1) 1. 0 d
F4 F1- 8 d 0.7655(1) 0.4368(2) 0.0825(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Fe3+ 3.000
Fe2+ 2.000
F1- -1.000
H1+ 1.000
|
1000175.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000175
loop_
_publ_author_name
'Fourquet, J. L.'
'Plet, F.'
'de Pape, R.'
_publ_section_title
;
RbAlF~4~: Structure of Its \b Metastable Form and Description of the
Mechanism of Its Irreversible and Topotactic Phase Transition
\b \\rightarrow \a
;
_journal_coden_ASTM ACBCAR
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 1997
_journal_page_last 2000
_journal_paper_doi 10.1107/S0567740880007790
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Rb Al F4'
_chemical_formula_sum 'Al F4 Rb'
_chemical_name_systematic 'Rubidium aluminium tetrafluoride - \b'
_space_group_IT_number 120
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 120
_symmetry_space_group_name_Hall 'I -4 -2c'
_symmetry_space_group_name_H-M 'I -4 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 20
_cell_length_a 11.666(5)
_cell_length_b 11.666(5)
_cell_length_c 12.551(6)
_cell_volume 1708.1
_refine_ls_R_factor_all 0.0178
_cod_database_code 1000175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_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 0.0158(3) 0.0061(22) 0. 0.0158(3) 0. 0.0241(6)
Rb2 0.0320(11) -0.0059(2) 0.0104(11) 0.0174(9) 0.0027(10) 0.0226(3)
Al1 0.0063(7) -0.0013(11) 0. 0.0063(7) 0. 0.0106(13)
Al2 0.0059(6) 0.0004(5) 0.0045(26) 0.0061(7) 0.0059(38) 0.0116(7)
F1 0.0082(13) -0.0022(10) 0.0083(42) 0.0119(13) 0.0110(53) 0.0285(20)
F2 0.0108(15) 0.0025(10) -0.0066(62) 0.0075(13) 0.0062(71) 0.0398(20)
F3 0.0351(26) -0.0019(18) 0.0010(21) 0.0181(23) -0.0062(21) 0.0233(22)
F4 0.0198(49) -0.0041(36) -0.0014(33) 0.0178(42) 0.0048(31) 0.0024(38)
F5 0.0099(11) 0.0006(14) 0.0019(68) 0.0099(11) -0.0019(68) 0.0281(23)
F6 0.0081(57) -0.0103(19) 0. 0.0401(74) 0. 0.0096(19)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0.25 1. 0 d
Rb2 Rb1+ 16 i 0.3415(2) 0.8404(2) 0.6881 1. 0 d
Al1 Al3+ 4 d 0.5 0. 0. 1. 0 d
Al2 Al3+ 16 i 0.7926(1) 0.0763(1) 0.0007(7) 1. 0 d
F1 F1- 16 i 0.3445(2) 0.0011(2) 0.0015(11) 1. 0 d
F2 F1- 16 i 0.1419(2) 0.0667(2) 0.0012(16) 1. 0 d
F3 F1- 16 i 0.0777(10) 0.2061(9) 0.1385(10) 1. 0 d
F4 F1- 16 i -0.0801(9) -0.2111(9) -0.1400(8) 1. 0 d
F5 F1- 8 h 0.2184(2) -0.2816(2) 0.5 1. 0 d
F6 F1- 8 g 0. 0.5 0.1379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000176.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000176
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Grannec, J'
'Gauthier, G'
'Hagenmueller, P'
_publ_section_title 'Sur quelques nouveaux grenats fluores.'
_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 1120
_journal_page_last 1121
_journal_volume 269
_journal_year 1969
_chemical_formula_structural 'Na3 Li3 Sc2 F12'
_chemical_formula_sum 'F12 Li3 Na3 Sc2'
_chemical_name_systematic
;
Trisodium trilithium scandium 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 12.607(3)
_cell_length_b 12.607(3)
_cell_length_c 12.607(3)
_cell_volume 2003.7
_exptl_crystal_density_meas 2.66
_refine_ls_R_factor_all 0.085
_cod_database_code 1000176
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
Sc1 Sc3+ 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 -0.0343(2) 0.0499(1) 0.1407(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sc3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000177.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000177
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Grannec, J'
'Gauthier, G'
'Hagenmueller, P'
_publ_section_title 'Sur quelques nouveaux grenats fluores.'
_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 1120
_journal_page_last 1121
_journal_volume 269
_journal_year 1969
_chemical_formula_structural 'Na3 Li3 In2 F12'
_chemical_formula_sum 'F12 In2 Li3 Na3'
_chemical_name_systematic 'Trisodium trilithium indium 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 12.693(3)
_cell_length_b 12.693(3)
_cell_length_c 12.693(3)
_cell_volume 2045.0
_exptl_crystal_density_meas 3.54
_refine_ls_R_factor_all 0.072
_cod_database_code 1000177
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
In1 In3+ 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 -0.0349(1) 0.0507(3) 0.1422(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1000178.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000178
loop_
_publ_author_name
'Portier, J'
'Tressaud, A'
'de Pape, R'
'Hagenmueller, P'
_publ_section_title
;
Etude cristallographique et magnetique d'un fluorure inedit de type
trirutile
;
_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 1711
_journal_page_last 1713
_journal_volume 267
_journal_year 1968
_chemical_formula_structural 'Li Fe2 F6'
_chemical_formula_sum 'F6 Fe2 Li'
_chemical_name_systematic 'Lithium iron iron(III) hexafluoride'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.673(5)
_cell_length_b 4.673(5)
_cell_length_c 9.29(2)
_cell_volume 202.9
_exptl_crystal_density_meas 3.75(5)
_refine_ls_R_factor_all 0.11
_cod_database_code 1000178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0. 1. 0 d
Fe1 Fe2+ 4 e 0. 0. 0.3333 0.5 0 d
Fe2 Fe3+ 4 e 0. 0. 0.3333 0.5 0 d
F1 F1- 4 f 0.305 0.305 0. 1. 0 d
F2 F1- 8 j 0.305 0.305 0.333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000179.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000179
loop_
_publ_author_name
'de Pape, R'
'Tressaud, A'
'Portier, J'
_publ_section_title
;
Sur de nouvelles series de bronzes fluores de composition M~x~ Fe F~3~
(M = Na, Rb, Tl)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 753
_journal_page_last 758
_journal_paper_doi 10.1016/0025-5408(68)90043-3
_journal_volume 3
_journal_year 1968
_chemical_formula_structural 'Na.11 Fe F3'
_chemical_formula_sum 'F3 Fe Na0.11'
_chemical_name_systematic 'Sodium iron fluoride (.11/1/3)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2n'
_symmetry_space_group_name_H-M 'R -3 c :R'
_cell_angle_alpha 58.85(5)
_cell_angle_beta 58.85(5)
_cell_angle_gamma 58.85(5)
_cell_formula_units_Z 2
_cell_length_a 5.372(2)
_cell_length_b 5.372(2)
_cell_length_c 5.372(2)
_cell_volume 106.7
_exptl_crystal_density_meas 3.59(1)
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_original_formula_sum 'F3 Fe Na.11'
_cod_database_code 1000179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2+z,1/2+y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2-z,1/2-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0.25 0.25 0.25 0.11 0 d
Fe1 Fe3+ 2 b 0. 0. 0. 1. 0 d
F1 F1- 6 e -0.175(5) 0.675(5) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Fe3+ 2.890
F1- -1.000
|
1000180.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000180
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Existence de la Structure Triramsdellite: Li~3~ Fe Sb~2~ O~8~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 693
_journal_page_last 699
_journal_paper_doi 10.1016/0025-5408(84)90024-2
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Li3 Fe Sb2 O8'
_chemical_formula_sum 'Fe Li3 O8 Sb2'
_chemical_name_systematic 'Trilithium iron(III) antimonate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 3
_cell_length_a 9.017(4)
_cell_length_b 5.013(2)
_cell_length_c 9.841(4)
_cell_volume 444.8
_refine_ls_R_factor_all 0.065
_cod_database_code 1000180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 c 0.25 0.36 0.09 0.5 0 d
Li2 Li1+ 8 d 0.10(2) 0.57(3) 0.08(1) 0.5 0 d
Li3 Li1+ 4 c 0.25 -0.067(6) 0.858(3) 0.75 0 d
Fe1 Fe3+ 4 c 0.25 -0.067(6) 0.858(3) 0.25 0 d
Fe2 Fe3+ 8 d 0.0829(4) -0.033(1) 0.1371(4) 0.25 0 d
Sb1 Sb5+ 8 d 0.0829(4) -0.033(1) 0.1371(4) 0.75 0 d
O1 O2- 4 c 0.25 0.210(5) 0.260(3) 1. 0 d
O2 O2- 4 c 0.25 0.739(4) 0.069(4) 1. 0 d
O3 O2- 8 d 0.056(4) 0.709(4) 0.276(2) 1. 0 d
O4 O2- 8 d 0.103(4) 0.200(3) -0.042(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sb5+ 5.000
O2- -2.000
|
1000181.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000181
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'de Pape, R'
_publ_section_title
;
The Structure of Dimercury(I) Aluminium(III) Fluoride Dihydrate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2136
_journal_page_last 2138
_journal_paper_doi 10.1107/S0567740881008236
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Hg2 Al F5 (H2 O)2'
_chemical_formula_sum 'Al F5 H4 Hg2 O2'
_chemical_name_systematic 'Mercury(I) pentafluoroaluminate dihydrate'
_space_group_IT_number 108
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 108
_symmetry_space_group_name_Hall 'I 4 -2c'
_symmetry_space_group_name_H-M 'I 4 c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.353(5)
_cell_length_b 9.353(5)
_cell_length_c 7.241(6)
_cell_volume 633.4
_refine_ls_R_factor_all 0.0365
_cod_original_formula_sum 'H4 Al F5 Hg2 O2'
_cod_database_code 1000181
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
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
-x,y,1/2+z
x,-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,1/2+z
y,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
Hg1 0.0213(2) -0.0051(2) -0.0048(3) 0.0213(2) -0.0048(3) 0.0265(3)
Al1 0.0156(12) 0. 0. 0.0156(12) 0. 0.0001(33)
F1 0.0451(50) 0. 0. 0.0451(50) 0. 0.0049(38)
F2 0.0137(25) -0.0013(18) -0.0088(28) 0.0202(39) 0.0085(43) 0.0291(42)
O1 0.0144(24) 0.0067(30) -0.0069(28) 0.0144(24) -0.0069(28) 0.0260(68)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Hg1+ 8 c 0.9051(1) 0.4051(1) 0. 1. 0 d
Al1 Al3+ 4 a 0. 0. 0.2674(18) 1. 0 d
F1 F1- 4 a 0. 0. 0.0055(56) 1. 0 d
F2 F1- 16 d 0.8100(7) -0.0273(7) 0.2600(16) 1. 0 d
O1 O2- 8 c 0.7442(10) 0.2442(10) -0.0359(18) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000182.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000182
loop_
_publ_author_name
'Bulou, A'
'Leble, A'
'Hewat, A W'
_publ_section_title
;
NH~4~AlF~4~: Determination of the Ordered and Disordered Structures by
Neutron Powder Profile Refinement
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 391
_journal_page_last 397
_journal_paper_doi 10.1016/0025-5408(82)90090-3
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'N H4 Al F4'
_chemical_formula_sum 'Al F4 H4 N'
_chemical_name_systematic 'Ammonium tetrafluoroaluminate'
_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 5.0875(1)
_cell_length_b 5.0875(1)
_cell_length_c 12.7319(4)
_cell_volume 329.5
_refine_ls_R_factor_all 0.0863
_cod_original_formula_sum 'H4 Al F4 N'
_cod_database_code 1000182
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 1. 0 d
H1 H1+ 32 m -0.0015(10) 0.3303(7) 0.2043(3) 0.5 0 d
Al1 Al3+ 4 c 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1386(1) 1. 0 d
F2 F1- 8 h 0.2102(3) 0.7102(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
H1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000183.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000183
loop_
_publ_author_name
'Bulou, A'
'Leble, A'
'Hewat, A W'
_publ_section_title
;
NH~4~AlF~4~: Determination of the Ordered and Disordered Structures by
Neutron Powder Profile Refinement
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 391
_journal_page_last 397
_journal_paper_doi 10.1016/0025-5408(82)90090-3
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'N H4 Al F4'
_chemical_formula_sum 'Al F4 H4 N'
_chemical_name_systematic 'Ammonium tetrafluoroaluminate'
_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 5.0564(1)
_cell_length_b 5.0564(1)
_cell_length_c 12.7113(2)
_cell_volume 325.0
_refine_ls_R_factor_all 0.0656
_cod_original_formula_sum 'H4 Al F4 N'
_cod_database_code 1000183
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
N1 N3- 4 b 0. 0. 0.25 1. 0 d
H1 H1+ 16 i 0.0017(60) 0.8310(4) 0.2030(2) 1. 0 d
Al1 Al3+ 4 c 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0. 0.5 0.1394(1) 1. 0 d
F2 F1- 8 h 0.2957(7) 0.2980(8) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
H1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000184.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000184
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
The Dimorphism of Li Mn Fe F~6~: A New Kind of Cationic Order in the
Structural Type Na~2~ Si F~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 127
_journal_page_last 134
_journal_paper_doi 10.1016/0022-4596(82)90299-7
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Li Mn Fe F6'
_chemical_formula_sum 'F6 Fe Li Mn'
_chemical_name_systematic
;
Lithium manganese iron(III) fluoride - $-alpha
;
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.684(2)
_cell_length_b 8.684(2)
_cell_length_c 4.657(1)
_cell_volume 304.1
_exptl_crystal_density_meas 3.7(5)
_refine_ls_R_factor_all 0.027
_cod_database_code 1000184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn1 0.0074(1) 0.0041(1) 0.0002 0.0083(1) 0.0004(1) 0.0068(1)
Fe1 0.0061(1) 0.0028 0.0001 0.0056(1) 0.0002(1) 0.0067(1)
F1 0.0093(3) 0.0050(3) 0.0035(2) 0.0115(3) 0.0041(2) 0.0110(2)
F2 0.0115(3) 0.0060(3) -0.0039(2) 0.0098(3) -0.0005(2) 0.0112(2)
F3 0.0111(3) 0.0055(3) -0.0013(2) 0.0100(3) -0.0041(2) 0.0106(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 1 a 0. 0. 0. 1. 0 d
Li2 Li1+ 2 d 0.3333 0.6667 0.5055(8) 1. 0 d
Mn1 Mn2+ 3 e 0.3545 0. 0. 1. 0 d
Fe1 Fe3+ 3 f 0.6875 0. 0.5 1. 0 d
F1 F1- 6 g 0.5311(1) 0.4235(1) 0.2709(1) 1. 0 d
F2 F1- 6 g 0.2214(1) 0.4374(1) 0.2769(1) 1. 0 d
F3 F1- 6 g 0.2215(1) 0.1130(1) 0.2435(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1000185.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000185.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000185
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
The Dimorphism of Li Mn Fe F~6~: A New Kind of Cationic Order in the
Structural Type Na~2~ Si F~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 127
_journal_page_last 134
_journal_paper_doi 10.1016/0022-4596(82)90299-7
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Li Mn Fe F6'
_chemical_formula_sum 'F6 Fe Li Mn'
_chemical_name_systematic
;
Lithium manganese iron(III) fluoride - $-beta
;
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.723(2)
_cell_length_b 8.723(2)
_cell_length_c 4.745(1)
_cell_volume 312.7
_exptl_crystal_density_meas 3.59(5)
_refine_ls_R_factor_all 0.085
_cod_database_code 1000185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 1 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 2 d 0.3333 0.6667 0.493(17) 1. 0 d
Mn1 Mn2+ 3 e 0.360(2) 0. 0. 1. 0 d
Li1 Li1+ 3 f 0.69(2) 0. 0.5 1. 0 d
F1 F1- 6 g 0.537(6) 0.418(6) 0.273(9) 1. 0 d
F2 F1- 6 g 0.223(6) 0.458(10) 0.280(8) 1. 0 d
F3 F1- 6 g 0.227(9) 0.099(11) 0.238(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn2+ 2.000
Li1+ 1.000
F1- -1.000
|
1000186.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000186
loop_
_publ_author_name
'Courbion, G'
'Jacoboni, C'
'de Pape, R'
_publ_section_title
;
The Dimorphism of Li Mn Fe F~6~: A New Kind of Cationic Order in the
Structural Type Na~2~ Si F~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 127
_journal_page_last 134
_journal_paper_doi 10.1016/0022-4596(82)90299-7
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Li Mn Fe F6'
_chemical_formula_sum 'F6 Fe Li Mn'
_chemical_name_systematic
;
Lithium manganese iron(III) fluoride - $-beta
;
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.723(2)
_cell_length_b 8.723(2)
_cell_length_c 4.745(1)
_cell_volume 312.7
_exptl_crystal_density_meas 3.59(5)
_refine_ls_R_factor_all 0.027
_cod_database_code 1000186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 1 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 2 d 0.3333 0.6667 0.506(4) 1. 0 d
Mn1 Mn2+ 3 e 0.352(4) 0. 0. 1. 0 d
Li1 Li1+ 3 f 0.714(4) 0. 0.5 1. 0 d
F1 F1- 6 g 0.541(1) 0.420(2) 0.268(4) 1. 0 d
F2 F1- 6 g 0.226(4) 0.462(6) 0.270(5) 1. 0 d
F3 F1- 6 g 0.221(4) 0.098(6) 0.226(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn2+ 2.000
Li1+ 1.000
F1- -1.000
|
1000187.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000187
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'Chevalier, P'
'Calage, Y'
'de Pape, R'
_publ_section_title
;
Hexagonal Tungsten Bronze-Type Fe(III) Fluoride: (H~2~O)~0.33~FeF~3~;
Crystal Structure, Magnetic Properties, Dehydration to a New Form of
Iron Trifluoride
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 53
_journal_page_last 58
_journal_paper_doi 10.1016/0022-4596(83)90041-5
_journal_volume 47
_journal_year 1983
_chemical_formula_structural 'Fe F3 (H2 O).33'
_chemical_formula_sum 'F3 Fe H0.66 O0.33'
_chemical_name_systematic 'Iron(III) fluoride hydrate (1/3/.33)'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 7.423(3)
_cell_length_b 12.730(4)
_cell_length_c 7.526(3)
_cell_volume 711.2
_exptl_crystal_density_meas 3.25(10)
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'H.66 F3 Fe O.33'
_cod_database_code 1000187
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
Fe1 0.0084(1) 0. 0. 0.0065(1) -0.0001(2) 0.0066(1)
Fe2 0.0061(1) 0.0010(1) 0.0002(1) 0.0088(1) -0.0001(1) 0.0073(1)
F1 0.0072(5) 0. 0. 0.0244(8) 0.0017(6) 0.0176(6)
F2 0.0193(4) 0.0062(4) -0.0025(4) 0.0124(4) -0.0009(4) 0.0199(4)
F3 0.023(1) 0. 0. 0.0133(10) 0. 0.0066(8)
F4 0.0179(7) -0.0002(7) 0. 0.0201(8) 0. 0.0078(6)
O1 0.0519(28) 0. 0. 0.0410(27) 0. 0.0721(40)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 b 0. 0.5 0. 1. 0 d
Fe2 Fe3+ 8 d 0.25 0.25 0. 1. 0 d
F1 F1- 8 f 0. 0.2156(1) 0.5511(2) 1. 0 d
F2 F1- 16 h 0.1876(1) 0.3962(1) 0.0434(2) 1. 0 d
F3 F1- 4 c 0. 0.5286(2) 0.25 1. 0 d
F4 F1- 8 g 0.2101(2) 0.2176(1) 0.25 1. 0 d
O1 O2- 4 c 0. -0.0006(4) 0.25 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
F1- -1.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000188.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000188
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'Calage, Y'
'de Pape, R'
_publ_section_title
;
Crystal Structure and Magnetic Properties of a New Form of NH~4~MnFeF~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 24
_journal_page_last 29
_journal_paper_doi 10.1016/0022-4596(83)90036-1
_journal_volume 47
_journal_year 1983
_chemical_formula_structural '(N H4) Mn Fe F6'
_chemical_formula_sum 'F6 Fe H4 Mn N'
_chemical_name_systematic 'Ammonium manganese iron(III) fluoride'
_space_group_IT_number 30
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 30
_symmetry_space_group_name_Hall 'P -2ab -2ab'
_symmetry_space_group_name_H-M 'P b 2 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.844(4)
_cell_length_b 12.819(8)
_cell_length_c 10.582(6)
_cell_volume 1064.0
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H4 F6 Fe Mn N'
_cod_database_code 1000188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.2489(1) 0.1 0.0737(1) 1. 0 d
Fe2 Fe3+ 4 c 0.2502(1) 0.3775(1) 0.5745(1) 1. 0 d
Mn1 Mn2+ 4 c 0.7509(1) 0.0956(2) 0.0719(1) 1. 0 d
Mn2 Mn2+ 4 c 0.7504(1) 0.3817(2) 0.5718(1) 1. 0 d
F1 F1- 4 c 0.2069(4) 0.1492(4) 0.2439(4) 1. 0 d
F2 F1- 4 c 0.2781(3) 0.4533(2) 0.1131(2) 1. 0 d
F3 F1- 4 c 0.2219(4) 0.5247(4) 0.6162(4) 1. 0 d
F4 F1- 4 c 0.2894(5) 0.2397(3) 0.5188(3) 1. 0 d
F5 F1- 4 c 0.0121(5) 0.1156(4) 0.0360(5) 1. 0 d
F6 F1- 4 c 0.0103(4) 0.3634(4) 0.5397(4) 1. 0 d
F7 F1- 4 c 0.2223(4) 0.3249(3) 0.7432(4) 1. 0 d
F8 F1- 4 c 0.7178(4) 0.4317(3) 0.0982(4) 1. 0 d
F9 F1- 4 c 0.7739(4) 0.5478(3) 0.6000(4) 1. 0 d
F10 F1- 4 c 0.7063(4) 0.2393(2) 0.4897(2) 1. 0 d
F11 F1- 4 c 0.4900(4) 0.0837(3) 0.1049(5) 1. 0 d
F12 F1- 4 c 0.4877(4) 0.3887(3) 0.6091(4) 1. 0 d
N1 N3- 2 a 0. 0.3423(5) 0.25 1. 3 d
N2 N3- 2 a 0. -0.1838(5) 0.25 1. 3 d
N3 N3- 2 b 0. 0.1201(6) 0.75 1. 3 d
N4 N3- 2 b 0. -0.3288(6) 0.75 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn2+ 2.000
F1- -1.000
N3- -3.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000189.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000189
loop_
_publ_author_name
'Fourquet, J E'
'Renou, M F'
'de, Pape R'
'Theveneau, H'
'Man, P P'
'Lucas, O'
'Pannetier, J'
_publ_section_title 'H Nb O~3~, structure and NMR study'
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 1011
_journal_page_last 1013
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'H Nb O3'
_chemical_formula_sum 'H Nb O3'
_chemical_name_systematic 'Hydrogen niobium oxide'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.645(2)
_cell_length_b 7.645(2)
_cell_length_c 7.645(2)
_cell_volume 446.8
_refine_ls_R_factor_all 0.035
_cod_database_code 1000189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0. 0.203(3) 0.303(6) 1. 0 d
H1 H1+ 8 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
O2- -2.000
H1+ 1.000
|
1000190.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000190
loop_
_publ_author_name
'Fourquet, J L'
'Renou, M F'
'De, Pape R'
'Theveneau, H'
'Man, P P'
'Lucs, O'
'Pannetier, J'
_publ_section_title 'H Nb O~3~, structure and NMR study'
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 1011
_journal_page_last 1013
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'H Nb O3'
_chemical_formula_sum 'H Nb O3'
_chemical_name_systematic 'Hydrogen niobium oxide'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.645(2)
_cell_length_b 7.645(2)
_cell_length_c 7.645(2)
_cell_volume 446.8
_cod_database_code 1000190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0. 0.189(2) 0.289(3) 1. 0 d
H1 H1+ 24 g 0. 0.060(21) 0.304(27) 0.1667 0 d
H2 H1+ 24 g 0. 0.196 0.44 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
O2- -2.000
H1+ 1.000
|
1000191.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000191
loop_
_publ_author_name
'Colombet, P'
'Leblanc, A'
'Danot, M'
'Rouxel, J'
_publ_section_title
;
Coordinance inhabituelle de l'argent dans un sufur lamellaire a sous-
reseau magnetique 1D: le compose Ag~.5~ Cr~.5~ P S~3~
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 333
_journal_page_last 338
_journal_volume 7
_journal_year 1983
_chemical_formula_structural 'Ag.5 Cr.5 P S3'
_chemical_formula_sum 'Ag0.5 Cr0.5 P S3'
_chemical_name_systematic
;
Silver chromium phosphorus sulfide (.5/.5/1/3)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2ya'
_symmetry_space_group_name_H-M 'P 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 105.88(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.892(3)
_cell_length_b 10.632(4)
_cell_length_c 6.745(4)
_cell_volume 406.4
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ag.5 Cr.5 P S3'
_cod_database_code 1000191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+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
S1 0.0104(6) -0.0017(6) 0.0065(5) 0.0113(7) -0.0040(6) 0.0165(7)
S2 0.0096(6) -0.0006(6) 0.0032(4) 0.0075(7) -0.0007(6) 0.0130(6)
S3 0.0171(8) -0.0044(6) 0.0032(7) 0.0105(8) -0.0039(7) 0.0212(8)
P1 0.0081(6) -0.0002(6) 0.0026(5) 0.0072(7) -0.0006(6) 0.0123(7)
Cr1 0.0083(5) 0. 0.0032(4) 0.0060(7) 0. 0.00131(6)
Ag1 0.0018(223) -0.0092(23) 0.0165(21) 0.0033(23) 0.0164(19) 0.0808(26)
Ag2 0.0028(32) -0.0156(24) 0.0400(17) 0.0342(29) -0.0298(118) 0.0582(22)
Ag3 0.0046(24) 0.0244(20) 0.0252(21) .0000(31) -0.0219(25) 0.0537(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
S1 S2- 4 g -0.0147(4) 0.2287(2) 0.2394(3) 1. 0 d
S2 S2- 4 g -0.0077(4) 0.9234(2) 0.2285(3) 1. 0 d
S3 S2- 4 g 0.4826(4) 0.3947(2) 0.2870(4) 1. 0 d
P1 P4+ 4 g 0.2979(4) 0.2454(2) 0.1698(3) 1. 0 d
Cr1 Cr3+ 2 e 0.25 0.9212(2) 0. 1. 0 d
Ag1 Ag1+ 4 g 0.7626(12) 0.4310(6) 0.0179(9) 0.1667 0 d
Ag2 Ag1+ 4 g 0.6796(15) 0.4491(8) 0.0273(10) 0.1667 0 d
Ag3 Ag1+ 4 g 0.7070(12) 0.4472(9) 0.9918(12) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
P4+ 4.000
Cr3+ 3.000
Ag1+ 1.000
|
1000192.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000192
loop_
_publ_author_name
'Colombet, P'
'Leblanc, A'
'Danot, M'
'Rouxel, J'
_publ_section_title
;
Coordinance inhabituelle de l'argent dans un sufur lamellaire a sous-
reseau magnetique 1D: le compose Ag~.5~ Cr~.5~ P S~3~
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 333
_journal_page_last 338
_journal_volume 7
_journal_year 1983
_chemical_formula_structural 'Ag.5 Cr.5 P S3'
_chemical_formula_sum 'Ag0.5 Cr0.5 P S3'
_chemical_name_systematic
;
Silver chromium phosphorus sulfide (.5/.5/1/3)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2ya'
_symmetry_space_group_name_H-M 'P 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 105.88(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.892(3)
_cell_length_b 10.632(4)
_cell_length_c 6.745(4)
_cell_volume 406.4
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Ag.5 Cr.5 P S3'
_cod_database_code 1000192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+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
S1 0.0065(3) -0.0012(3) 0.0060(5) 0.00234(11) -0.0024(3) 0.0075(3)
S2 0.0056(3) -0.0004(3) 0.0034(4) 0.00163(9) -0.0004(3) 0.0059(2)
S3 0.0107(4) -0.0028(4) 0.0038(6) 0.00224(12) -0.0020(3) 0.0096(3)
P1 0.0051(3) -0.0003(4) 0.00028(5) 0.0016(1) -0.0004(3) 0.0056(3)
Cr1 0.0052(3) 0. 0.0036(4) 0.00138(9) 0. 0.0057(2)
Ag1 0.02222(3) 0. 0.0141(4) 0.00353(7) 0. 0.245(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
S1 S2- 4 g -0.0145(3) 0.2288(2) 0.2394(3) 1. 0 d
S2 S2- 4 g -0.0079(3) 0.9234(2) 0.2284(2) 1. 0 d
S3 S2- 4 g 0.4828(4) 0.3947(2) 0.2869(3) 1. 0 d
P1 P4+ 4 g 0.2980(3) 0.2453(2) 0.1698(3) 1. 0 d
Cr1 Cr3+ 2 e 0.25 0.9211(1) 0. 1. 0 d
Ag1 Ag1+ 2 e 0.75 0.4369(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
P4+ 4.000
Cr3+ 3.000
Ag1+ 1.000
|
1000193.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000193
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'Calage, Y'
'De Pape, R'
_publ_section_title
;
Idle spin behavior of the shifted hexagonal tungsten bronze type
compounds Fe Fe~2~ F~8~ (H~2~ O)~2~ and Mn Fe~2~ F~8~ (H~2~
O)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 360
_journal_page_last 368
_journal_paper_doi 10.1016/0022-4596(84)90113-0
_journal_volume 53
_journal_year 1984
_chemical_formula_structural 'Fe Fe2 F8 (H2 O)2'
_chemical_formula_sum 'F8 Fe3 H4 O2'
_chemical_name_systematic 'Iron fluoroferrate dihydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 118.21(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.609(5)
_cell_length_b 7.514(6)
_cell_length_c 7.453(4)
_cell_volume 375.5
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H4 F8 Fe3 O2'
_cod_database_code 1000193
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
Fe1 Fe2+ 2 b 0. 0.5 0. 1. 0 d
Fe2 Fe3+ 4 f 0.25 0.25 0.5 1. 0 d
O1 O2- 4 i 0.2423(9) 0. 0.0435(10) 1. 2 d
F1 F1- 4 h 0. 0.2925(7) 0.5 1. 0 d
F2 F1- 4 i 0.1845(6) 0. 0.4411(7) 1. 0 d
F3 F1- 8 j 0.1277(6) 0.2952(4) 0.2138(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
O2- -2.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
1000194.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000194
loop_
_publ_author_name
'Nguyen, N'
'Calage, Y'
'Varret, F'
'Ferey, G'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The oxygen defect Perovskite Ca~3~ Mn~1.35~ Fe~1.65~ O~8.02~: a highly
frustrated antiferromagnet
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 398
_journal_page_last 405
_journal_paper_doi 10.1016/0022-4596(84)90118-X
_journal_volume 53
_journal_year 1984
_chemical_formula_analytical 'Ca3 (Mn0.45 Fe0.55)3 O8.02'
_chemical_formula_structural 'Ca3 Mn3 O8.02'
_chemical_formula_sum 'Ca3 Mn3 O8.02'
_chemical_name_systematic 'Calcium ferrate manganate'
_space_group_IT_number 28
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 28
_symmetry_space_group_name_Hall 'P -2a -2a'
_symmetry_space_group_name_H-M 'P m 2 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.332(2)
_cell_length_b 11.13(4)
_cell_length_c 5.455(2)
_cell_volume 323.7
_refine_ls_R_factor_all 0.062
_cod_database_code 1000194
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,y,z
1/2+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
Ca1 Ca2+ 2 c 0.25 0.5 0.75 1. 0 d
Ca2 Ca2+ 4 d 0.24 0.183 0.7 0.5 0 d
Ca3 Ca2+ 4 d 0.24 0.834 0.7 0.5 0 d
Mn1 Mn3+ 4 d 0.27 0.332 0.259 0.5 0 d
Mn2 Mn3+ 2 c 0.25 0.665 0.255 1. 0 d
Mn3 Mn3+ 4 d 0.232 0. 0.237 0.5 0 d
O1 O2- 2 a 0. 0.329 0. 1. 0 d
O2 O2- 2 a 0. 0.665 0. 1. 0 d
O3 O2- 2 b 0. 0.33 0.5 1. 0 d
O4 O2- 2 b 0. 0.66 0.5 1. 0 d
O5 O2- 2 c 0.25 0.5 0.25 0.7 0 d
O6 O2- 2 c 0.25 0.17 0.25 1. 0 d
O7 O2- 2 c 0.25 0.829 0.25 1. 0 d
O8 O2- 2 a 0. 0.01 0. 1. 0 d
O9 O2- 2 b 0. 0.01 0.5 0.3 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mn3+ 3.340
O2- -2.000
|
1000195.cif
|
#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000195
_chemical_name_systematic 'Strontium tetrafluoroborate'
_chemical_formula_structural 'Sr (B F4)2'
_chemical_formula_sum 'B2 F8 Sr'
_publ_section_title
;
Les fluoborates anhydres des metaux alcalinoterreux.
;
loop_
_publ_author_name
'de Pape, R'
'Ravez, J'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 254
_journal_year 1962
_journal_page_first 4171
_journal_page_last 4173
_cell_length_a 9.55(1)
_cell_length_b 9.23(1)
_cell_length_c 13.80(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1216.4
_cell_formula_units_Z 8
_exptl_crystal_density_meas 2.79(0)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1000195
|
1000196.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000196
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Oxydes M~3~ O~4~ a empilement hexagonal double type D.H. Li Fe Sn O~4~
(M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H. Li Fe Sn
O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 44
_journal_page_last 52
_journal_paper_doi 10.1016/0022-4596(84)90313-X
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Li4.66 Fe4 Sb2 Sn1.32 O16'
_chemical_formula_sum 'Fe4 Li4.66 O16 Sb2 Sn1.32'
_chemical_name_systematic
;
Lithium iron(III) antimony(V) tin(IV) oxide (4.66/4/2/1.32/16) - Low
form
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.950(2)
_cell_length_b 5.950(2)
_cell_length_c 9.701(4)
_cell_volume 297.4
_refine_ls_R_factor_all 0.04
_cod_database_code 1000196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb5+ 2 b 0.3333 0.6667 0.4999(5) 0.5723 0 d
Sn1 Sn4+ 2 b 0.3333 0.6667 0.4999(5) 0.3777 0 d
Fe1 Fe3+ 2 b 0.3333 0.6667 0.4999(5) 0.05 0 d
Fe2 Fe3+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.53 0 d
Sb2 Sb5+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.1446 0 d
Sn2 Sn4+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.0954 0 d
Li1 Li1+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.23 0 d
Li2 Li1+ 2 b 0.3333 0.6667 -0.075(2) 0.64 0 d
Fe3 Fe3+ 2 b 0.3333 0.6667 -0.075(2) 0.36 0 d
Li3 Li1+ 2 a 0. 0. 0.510(18) 1. 0 d
O1 O2- 2 a 0. 0. 0.3146(26) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.1216(18) 1. 0 d
O3 O2- 6 c 0.4784(7) -0.4784(7) 0.3609(22) 1. 0 d
O4 O2- 6 c 0.1607(24) -0.1607(24) 0.6077(18) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Sn4+ 4.000
Fe3+ 3.000
Li1+ 1.000
O2- -2.000
|
1000197.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000197
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Oxydes M~3~ O~4~ a empilement hexagonal double type D.H. Li Fe Sn O~4~
(M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H. Li Fe Sn
O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 44
_journal_page_last 52
_journal_paper_doi 10.1016/0022-4596(84)90313-X
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Li2.33 Fe2 Sb Sn0.66 O8'
_chemical_formula_sum 'Fe2 Li2.33 O8 Sb Sn0.66'
_chemical_name_systematic
;
Lithium iron(III) antimony(V) tin(IV) oxide (4.66/4/2/1.22/16) - High
form
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.031(1)
_cell_length_b 5.045(2)
_cell_length_c 9.798(6)
_cell_volume 149.8
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Fe2 Li2.33 O8 Sb Sn.66'
_cod_database_code 1000197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 c 0.25 0.925(20) 0.425(10) 0.25 0 d
Li2 Li1+ 4 c 0.25 0.91(2) 0.55(2) 0.25 0 d
Li3 Li1+ 4 c 0.25 0.974(1) 0.1396(4) 0.0833 0 d
Fe1 Fe3+ 4 c 0.25 0.974(1) 0.1396(4) 0.5 0 d
Sb1 Sb5+ 4 c 0.25 0.974(1) 0.1396(4) 0.25 0 d
Sn1 Sn4+ 4 c 0.25 0.974(1) 0.1396(4) 0.1667 0 d
O1 O2- 4 c 0.25 0.725(3) 0.270(2) 1. 0 d
O2 O2- 4 c 0.25 0.219(1) -0.043(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
Sb5+ 5.000
Sn4+ 4.000
O2- -2.000
|
1000198.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000198
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'Courbion, G'
'Bulou, A'
'de Pape, R'
_publ_section_title
;
Etude de la filiation structurale des phases M(I) Al F~4~ (M(I) = K,
Rb, Tl, N H~4~, Cs)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 490
_journal_page_last 500
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'TL AL F4'
_chemical_formula_sum 'Al F4 Tl'
_chemical_name_systematic 'THALLIUM ALUMINIUM FLUORIDE'
_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 3.616(3)
_cell_length_b 3.616(3)
_cell_length_c 6.366(3)
_cell_volume 83.2
_exptl_crystal_density_meas 6.11(2)
_refine_ls_R_factor_all 0.05
_cod_database_code 1000198
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 1 a 0. 0. 0. 1. 0 d
Al1 Al3+ 1 d 0.5 0.5 0.5 1. 0 d
F1 F1- 2 e 0.5 0. 0.5 1. 0 d
F2 F1- 2 h 0.5 0.5 0.21(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Al3+ 3.000
F1- -1.000
|
1000199.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000199
loop_
_publ_author_name
'Fourquet, J L'
'Plet, F'
'Courbion, G'
'Bulou, A'
'de Pape, R'
_publ_section_title
;
Etude de la filiation structurale des phases M(I) Al F~4~ (M(I) = K,
Rb, Tl, N H~4~, Cs)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 490
_journal_page_last 500
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'N H4 AL F4'
_chemical_formula_sum 'Al F4 H4 N'
_chemical_name_systematic 'AMMONIUM ALUMINIUM TETRAFLUORIDE'
_space_group_IT_number 120
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 120
_symmetry_space_group_name_Hall 'I -4 -2c'
_symmetry_space_group_name_H-M 'I -4 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.078(2)
_cell_length_b 5.078(2)
_cell_length_c 12.715(4)
_cell_volume 327.9
_exptl_crystal_density_meas 2.44(1)
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H4 Al F4 N'
_cod_database_code 1000199
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2+z
x,-y,1/2+z
-y,x,-z
y,-x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 c 0. 0.5 0.25 1. 4 d
Al1 Al3+ 4 b 0. 0. 0. 1. 0 d
F1 F1- 8 f 0. 0. 0.1386(2) 1. 0 d
F2 F1- 8 h 0.2097(8) 0.7097(8) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Al3+ 3.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
are already marked using the '_atom_site_attached_hydrogens' data item.
;
|
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