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1008452.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008452
loop_
_publ_author_name
'Le Fur, Y'
'Aleonard, S'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Structure cristalline de K~0.265~Gd~0.735~ F~2.47~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 281
_journal_page_last 290
_journal_paper_doi 10.1524/zkri.1988.182.1-4.281
_journal_volume 182
_journal_year 1988
_chemical_formula_structural 'K0.265 Gd0.735 F2.47'
_chemical_formula_sum 'F2.47 Gd0.735 K0.265'
_chemical_name_systematic 'Potassium gadolinium fluoride (0.3/0.7/2.5)'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 64
_cell_length_a 11.652(4)
_cell_length_b 8.152(2)
_cell_length_c 32.57(1)
_cell_volume 3093.7
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'F2.47 Gd.735 K.265'
_cod_database_code 1008452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 8 l 0. 0.2561(1) 0.06620(2) 1. 0 d
Gd2 Gd3+ 8 l 0. 0.2565(1) 0.43885(2) 1. 0 d
Gd3 Gd3+ 8 l 0. 0.2579(1) 0.30861(3) 1. 0 d
Gd4 Gd3+ 8 l 0. 0.24452(9) 0.18712(3) 1. 0 d
Gd5 Gd3+ 4 e 0.2525(1) 0. 0. 1. 0 d
Gd6 Gd3+ 8 m 0.2558(1) 0. 0.37173(3) 1. 0 d
Gd7 Gd3+ 8 m 0.2441(2) 0. 0.25519(7) 0.38 0 d
K1 K1+ 8 m 0.2441(2) 0. 0.25519(7) 0.62 0 d
K2 K1+ 8 m 0.2601(5) 0. 0.1240(1) 1. 0 d
K3 K1+ 4 f 0.2415(6) 0.5 0. 1. 0 d
F1 F1- 8 m 0.387(1) 0. 0.1958(4) 1. 0 d
F2 F1- 4 i 0. 0. 0.2758(8) 1. 0 d
F3 F1- 16 o 0.1705(9) 0.174(1) 0.0445(3) 1. 0 d
F4 F1- 8 m 0.1057(9) 0.5 0.1819(3) 1. 0 d
F5 F1- 8 n 0.615(1) 0.224(1) 0. 1. 0 d
F6 F1- 8 m 0.386(1) 0. 0.0566(3) 1. 0 d
F7 F1- 4 i 0.5 0.5 0.0405(6) 1. 0 d
F8 F1- 4 i 0. 0. 0.0919(7) 1. 0 d
F9 F1- 8 m 0.109(1) 0. 0.1869(6) 1. 0 d
F10 F1- 16 o 0.3307(9) 0.327(1) 0.0866(2) 1. 0 d
F11 F1- 16 o 0.3867(9) 0.233(1) 0.3718(2) 1. 0 d
F12 F1- 8 m 0.108(1) 0.5 0.0722(3) 1. 0 d
F13 F1- 16 o 0.113(1) 0.268(1) 0.2431(2) 1. 0 d
F14 F1- 4 g 0. 0.339(3) 0. 1. 0 d
F15 F1- 16 o 0.316(1) 0.329(1) 0.1769(4) 1. 0 d
F16 F1- 8 l 0.5 0.162(2) 0.1268(4) 1. 0 d
F17 F1- 4 i 0. 0. 0.3523(8) 1. 0 d
F18 F1- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
K1+ 1.000
F1- -1.000
|
1008453.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008453
loop_
_publ_author_name
'Mbandza, A'
'Bordes, E'
'Courtine, P'
'El Jazouli, A'
'Soubeyroux, J L'
'Le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
The Nasicon-type copper(I) titanium phosphate CuTi~2~(PO~4~)~3~:
structure and chemical properties
;
_journal_coden_ASTM RESOED
_journal_name_full 'Reactivity of Solids'
_journal_page_first 315
_journal_page_last 321
_journal_paper_doi 10.1016/0168-7336(88)80030-5
_journal_volume 5
_journal_year 1988
_chemical_formula_structural 'Cu Ti2 (P O4)3'
_chemical_formula_sum 'Cu O12 P3 Ti2'
_chemical_name_systematic 'Copper(I) dititanium tris(phosphate)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.5271(4)
_cell_length_b 8.5271(4)
_cell_length_c 21.320(1)
_cell_volume 1342.5
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f 0.024(5) -0.079(4) .000(3) 0.1667 0 d
Ti1 Ti4+ 12 c 0. 0. 0.1421(4) 1. 0 d
P1 P5+ 18 e 0.2878(5) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1775(4) -0.0152(4) 0.1914(1) 1. 0 d
O2 O2- 36 f 0.1928(3) 0.1652(4) 0.0857(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Ti4+ 4.000
P5+ 5.000
O2- -2.000
|
1008454.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008454
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal chemistry of cyclo-Hexaphosphates. XII. Structure of Ammonium
Calcium cyclo-Hexaphosphate Hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2005
_journal_page_last 2007
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Ca2 (N H4)2 (P6 O18) (H2 O)6'
_chemical_formula_sum 'Ca2 H20 N2 O24 P6'
_chemical_name_systematic
;
Dicalcium diammonium cyclo-hexaphosphate hexahydrate
;
_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 12.821
_cell_length_b 12.537(6)
_cell_length_c 7.029(2)
_cell_volume 1129.8
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H20 Ca2 N2 O24 P6'
_cod_database_code 1008454
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
Ca1 Ca2+ 4 c 0.17488(6) 0.24882(7) 0.1593(1) 1. 0 d
P1 P5+ 4 c 0.15055(8) 0.15864(9) 0.6741(2) 1. 0 d
P2 P5+ 4 c 0.82400(9) 0.01642(8) 0.9398(2) 1. 0 d
P3 P5+ 4 c 0.95109(8) 0.20767(9) 0.8658(2) 1. 0 d
N1 N3- 2 a 0. 0. 0.354(1) 1. 0 d
N2 N3- 2 b 0.5 0. -0.012(1) 1. 0 d
O1 O2- 4 c 0.8259(3) 0.8364(3) 0.4684(4) 1. 0 d
O2 O2- 4 c 0.7925(2) 0.7731(3) 0.8109(5) 1. 0 d
O3 O2- 4 c 0.1599(3) 0.0363(3) 0.7345(4) 1. 0 d
O4 O2- 4 c 0.5271(2) 0.3244(3) 0.3062(5) 1. 0 d
O5 O2- 4 c 0.1606(3) 0.0647(3) 0.0910(4) 1. 0 d
O6 O2- 4 c 0.2269(3) 0.4205(3) 0.0618(6) 1. 0 d
O7 O2- 4 c 0.9232(3) 0.0935(3) 0.9527(6) 1. 0 d
O8 O2- 4 c 0.8564(2) 0.2555(3) 0.7788(5) 1. 0 d
O9 O2- 4 c 0.0097(3) 0.2670(3) 0.0117(5) 1. 0 d
O10 O2- 4 c 0.4374(3) 0.8673(3) 0.6504(6) 1. 0 d
O11 O2- 4 c 0.3906(4) 0.2859(5) 0.6161(7) 1. 0 d
O12 O2- 4 c 0.8551(5) 0.5199(6) 0.6632(8) 1. 0 d
H1 H1+ 4 c 0.543(7) 0.467(7) 0.69(1) 1. 0 d
H2 H1+ 4 c 0.537(6) 0.578(7) 0.60(1) 1. 0 d
H3 H1+ 4 c 0.939(6) 0.481(7) 0.95(1) 1. 0 d
H4 H1+ 4 c 0.002(8) 0.446(8) 0.06(1) 1. 0 d
H5 H1+ 4 c 0.563(7) 0.099(7) 0.53(1) 1. 0 d
H6 H1+ 4 c 0.530(7) 0.188(7) 0.65(1) 1. 0 d
H7 H1+ 4 c 0.156(7) 0.773(7) 0.30(1) 1. 0 d
H8 H1+ 4 c 0.872(7) 0.226(7) 0.52(1) 1. 0 d
H9 H1+ 4 c 0.627(7) 0.062(7) 0.40(1) 1. 0 d
H10 H1+ 4 c 0.311(8) 0.934(7) 0.24(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1008455.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008455
loop_
_publ_author_name
'Wolfers, P'
'Miraglia, S'
'Fruchart, D'
'Hirosawa, S'
'Sagawa, M'
'Bartolome, J'
'Pannetier, J'
_publ_section_title
;
Low temperature crystal and magnetic structures of Ho~2~Fe~14~B
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 237
_journal_page_last 249
_journal_paper_doi 10.1016/0022-5088(90)90340-P
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ho2 Fe14 B'
_chemical_formula_sum 'B Fe14 Ho2'
_chemical_name_systematic 'Holmium iron boride (2/14/1)'
_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 4
_cell_length_a 8.7485
_cell_length_b 8.7485
_cell_length_c 11.9863
_cell_volume 917.4
_refine_ls_R_factor_all 0.0425
_cod_database_code 1008455
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
Ho1 Ho0 4 f 0.1432(2) 0.1432(2) 0. 1. 0 d
Ho2 Ho0 4 g 0.7326(2) -0.7326(2) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7245(1) 0.0661(1) 0.3738(1) 1. 0 d
Fe3 Fe0 16 k 0.4632(1) 0.1415(1) 0.32550(8) 1. 0 d
Fe4 Fe0 8 j 0.1833(1) 0.1833(1) 0.2541(1) 1. 0 d
Fe5 Fe0 8 j 0.4028(1) 0.4028(1) 0.2998(1) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3855(1) 1. 0 d
B1 B0 4 f 0.3741(4) 0.3741(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Fe0 0.000
B0 0.000
|
1008456.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008456
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic propertiesof
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce, Nd and Ho)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 273
_journal_page_last 284
_journal_paper_doi 10.1016/0022-5088(90)90343-I
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ho1.9 Fe17.2 D3.4'
_chemical_formula_sum 'D3.4 Fe17.2 Ho1.9'
_chemical_name_systematic 'Holmium iron deuteride (1.9/17.2/3.4)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.5363(6)
_cell_length_b 8.5363(6)
_cell_length_c 8.3519(7)
_cell_volume 527.1
_refine_ls_R_factor_all 0.06
_cod_database_code 1008456
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ho1 Ho0 2 b 0. 0. 0.25 0.756 0 d
Ho2 Ho0 2 d 0.3333 0.6667 0.75 1. 0 d
Ho3 Ho0 2 c 0.3333 0.6667 0.25 0.158 0 d
Fe1 Fe0 4 e 0. 0. 0.088(5) 0.244 0 d
Fe2 Fe0 4 f 0.3333 0.6667 0.112(1) 0.841 0 d
Fe3 Fe0 6 g 0.5 0. 0. 1. 0 d
Fe4 Fe0 12 k 0.1667(5) 0.3334(10) 0.9861(5) 1. 0 d
Fe5 Fe0 12 j 0.3248(9) 0.9544(6) 0.25 1. 0 d
D1 D0 6 h 0.844(3) 0.688(6) 0.25 0.932(32) 0 d
D2 D0 12 i 0.137(9) 0. 0. 0.100(18) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Fe0 0.000
D0 0.000
|
1008457.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008457
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic properties of
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce,Nd and Ho)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 273
_journal_page_last 284
_journal_paper_doi 10.1016/0022-5088(90)90343-I
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ho1.9 Fe17.2 D3.4'
_chemical_formula_sum 'D3.4 Fe17.2 Ho1.9'
_chemical_name_systematic 'Holmium iron deuteride (1.9/17.2/3.4)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.499(1)
_cell_length_b 8.499(1)
_cell_length_c 8.310(1)
_cell_volume 519.8
_refine_ls_R_factor_all 0.073
_cod_database_code 1008457
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ho1 Ho0 2 b 0. 0. 0.25 0.756 0 d
Ho2 Ho0 2 d 0.3333 0.6667 0.75 1. 0 d
Ho3 Ho0 2 c 0.3333 0.6667 0.25 0.158 0 d
Fe1 Fe0 4 e 0. 0. 0.079(23) 0.244 0 d
Fe2 Fe0 4 f 0.3333 0.6667 0.112(5) 0.841 0 d
Fe3 Fe0 6 g 0.5 0. 0. 1. 0 d
Fe4 Fe0 12 k 0.167(3) 0.334(6) 0.986(2) 1. 0 d
Fe5 Fe0 12 j 0.324(4) 0.953(2) 0.25 1. 0 d
D1 D0 6 h 0.839(9) 0.678(18) 0.25 0.932(32) 0 d
D2 D0 12 i 0.137(9) 0. 0. 0.100(18) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Fe0 0.000
D0 0.000
|
1008458.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008458
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic properties of
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce,Nd and Ho)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 273
_journal_page_last 284
_journal_paper_doi 10.1016/0022-5088(90)90343-I
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Nd2 Fe17 D4.55'
_chemical_formula_sum 'D4.55 Fe17 Nd2'
_chemical_name_systematic 'Neodymium iron deuteride (2/17/4.55)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.680(1)
_cell_length_b 8.680(1)
_cell_length_c 12.525(1)
_cell_volume 817.2
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008458
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 6 c 0. 0. 0.340(1) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.096(1) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2832(7) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5040(7) -0.5040(7) 0.1567(7) 1. 0 d
D1 D0 9 e 0.5 0. 0. 0.860(24) 0 d
D2 D0 18 g 0.865(3) 0. 0.5 0.328(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
D0 0.000
|
1008459.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008459
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic properties of
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce,Nd and Ho)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 273
_journal_page_last 284
_journal_paper_doi 10.1016/0022-5088(90)90343-I
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ce2 Fe17 D4.7'
_chemical_formula_sum 'Ce2 D4.7 Fe17'
_chemical_name_systematic 'Cerium iron deuteride (2/17/4.7)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.482(1)
_cell_length_b 8.482(1)
_cell_length_c 12.395(2)
_cell_volume 772.3
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'D4.7 Ce2 Fe17'
_cod_database_code 1008459
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 6 c 0. 0. 0.328(2) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.095(1) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2840(5) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5010(9) -0.5010(9) 0.1549(7) 1. 0 d
D1 D0 9 e 0.5 0. 0. 0.900(16) 0 d
D2 D0 18 g 0.208(2) 0.6667 0.1667 0.334(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
D0 0.000
|
1008460.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008460
loop_
_publ_author_name
'Alonso, J A'
'Amador, J'
'Rasines, I'
'Soubeyroux, J L'
_publ_section_title
;
Er~2~BaNiO~5~: Structure refinement using neutron powder diffraction
data
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 249
_journal_page_last 251
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Er2 Ba (Ni O5)'
_chemical_formula_sum 'Ba Er2 Ni O5'
_chemical_name_systematic 'Dierbium barium catena-niccolate'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7541(1)
_cell_length_b 5.7442(1)
_cell_length_c 11.3019(2)
_cell_volume 243.7
_refine_ls_R_factor_all 0.075
_cod_database_code 1008460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0. 0.5 0. 1. 0 d
Er1 Er3+ 4 i 0. 0. 0.2028(2) 1. 0 d
Ni1 Ni2+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 l 0.5 0.2418(5) 0.1487(2) 1. 0 d
O2 O2- 2 a 0. 0. 0. 0.99(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Er3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1008461.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008461.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008461
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
Crystal structure of pentarubidium triphosphidogermanate
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 263
_journal_page_last 264
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Rb5 Ge P3'
_chemical_formula_sum 'Ge P3 Rb5'
_chemical_name_systematic 'Pentarubidium triphosphidogermanate'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 13.966(4)
_cell_length_b 5.582(2)
_cell_length_c 15.256(4)
_cell_volume 1189.3
_refine_ls_R_factor_all 0.059
_cod_database_code 1008461
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 0.56528(20) 0.25 0.44511(20) 1. 0 d
Rb2 Rb1+ 4 c 0.61524(20) 0.25 0.68291(20) 1. 0 d
Rb3 Rb1+ 4 c 0.85459(20) 0.25 0.54612(20) 1. 0 d
Rb4 Rb1+ 4 c 0.27831(20) 0.25 0.2138(2) 1. 0 d
Rb5 Rb1+ 4 c 0.05121(20) 0.25 0.34989(20) 1. 0 d
Ge1 Ge4+ 4 c 0.26209(20) 0.25 0.57328(10) 1. 0 d
P1 P3- 4 c 0.10345(40) 0.25 0.59495(40) 1. 0 d
P2 P3- 4 c 0.31405(50) 0.25 0.43337(40) 1. 0 d
P3 P3- 4 c 0.36685(40) 0.25 0.68798(40) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ge4+ 4.000
P3- -3.000
|
1008462.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 16:29:12 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008462.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008462
loop_
_publ_author_name
'Eisenmann, B.'
'Klein, J.'
'Somer, M.'
_publ_section_title
;
Crystal structure of decasodium di-\m-arsenidobis(diarsenidosilicate),
Na~10~Si~2~As~6~
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie
;
_journal_page_first 267
_journal_page_last 268
_journal_paper_doi 10.1524/zkri.1991.197.14.267
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Na10 Si2 As6'
_chemical_formula_sum 'As6 Na10 Si2'
_chemical_name_systematic
;
Decasodium di-\m-arsenido-bis(diarsenidosilicate)
;
_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.(0)
_cell_angle_beta 90.5(1)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 2
_cell_length_a 13.466(5)
_cell_length_b 7.529(4)
_cell_length_c 8.177(5)
_cell_volume 829.0
_refine_ls_R_factor_all 0.087
_cod_database_code 1008462
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
Si1 Si4+ 4 e 0.08404(20) 0.13985(50) 0.42797(40) 1. 0 d
As1 As3- 4 e 0.22363(10) 0.23354(20) 0.57967(20) 1. 0 d
As2 As3- 4 e 0.07961(10) 0.26064(20) 0.15957(20) 1. 0 d
As3 As3- 4 e 0.93378(10) 0.1824(2) 0.58552(20) 1. 0 d
Na1 Na1+ 4 e 0.74061(50) 0.15144(90) 0.42421(70) 1. 0 d
Na2 Na1+ 4 e 0.41886(50) 0.16464(90) 0.42139(80) 1. 0 d
Na3 Na1+ 4 e 0.08879(50) 0.0152(10) 0.82525(80) 1. 0 d
Na4 Na1+ 4 e 0.08406(60) 0.5310(11) 0.66517(90) 1. 0 d
Na5 Na1+ 4 e 0.25843(60) 0.9944(10) 0.18601(80) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
As3- -3.000
Na1+ 1.000
|
1008463.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 16:29:12 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008463
loop_
_publ_author_name
'Eisenmann, B.'
'Klein, J.'
'Somer, M.'
_publ_section_title
;
Crystal structure of decasodium di-\m-phosphidobis(diphosphidostannate(IV)),
Na~10~Sn~2~P~6~
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 3-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie
;
_journal_page_first 269
_journal_page_last 270
_journal_paper_doi 10.1524/zkri.1991.197.3-4.269
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Na10 Sn2 P6'
_chemical_formula_sum 'Na10 P6 Sn2'
_chemical_name_systematic
;
Decasodium di-\m-phosphido-bis(diphosphidostannate(IV))
;
_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.(0)
_cell_angle_beta 90.2(1)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 2
_cell_length_a 13.400(5)
_cell_length_b 7.456(4)
_cell_length_c 8.289(5)
_cell_volume 828.2
_refine_ls_R_factor_all 0.038
_cod_database_code 1008463
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
Sn1 Sn4+ 4 e 0.08851(3) 0.14629(10) 0.42654(4) 1. 0 d
P1 P3- 4 e 0.23455(10) 0.24354(20) 0.59429(20) 1. 0 d
P2 P3- 4 e 0.08186(10) 0.26603(20) 0.14394(20) 1. 0 d
P3 P3- 4 e 0.92928(10) 0.2002(2) 0.5913(2) 1. 0 d
Na1 Na1+ 4 e 0.74183(20) 0.14482(40) 0.42576(30) 1. 0 d
Na2 Na1+ 4 e 0.41789(20) 0.16306(40) 0.42071(30) 1. 0 d
Na3 Na1+ 4 e 0.08957(20) 0.01911(40) 0.83504(40) 1. 0 d
Na4 Na1+ 4 e 0.0877(3) 0.53685(50) 0.6767(4) 1. 0 d
Na5 Na1+ 4 e 0.26067(20) 0.99641(40) 0.1695(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
P3- -3.000
Na1+ 1.000
|
1008464.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008464
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
Crystal structure of pentarubidium triarsenidosilicate
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 273
_journal_page_last 274
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Rb5 Si As3'
_chemical_formula_sum 'As3 Rb5 Si'
_chemical_name_systematic 'Pentarubidium triarsenidosilicate'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 14.169(4)
_cell_length_b 5.671(2)
_cell_length_c 15.479(4)
_cell_volume 1243.8
_refine_ls_R_factor_all 0.0842
_cod_database_code 1008464
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 0.56732(20) 0.25 0.44475(20) 1. 0 d
Rb2 Rb1+ 4 c 0.61564(30) 0.25 0.68215(20) 1. 0 d
Rb3 Rb1+ 4 c 0.85379(20) 0.25 0.54491(20) 1. 0 d
Rb4 Rb1+ 4 c 0.28109(20) 0.25 0.21263(20) 1. 0 d
Rb5 Rb1+ 4 c 0.05577(30) 0.25 0.34929(30) 1. 0 d
Si1 Si4+ 4 c 1.25987(60) 0.25 0.57487(50) 1. 0 d
As1 As3- 4 c 0.10156(20) 0.25 0.5951(2) 1. 0 d
As2 As3- 4 c 0.31374(20) 0.25 0.43542(20) 1. 0 d
As3 As3- 4 c 0.36485(20) 0.25 0.68953(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Si4+ 4.000
As3- -3.000
|
1008465.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008465
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
Crystal structure of dipotassium catena-phosphidoaurate
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 277
_journal_page_last 278
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'K2 Au P'
_chemical_formula_sum 'Au K2 P'
_chemical_name_systematic 'Dipotassium catena-phosphidoaurate'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 9.787(4)
_cell_length_b 7.395(3)
_cell_length_c 6.168(2)
_cell_volume 446.4
_refine_ls_R_factor_all 0.03
_cod_database_code 1008465
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Au1 Au1+ 4 b 0. 0.5 0. 1. 0 d
P1 P3- 4 c 0. 0.25211(60) 0.25 1. 0 d
K1 K1+ 8 g 0.32785(30) 0.35486(40) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Au1+ 1.000
P3- -3.000
K1+ 1.000
|
1008466.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008466
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
Crystal structure of trisodium dipotassium triphosphidosilicate
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 275
_journal_page_last 276
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Na3 K2 Si P3'
_chemical_formula_sum 'K2 Na3 P3 Si'
_chemical_name_systematic 'Trisodium dipotassium triphosphidosilicate'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 14.580(4)
_cell_length_b 4.750(2)
_cell_length_c 13.020(4)
_cell_volume 901.7
_refine_ls_R_factor_all 0.084
_cod_database_code 1008466
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
Na1 Na1+ 4 c 0.55945(30) 0.25 0.4286(4) 1. 0 d
Na2 Na1+ 4 c 0.08416(40) 0.25 0.81602(40) 1. 0 d
Na3 Na1+ 4 c 0.25697(30) 0.25 0.23518(40) 1. 0 d
K1 K1+ 4 c 0.29839(20) 0.25 0.94014(20) 1. 0 d
K2 K1+ 4 c 0.51317(20) 0.25 0.13409(20) 1. 0 d
Si1 Si4+ 4 c 0.29584(20) 0.25 0.58433(20) 1. 0 d
P1 P3- 4 c 0.14749(20) 0.25 0.60077(20) 1. 0 d
P2 P3- 4 c 0.35939(20) 0.25 0.43257(20) 1. 0 d
P3 P3- 4 c 0.38483(20) 0.25 0.7180(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
K1+ 1.000
Si4+ 4.000
P3- -3.000
|
1008467.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008467
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Crystal structure of tetrasodium monopotassium triarsenidogermanate
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 279
_journal_page_last 280
_journal_volume 197
_journal_year 1991
_chemical_formula_structural 'Na4 K Ge As3'
_chemical_formula_sum 'As3 Ge K Na4'
_chemical_name_systematic 'Tetrasodium potassium triarsenidogermanate'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 15.161(4)
_cell_length_b 4.813(2)
_cell_length_c 13.168(4)
_cell_volume 960.9
_refine_ls_R_factor_all 0.056
_cod_database_code 1008467
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
Na1 Na1+ 4 c 0.56259(40) 0.25 0.42758(50) 1. 0 d
Na2 Na1+ 4 c 0.08151(40) 0.25 0.81112(50) 1. 0 d
Na3 Na1+ 4 c 0.25545(50) 0.25 0.23703(50) 1. 0 d
Na4 Na1+ 4 c 0.28882(40) 0.25 0.93931(50) 1. 0 d
K1 K1+ 4 c 0.51596(20) 0.25 0.12875(30) 1. 0 d
Ge1 Ge4+ 4 c 0.29408(10) 0.25 0.5845(1) 1. 0 d
As1 As3- 4 c 0.14053(10) 0.25 0.59227(10) 1. 0 d
As2 As3- 4 c 0.36491(10) 0.25 0.4258(1) 1. 0 d
As3 As3- 4 c 0.38283(10) 0.25 0.73054(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
K1+ 1.000
Ge4+ 4.000
As3- -3.000
|
1008468.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008468
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Zintl-Phasen mit Schichtanionen: Darstellung und Kristallstrukturender
isotypen Verbindungen SrSn~2~As~2~ und Sr~0.87~Ba~0.13~Sn~2~As~2~ sowie
eine Einkristallstrukturbestimmung von KSnSb
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 93
_journal_page_last 102
_journal_paper_doi 10.1002/zaac.19915980109
_journal_volume 598
_journal_year 1991
_chemical_formula_structural 'Sr Sn2 As2'
_chemical_formula_sum 'As2 Sn2 Sr'
_chemical_name_systematic 'Strontium ditin arsenide'
_space_group_IT_number 160
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_space_group_name_H-M 'R 3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.204(2)
_cell_length_b 4.204(2)
_cell_length_c 26.728(9)
_cell_volume 409.1
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'R 3 m H'
_cod_database_code 1008468
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
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sn1 0.0156(8) 0.0078(4) 0. 0.0156(8) 0. 0.0036(13)
Sn2 0.0087(8) 0.0044(4) 0. 0.0087(8) 0. 0.0261(27)
As1 0.0072(15) 0.0036(7) 0. 0.0072(15) 0. 0.0047(28)
As2 0.0166(15) 0.0083(7) 0. 0.0166(15) 0. 0.0143(59)
Sr1 0.0162(8) 0.0081(4) 0. 0.0162(8) 0. 0.0171(17)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 3 a 0. 0. 0. 1. 0 d
Sn2 Sn2+ 3 a 0. 0. 0.5831(1) 1. 0 d
As1 As3- 3 a 0. 0. 0.3848(3) 1. 0 d
As2 As3- 3 a 0. 0. 0.2000(4) 1. 0 d
Sr1 Sr2+ 3 a 0. 0. 0.7918(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
As3- -3.000
Sr2+ 2.000
|
1008469.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008469
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Zintl-Phasen mit Schichtanionen: Darstellung und Kristallstrukturender
isotypen Verbindungen SrSn~2~As~2~ und Sr~0.87~Ba~0.13~Sn~2~As~2~ sowie
eine Einkristallstrukturbestimmung von KSnSb
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 93
_journal_page_last 102
_journal_paper_doi 10.1002/zaac.19915980109
_journal_volume 598
_journal_year 1991
_chemical_formula_structural 'Sr0.87 Ba0.13 Sn2 As2'
_chemical_formula_sum 'As2 Ba0.13 Sn2 Sr0.87'
_chemical_name_systematic
;
Strontium barium tin arsenide (0.87/0.13/2/2)
;
_space_group_IT_number 160
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_space_group_name_H-M 'R 3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.227(2)
_cell_length_b 4.227(2)
_cell_length_c 26.878(9)
_cell_volume 415.9
_refine_ls_R_factor_all 0.031
_cod_original_sg_symbol_H-M 'R 3 m H'
_cod_original_formula_sum 'As2 Ba.13 Sn2 Sr.87'
_cod_database_code 1008469
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
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sn1 0.0104(8) 0.0052(4) 0. 0.0104(8) 0. 0.0114(21)
Sn2 0.0078(7) 0.0039(4) 0. 0.0078(7) 0. 0.0057(13)
As1 0.0060(12) 0.0030(6) 0. 0.0060(12) 0. 0.0115(50)
As2 0.0106(12) 0.0053(6) 0. 0.0106(12) 0. 0.0031(40)
Sr1 0.0075(7) 0.0037(3) 0. 0.0075(7) 0. 0.0096(11)
Ba1 0.0075(7) 0.0037(3) 0. 0.0075(7) 0. 0.0096(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 3 a 0. 0. 0. 1. 0 d
Sn2 Sn2+ 3 a 0. 0. 0.5838(2) 1. 0 d
As1 As3- 3 a 0. 0. 0.3850(5) 1. 0 d
As2 As3- 3 a 0. 0. 0.2013(4) 1. 0 d
Sr1 Sr2+ 3 a 0. 0. 0.7902(4) 0.87 0 d
Ba1 Ba2+ 3 a 0. 0. 0.7902(4) 0.13 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
As3- -3.000
Sr2+ 2.000
Ba2+ 2.000
|
1008470.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008470
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Zintl-Phasen mit Schichtanionen: Darstellung und Kristallstrukturender
isotypen Verbindungen SrSn~2~As~2~ und Sr~0.87~Ba~0.13~Sn~2~As~2~ sowie
eine Einkristallstrukturbestimmung von KSnSb
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 93
_journal_page_last 102
_journal_paper_doi 10.1002/zaac.19915980109
_journal_volume 598
_journal_year 1991
_chemical_formula_structural 'K Sn Sb'
_chemical_formula_sum 'K Sb Sn'
_chemical_name_systematic 'Potassium tin antimonide'
_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 4.350(2)
_cell_length_b 4.350(2)
_cell_length_c 13.141(5)
_cell_volume 215.3
_refine_ls_R_factor_all 0.034
_cod_database_code 1008470
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
K1 0.0310(26) 0.0155(13) 0. 0.0310(26) 0. 0.0211(37)
Sn1 0.0176(7) 0.0088(3) 0. 0.0176(7) 0. 0.0152(10)
Sb1 0.0159(6) 0.0079(3) 0. 0.0159(6) 0. 0.018(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 b 0.3333 0.6667 0.7018(9) 1. 0 d
Sn1 Sn2+ 2 a 0. 0. 0. 1. 0 d
Sb1 Sb3- 2 b 0.3333 0.6667 0.3923(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sn2+ 2.000
Sb3- -3.000
|
1008471.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008471
loop_
_publ_author_name
'Wolfers, P'
'Miraglia, S'
'Fruchart, D'
'Hirosawa, S'
'Sagawa, M'
'Bartolome, J'
'Pannetier, J'
_publ_section_title
;
Low temperature crystal and magnetic structures of Ho~2~ Fe~14~B
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 237
_journal_page_last 249
_journal_paper_doi 10.1016/0022-5088(90)90340-P
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ho2 Fe14 B'
_chemical_formula_sum 'B Fe14 Ho2'
_chemical_name_systematic 'Holmium iron boride (2/14/1)'
_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 4
_cell_length_a 8.755
_cell_length_b 8.755
_cell_length_c 11.99
_cell_volume 919.0
_refine_ls_R_factor_all 0.0379
_cod_database_code 1008471
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
Ho1 Ho0 4 f 0.1431(1) 0.1431(1) 0. 1. 0 d
Ho2 Ho0 4 g 0.731(2) 0.269(1) 0. 1. 0 d
Fe1 Fe0 8 i 0.011(1) 0.505(1) 0. 0.5 0 d
Fe2 Fe0 16 k 0.727(1) 0.0633(9) 0.3696(7) 1. 0 d
Fe3 Fe0 16 k 0.459(1) 0.147(1) 0.3254(9) 1. 0 d
Fe4 Fe0 8 j 0.185(2) 0.185(2) 0.257(3) 1. 0 d
Fe5 Fe0 8 j 0.399(1) 0.399(1) 0.302(1) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3852(1) 1. 0 d
B1 B0 4 f 0.376(3) 0.376(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Fe0 0.000
B0 0.000
|
1008472.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008472
loop_
_publ_author_name
'Wolfers, P'
'Miraglia, S'
'Fruchart, D'
'Hirosawa, S'
'Sagawa, M'
'Bartolome, J'
'Pannetier, J'
_publ_section_title
;
Low temperature crystal and magnetic structures of Ho~2~ Fe~14~B
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 237
_journal_page_last 249
_journal_paper_doi 10.1016/0022-5088(90)90340-P
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Ho2 Fe14 B'
_chemical_formula_sum 'B Fe14 Ho2'
_chemical_name_systematic 'Holmium iron boride (2/14/1)'
_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 4
_cell_length_a 8.77
_cell_length_b 8.77
_cell_length_c 12.016
_cell_volume 924.2
_refine_ls_R_factor_all 0.0601
_cod_database_code 1008472
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
Ho1 Ho0 4 f 0.14290(8) 0.14290(8) 0. 1. 0 d
Ho2 Ho0 4 g 0.7285(8) 0.2715(8) 0. 1. 0 d
Fe1 Fe0 8 i 0.005(1) 0.503(1) 0. 0.5 0 d
Fe2 Fe0 16 k 0.7245(5) 0.0719(5) 0.3712(3) 1. 0 d
Fe3 Fe0 16 k 0.4576(6) 0.1456(5) 0.3265(4) 1. 0 d
Fe4 Fe0 8 j 0.184(1) 0.184(1) 0.252(1) 1. 0 d
Fe5 Fe0 8 j 0.4032(5) 0.4032(5) 0.2991(5) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3850(1) 1. 0 d
B1 B0 4 f 0.370(1) 0.370(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Fe0 0.000
B0 0.000
|
1008473.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008473
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4989(1)
_cell_length_b 8.4989(1)
_cell_length_c 5.7973(1)
_cell_volume 418.7
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 1006028
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1008473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.0817(1) -0.0817(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0766(3) 1. 0 d
O1 O2- 16 g 0.5500(1) -0.1421(1) -0.0913(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008474.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008474
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4988(1)
_cell_length_b 8.4988(1)
_cell_length_c 5.7976(1)
_cell_volume 418.8
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 1006029
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1008474
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.0817(1) -0.0817(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0764(3) 1. 0 d
O1 O2- 16 g 0.5501(1) -0.1422(1) -0.0915(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008475.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008475
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4987(1)
_cell_length_b 8.4987(1)
_cell_length_c 5.7999(1)
_cell_volume 418.9
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 1006030
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1008475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.0818(1) -0.0818(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0765(3) 1. 0 d
O1 O2- 16 g 0.5500(1) -0.1421(1) -0.0911(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008476.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008476
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.5039(1)
_cell_length_b 8.5039(1)
_cell_length_c 5.8202(1)
_cell_volume 420.9
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 1006031
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1008476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.0814(1) -0.0814(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0770(3) 1. 0 d
O1 O2- 16 g 0.5498(1) -0.1424(1) -0.0914(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008477.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008477
loop_
_publ_author_name
'Cyrot, M'
'Lambert Andron, B'
'Soubeyroux, J L'
'Rey, M J'
'Dehauht, P'
'Cyrot Lackmann, F'
'Fourcaudot, G'
'Beille, J'
'Tholence, J L'
_publ_section_title
;
Properties of a new perovskite oxide Sr~2~VO~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 321
_journal_page_last 325
_journal_paper_doi 10.1016/S0022-4596(05)80090-8
_journal_volume 85
_journal_year 1990
_chemical_formula_structural 'Sr2 V O4'
_chemical_formula_sum 'O4 Sr2 V'
_chemical_name_systematic 'Distrontium vanadium(IV) oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8340(4)
_cell_length_b 3.8340(4)
_cell_length_c 12.5874(13)
_cell_volume 185.0
_refine_ls_R_factor_all 0.08
_cod_database_code 1008477
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0. 0.35438(25) 1. 0 d
V1 V4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.15778(28) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
V4+ 4.000
O2- -2.000
|
1008478.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008478
loop_
_publ_author_name
'Soubeyroux, J L'
'Devalette, M'
'Khachani, N'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique de la phase
Bi~12~(Bi~0.75~^V^V~0.05~^V^x~0.20~)O~ ~2~0~ de structure
sillenite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 59
_journal_page_last 63
_journal_paper_doi 10.1016/0022-4596(90)90113-C
_journal_volume 86
_journal_year 1990
_chemical_formula_structural 'Bi12 (Bi0.675 V0.045) O20'
_chemical_formula_sum 'Bi12.675 O20 V0.045'
_chemical_name_systematic
;
Bismuth bismuth(V) vanadium oxide (12/.7/.05/20)
;
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.265
_cell_length_b 10.265
_cell_length_c 10.265
_cell_volume 1081.6
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'Bi12.675 O20 V.045'
_cod_database_code 1008478
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
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
Bi1 Bi5+ 2 a 0. 0. 0. 0.675 0 d
V1 V5+ 2 a 0. 0. 0. 0.045 0 d
Bi2 Bi3+ 24 f 0.1766(1) 0.3205(2) 0.0096(4) 1. 0 d
O1 O2- 24 f 0.1347(3) 0.2502(5) 0.4797(7) 1. 0 d
O2 O2- 8 c 0.1888(7) 0.1888(7) 0.1888(7) 1. 0 d
O3 O2- 8 c 0.8876(9) 0.8876(9) 0.8876(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi5+ 5.000
V5+ 5.000
Bi3+ 3.000
O2- -2.000
|
1008479.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008479
loop_
_publ_author_name
'Nicolopoulos, S'
'Vincent, H'
'Anne, M'
'Joubert, J C'
_publ_section_title
;
Variation in crystal structure, ionic conductivity and magnetic
properties with the water uptake of a new hydrated sodium $-beta"
ferrite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 298
_journal_page_last 307
_journal_paper_doi 10.1016/0022-4596(90)90032-S
_journal_volume 87
_journal_year 1990
_chemical_formula_structural 'Fe9.96 Na1.61 Zn0.99 H0.53 O17 (H2 O)0.97'
_chemical_formula_sum 'Fe9.96 H2.47 Na1.61 O17.97 Zn0.99'
_chemical_name_systematic
;
Iron(III) sodium zinc hydrogen oxide hydrate (10/1.6/1/0.5/17/1)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.9401(1)
_cell_length_b 5.9401(1)
_cell_length_c 35.731(12)
_cell_volume 1091.9
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H2.47 Fe9.96 Na1.61 O17.97 Zn.99'
_cod_database_code 1008479
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Fe1 0.00446(9) 0.00231(14) 0.00031(12) 0.00446(9) -0.00031(12) 0.00607(19)
Fe2 0.00386(27) 0.00193(14) 0. 0.00386(27) 0. 0.00315(38)
Fe3 0.00431(28) 0.00216(14) 0. 0.00431(28) 0. 0.00257(35)
Fe4 0.00399(40) 0.00199(20) 0. 0.00399(40) 0. 0.00254(53)
O1 0.00923(66) 0.00477(87) -0.00038(63) 0.00923(66) 0.00038(63) 0.00387(105)
O2 0.00530(52) 0.00248(73) 0.00124(60) 0.00530(52) -0.00124(60) 0.00584(98)
O3 0.00063(131) 0.00032(65) 0. 0.00063(131) 0. 0.00791(206)
O4 0.00803(160) 0.00402(80) 0. 0.00803(160) 0. 0.00775(233)
Zn1 0.00386(27) 0.00193(14) 0. 0.00386(27) 0. 0.00315(38)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 18 h 0.16949(9) 0.83051(9) 0.93028(2) 0.999(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.35066(3) 0.495(3) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.44981(3) 0.990(6) 0 d
Fe4 Fe3+ 3 a 0. 0. 0. 0.996(12) 0 d
O1 O2- 18 h 0.15482(42) 0.84518(42) 0.03398(9) 0.984(12) 0 d
O2 O2- 18 h 0.16413(44) 0.83587(44) 0.23612(9) 0.984(11) 0 d
O3 O2- 6 c 0. 0. 0.29680(16) 0.990(18) 0 d
O4 O2- 6 c 0. 0. 0.09631(18) 0.990(18) 0 d
O5 O2- 18 h 0.02269(175) 0.97731(175) 0.49851(124) 0.237(9) 0 d
O6 O2- 9 d 0.5 0.5 0.5 0.160(2) 0 d
O7 O2- 18 h 0.7332(14) 0.2668(14) 0.16322(50) 0.050(6) 0 d
Na1 Na1+ 18 h 0.7538(29) 0.2462(29) 0.16740(54) 0.118(7) 0 d
Na2 Na1+ 6 c 0. 0. 0.17254(72) 0.450(18) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.35066(3) 0.495(3) 0 d
H1 H1+ 36 i -1. -1. -1. 0.206 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
Na1+ 1.000
Zn2+ 2.000
H1+ 1.000
|
1008480.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008480
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. V. Structure of cadmium
sodium cyclo-hexaphosphate tetradecahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 10
_journal_page_last 13
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Cd2 Na2 (P6 O18) (H2 O)14'
_chemical_formula_sum 'Cd2 H28 Na2 O32 P6'
_chemical_name_systematic
;
Dicadmium disodium cyclo-hexaphosphate 14-hydrate
;
_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 108.25(5)
_cell_angle_beta 110.06(5)
_cell_angle_gamma 79.77(5)
_cell_formula_units_Z 1
_cell_length_a 7.709(1)
_cell_length_b 11.028(6)
_cell_length_c 9.231(2)
_cell_volume 697.9
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'H28 Cd2 Na2 O32 P6'
_cod_database_code 1008480
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
Na1 Na1+ 1 g 0. 0.5 0.5 1. 0 d
Na2 Na1+ 2 i 0.59041(1) 0.39358(3) 0.63315(4) 0.5 0 d
Cd1 Cd2+ 2 i 0.59041(1) 0.39358(3) 0.63315(4) 0.5 0 d
Cd2 Cd2+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.84896(7) 0.80190(5) 0.14057(6) 1. 0 d
P2 P5+ 2 i 0.95844(8) 0.20697(5) 0.53099(6) 1. 0 d
P3 P5+ 2 i 0.70780(7) 0.07088(5) 0.23180(6) 1. 0 d
O1 O2- 2 i 0.2407(2) 0.3167(2) 0.8917(2) 1. 0 d
O2 O2- 2 i 0.0769(2) 0.1831(2) -0.0181(2) 1. 0 d
O3 O2- 2 i 0.3007(2) 0.0808(1) 0.8205(2) 1. 0 d
O4 O2- 2 i -0.0159(2) 0.1754(2) 0.6959(2) 1. 0 d
O5 O2- 2 i 0.1526(3) 0.6678(2) 0.4698(2) 1. 0 d
O6 O2- 2 i 0.1379(2) 0.1887(2) 0.4980(2) 1. 0 d
O7 O2- 2 i 0.8332(2) 0.0916(2) 0.4148(2) 1. 0 d
O8 O2- 2 i 0.1899(2) 0.8905(2) 0.8565(2) 1. 0 d
O9 O2- 2 i 0.5179(2) 0.1308(2) 0.2210(2) 1. 0 d
O10 O2- 2 i 0.6284(3) 0.3279(2) 0.0486(2) 1. 2 d
O11 O2- 2 i 0.5350(3) 0.1945(2) 0.6327(3) 1. 2 d
O12 O2- 2 i 0.2193(3) 0.5607(2) 0.1080(2) 1. 2 d
O13 O2- 2 i 0.6952(3) 0.5446(2) 0.3075(2) 1. 2 d
O14 O2- 2 i 0.7568(2) 0.9819(2) 0.7602(2) 1. 2 d
O15 O2- 2 i 0.4231(3) 0.3831(2) 0.3631(2) 1. 2 d
O16 O2- 2 i 0.9488(5) 0.5980(4) 0.7600(5) 0.5 2 d
O17 O2- 2 i 0.0721(5) 0.3402(3) 0.2854(4) 0.5 2 d
H1 H1+ 2 i 0.682(6) 0.263(4) 0.069(5) 1. 0 d
H2 H1+ 2 i 0.540(6) 0.319(4) 0.010(5) 1. 0 d
H3 H1+ 2 i 0.397(5) 0.860(4) 0.317(5) 1. 0 d
H4 H1+ 2 i 0.553(6) 0.822(4) 0.392(5) 1. 0 d
H5 H1+ 2 i 0.775(6) 0.514(4) 0.950(5) 1. 0 d
H6 H1+ 2 i 0.761(5) 0.399(4) 0.932(5) 1. 0 d
H7 H1+ 2 i 0.685(5) 0.483(4) 0.244(5) 1. 0 d
H8 H1+ 2 i 0.287(5) 0.400(4) 0.723(4) 1. 0 d
H9 H1+ 2 i 0.216(5) 0.071(4) 0.323(5) 1. 0 d
H10 H1+ 2 i 0.313(6) 0.053(4) 0.231(5) 1. 0 d
H11 H1+ 2 i 0.469(6) 0.308(4) 0.313(5) 1. 0 d
H12 H1+ 2 i 0.327(6) 0.374(4) 0.342(5) 1. 0 d
H13 H1+ 2 i 0.98(1) 0.531(8) 0.80(1) 0.5 0 d
H14 H1+ 2 i 0.958(6) 0.680(4) 0.825(5) 1. 0 d
H15 H1+ 2 i 0.91(1) 0.717(8) 0.677(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008481.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008481
loop_
_publ_author_name
'Decroux, M'
'Junod, A'
'Bezinge, A'
'Cattani, D'
'Cors, J'
'Jorda, L'
'Stettler, A'
'Francois, M'
'Yvon, K'
'Fischer, O'
'Muller, J'
_publ_section_title
;
Structure, Resistivity, Critical Field, Specific-Heat Jump at T~c~,
Meissner Effect, a.c. and d.c. Susceptibility of the High-Temperature
Superconductor La~2-x~ Sr~x~ Cu O~4~.
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1035
_journal_page_last 1040
_journal_paper_doi 10.1209/0295-5075/3/9/012
_journal_volume 3
_journal_year 1987
_chemical_formula_structural '(La1.85 Sr0.15) Cu O4'
_chemical_formula_sum 'Cu La1.85 O4 Sr0.15'
_chemical_name_systematic
;
Lanthanum strontium copper oxide (1.8/.2/1/4)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7793(6)
_cell_length_b 3.7793(6)
_cell_length_c 13.200(3)
_cell_volume 188.5
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'Cu La1.85 O4 Sr.15'
_cod_database_code 1008481
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0. 0. 0.3609(4) 0.925 0 d
Sr1 Sr2+ 4 e 0. 0. 0.3609(4) 0.075 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.184(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.150
O2- -2.000
|
1008482.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008482
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8128(1)
_cell_length_b 3.8806(2)
_cell_length_c 11.6303(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.071
_cod_duplicate_entry 1001452
_cod_database_code 1008482
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 1.7(4) 0. 0. 1.3(4) 0. 2.4(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1826(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3542(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3773(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3769(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.322
O2- -2.000
|
1008483.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008483
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8124(2)
_cell_length_b 3.8807(2)
_cell_length_c 11.6303(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.074
_cod_duplicate_entry 1001453
_cod_database_code 1008483
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 1.6(3) 0. 0. 1.5(3) 0. 3.1(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1830(3) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3543(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.1592(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3764(3) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(4) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.332
O2- -2.000
|
1008484.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008484
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8131(1)
_cell_length_b 3.8806(2)
_cell_length_c 11.6329(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.08
_cod_duplicate_entry 1001454
_cod_database_code 1008484
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 1.4(4) 0. 0. 1.0(4) 0. 2.1(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1827(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3547(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(5) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3771(5) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.331
O2- -2.000
|
1008485.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008485
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8141(1)
_cell_length_b 3.8812(2)
_cell_length_c 11.6395(5)
_cell_volume 172.3
_refine_ls_R_factor_all 0.08
_cod_duplicate_entry 1001455
_cod_database_code 1008485
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 2.0(4) 0. 0. 0.9(4) 0. 2.3
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
Ba1 Ba2+ 2 t 0.5 0.5 0.1827(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3545(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3775(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3770(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.331
O2- -2.000
|
1008486.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008486
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8164(2)
_cell_length_b 3.8824(2)
_cell_length_c 11.6546(5)
_cell_volume 172.7
_refine_ls_R_factor_all 0.069
_cod_duplicate_entry 1001456
_cod_database_code 1008486
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 2.5(3) 0. 0. 1.5(3) 0. 3.9(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3547(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.1587(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3768(3) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3776(3) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.321
O2- -2.000
|
1008487.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008487
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8206(1)
_cell_length_b 3.8851(1)
_cell_length_c 11.6757(4)
_cell_volume 173.3
_refine_ls_R_factor_all 0.071
_cod_duplicate_entry 1001457
_cod_database_code 1008487
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
O4 3.2(5) 0. 0. 0.6(4) 0. 3.5(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(4) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3549(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1581(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.333
O2- -2.000
|
1008488.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-22 09:45:56 +0200 (Fri, 22 Jan 2016) $
#$Revision: 174782 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008488
loop_
_publ_author_name
'Auffret, S.'
'Pierre, J.'
'Lambert, B.'
'Soubeyroux, J. L.'
'Chroboczek, J. A.'
_publ_section_title
;
Crystallographic and magnetic structures of Er~3~Si~5~
;
_journal_coden_ASTM PHYBE3
_journal_issue 3
_journal_name_full 'Physica B: Condensed Matter'
_journal_page_first 271
_journal_page_last 280
_journal_paper_doi 10.1016/0921-4526(90)90022-M
_journal_volume 162
_journal_year 1990
_chemical_formula_structural 'Er2 Si3.333'
_chemical_formula_sum 'Er2 Si3.333'
_chemical_name_systematic 'Erbium silicide (2/3.3)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.538(2)
_cell_length_b 3.793(2)
_cell_length_c 4.082(2)
_cell_volume 101.2
_refine_ls_R_factor_all 0.082
_cod_database_code 1008488
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Er1 Er0 1 c 0. 0. 0.5 1. 0 d
Er2 Er0 1 h 0.5 0.5 0.5 1. 0 d
Si1 Si0 2 k 0.897(2) 0.5 0. 1. 0 d
Si2 Si0 2 i 0.328(2) 0. 0. 0.667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Si0 0.000
|
1008489.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008489
loop_
_publ_author_name
'Cava, R. J.'
'Bordet, P.'
'Capponi, J. J.'
'Chaillout, C.'
'Chenavas, J.'
'Fournier, T.'
'Hewat, E. A.'
'Hodeau, J. L.'
'Levy, J. P.'
'Marezio, M.'
'Batlogg, B.'
'Rupp, Jr, L. W.'
_publ_section_title
;
Pb~3~Sr~3~Cu~3~O~8+\d~Cl: a new layered copper oxychloride
;
_journal_coden_ASTM PHYCE6
_journal_issue 1-2
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 67
_journal_page_last 74
_journal_paper_doi 10.1016/0921-4534(90)90487-Y
_journal_volume 167
_journal_year 1990
_chemical_formula_structural 'Pb3 Sr3 Cu Cu2 O8 Cl'
_chemical_formula_sum 'Cl Cu3 O8 Pb3 Sr3'
_chemical_name_systematic
;
Trilead tristrontium copper(I) dicopper octaoxide chloride
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.444(10)
_cell_length_b 5.495(10)
_cell_length_c 19.49(3)
_cell_volume 583.0
_refine_ls_R_factor_all 0.055
_cod_database_code 1008489
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0206(4) 0. 0. 0.0180(3) 0. 0.0141(5)
Sr1 0.0179(9) 0. 0. 0.0159(8) 0. 0.0230(13)
Pb2 0.0119(5) 0. 0. 0.0116(4) 0. 0.0273(8)
Sr2 0.0119(5) 0. 0. 0.0116(4) 0. 0.0273(8)
Cu1 0.0191(19) 0. 0. 0.0183(16) 0. 0.0067(22)
Cu2 0.0149(14) 0. 0. 0.0131(11) 0. 0.0167(17)
Cl1 0.0250(46) 0. 0. 0.0306(43) 0. 0.0777(93)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 k 0. 0. 0.40972(5) 1. 0 d
Sr1 Sr2+ 4 l 0.5 0. 0.27579(14) 1. 0 d
Pb2 Pb2+ 4 l 0.5 0. 0.09985(7) 0.5 0 d
Sr2 Sr2+ 4 l 0.5 0. 0.09985(7) 0.5 0 d
Cu1 Cu1+ 2 c 0.5 0. 0.5 1. 0 d
Cu2 Cu2+ 4 k 0. 0. 0.18304(15) 1. 0 d
O1 O2- 4 k 0. 0. 0.30277(88) 1. 0 d
O2 O2- 16 r 0.4288(34) 0.0743(30) 0.4126(15) 0.25 0 d
O3 O2- 8 m 0.25 0.25 0.17446(48) 1. 0 d
Cl1 Cl1- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Cu1+ 1.000
Cu2+ 2.000
O2- -2.000
Cl1- -1.000
|
1008490.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008490
loop_
_publ_author_name
'Renevier, H'
'Hodeau, J L'
'Fournier, T'
'Bordet, P'
'Marezio, M'
_publ_section_title
;
Gold effect on chemical bonding in YBa~2~(Cu~1-y~,Au~y~)4/3O~6+x~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 183
_journal_page_last 189
_journal_paper_doi 10.1016/0921-4534(90)90658-2
_journal_volume 172
_journal_year 1990
_chemical_formula_structural 'Y Ba2 (Cu0.967 Au0.033)3 O6.50'
_chemical_formula_sum 'Au0.099 Ba2 Cu2.901 O6.5 Y'
_chemical_name_systematic
;
Yttrium barium copper gold oxide (1/2/2.9/0.1/6.5)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.842(1)
_cell_length_b 3.878(1)
_cell_length_c 11.765(2)
_cell_volume 175.3
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Au.099 Ba2 Cu2.901 O6.5 Y'
_cod_database_code 1008490
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_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
Y1 0.0081(2) 0. 0. 0.0081(2) 0. 0.0083(3)
Ba1 0.0112(1) 0. 0. 0.0112(1) 0. 0.0107(1)
Cu1 0.0112(3) 0. 0. 0.0112(3) 0. 0.0048(3)
Au1 0.0112(3) 0. 0. 0.0112(3) 0. 0.0048(3)
Cu2 0.0069(2) 0. 0. 0.0069(2) 0. 0.0102(3)
O1 0.022(2) 0. 0. 0.022(2) 0. 0.010(2)
O2 0.011(2) 0. 0. 0.006(1) 0. 0.013(1)
O4 0.032(19) 0. 0. 0.036(20) 0. 0.009(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
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.19057(5) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.901(3) 0 d
Au1 Au3+ 1 a 0. 0. 0. 0.099(3) 0 d
Cu2 Cu2+ 2 q 0. 0. 0.35872(9) 1. 0 d
O1 O2- 2 q 0. 0. 0.1574(6) 1. 0 d
O2 O2- 2 r 0. 0.5 0.3785(3) 1. 0 d
O3 O2- 2 s -1. -1. -1. 1. 0 dum
O4 O2- 1 e 0. 0.5 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.966
Au3+ 3.000
O2- -2.000
|
1008491.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008491
loop_
_publ_author_name
'Pontonnier, L'
'Fruchart, D'
'Fournier, T'
'Vaillant, F'
_publ_section_title
;
Relationships between structural and electric properties of pure and
mixed protonic conductors
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 307
_journal_page_last 316
_journal_paper_doi 10.1016/0167-2738(90)90193-U
_journal_volume 37
_journal_year 1990
_chemical_formula_structural 'H Sb (Te O6) (H2 O)'
_chemical_formula_sum 'H3 O7 Sb Te'
_chemical_name_systematic 'Hydrogen antimony(V) tellurate hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.287
_cell_length_b 10.287
_cell_length_c 10.287
_cell_volume 1088.6
_refine_ls_R_factor_all 0.1
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008491
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
Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d
Te1 Te6+ 16 c 0. 0. 0. 0.5 0 d
O1 O2- 48 f 0.315(5) 0.125 0.125 1. 0 d
O2 O2- 32 e 0.346(1) 0.346(1) 0.346(1) 0.25 2 d
H1 H1+ 48 f 0.408(3) 0.125 0.125 0.1667 0 d
H2 H1+ 96 g 0.346(3) 0.346(3) 0.272(8) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Te6+ 6.000
O2- -2.000
H1+ 1.000
|
1008492.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008492
loop_
_publ_author_name
'Le Lirzin, A'
'Quiang, X'
'Darriet, J'
'Soubeyroux, J L'
'Kaiser, V'
'Pebler, J'
'Babel, D'
_publ_section_title
;
Structural and magnetic properties of 1D bimetallic chains in
Ba~2~CaCoFe~2~F~14~ and Ba~2~CaCoCr~2~F~14~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 791
_journal_page_last 803
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Ba2 Ca (Ca0.072 Co0.928) Fe2 F14'
_chemical_formula_sum 'Ba2 Ca1.072 Co0.928 F14 Fe2'
_chemical_name_systematic
;
Barium calcium cobalt iron(III) fluoride (2/1.1/0.9/2/14)
;
_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 91.27(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.773(4)
_cell_length_b 5.384(1)
_cell_length_c 14.929(2)
_cell_volume 1106.8
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'Ba2 Ca1.072 Co.928 F14 Fe2'
_cod_database_code 1008492
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 0.0098(1) 0.0015(1) -0.0003 0.0117(1) -0.0010(1) 0.0127(1)
Ca1 0.0131(3) 0. 0.0010(2) 0.0088(4) 0. 0.0081(3)
Ca2 0.0106(2) 0.0003(2) 0.0004(2) 0.0078(3) -0.0012(2) 0.0084(2)
Co1 0.0106(2) 0.0003(2) 0.0004(2) 0.0078(3) -0.0012(2) 0.0084(2)
Fe1 0.0093(2) -0.0002(1) -0.0004(1) 0.0072(2) 0.0003(1) 0.0088(2)
F1 0.0166(9) -0.0033(7) 0.0004(7) 0.014(1) 0.0004(7) 0.0117(8)
F2 0.0215(9) 0.0053(8) -0.0013(7) 0.0118(9) -0.0026(7) 0.0134(8)
F3 0.0178(9) 0.0017(8) 0.0027(8) 0.014(1) 0.0070(8) 0.0213(10)
F4 0.0185(9) -0.0013(8) 0.0027(7) 0.0139(10) -0.0057(8) 0.0153(9)
F5 0.0102(8) -0.0001(7) -0.0008(7) 0.0178(11) 0.0057(8) 0.0174(9)
F6 0.0116(8) -0.0013(8) -0.0059(8) 0.0194(11) -0.0002(10) 0.0311(11)
F7 0.0176(9) 0.0022(8) .0000(7) 0.0165(11) -0.0008(8) 0.0110(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
Ba1 Ba2+ 8 f 0.1920(1) 0.9526(1) 0.1196(1) 1. 0 d
Ca1 Ca2+ 4 e 0. 0.4394(2) 0.25 1. 0 d
Ca2 Ca2+ 4 b 0. 0.5 0. 0.072(8) 0 d
Co1 Co2+ 4 b 0. 0.5 0. 0.928(8) 0 d
Fe1 Fe3+ 8 f 0.3822(1) 0.4915(1) 0.1234(1) 1. 0 d
F1 F1- 8 f 0.1617(1) 0.2073(4) 0.2788(1) 1. 0 d
F2 F1- 8 f 0.4177(1) 0.3147(4) 0.0166(1) 1. 0 d
F3 F1- 8 f 0.3740(1) 0.2136(4) 0.2024(1) 1. 0 d
F4 F1- 8 f 0.3762(1) 0.2043(4) 0.5485(1) 1. 0 d
F5 F1- 8 f 0.5110(1) 0.4148(4) 0.6580(1) 1. 0 d
F6 F1- 8 f 0.2505(1) 0.4440(5) 0.0855(2) 1. 0 d
F7 F1- 8 f 0.4433(1) 0.0802(4) 0.3806(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Co2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1008493.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008493
loop_
_publ_author_name
'Le Lirzin, A'
'Quiang, X'
'Darriet, J'
'Soubeyroux, J L'
'Kaiser, V'
'Pebler, J'
'Babel, D'
_publ_section_title
;
Structural and magnetic properties of 1D bimetallic chains in
Ba~2~CaCoFe~2~F~14~ and Ba~2~CaCoCr~2~F~14~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 791
_journal_page_last 803
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Ba2 Ca (Ca0.170 Co0.830) Fe2 F14'
_chemical_formula_sum 'Ba2 Ca1.17 Co0.83 F14 Fe2'
_chemical_name_systematic
;
Barium calcium cobalt iron(III) fluoride (2/1.2/0.8/2/14)
;
_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 91.22(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.780(4)
_cell_length_b 5.395(1)
_cell_length_c 14.970(2)
_cell_volume 1112.7
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Ba2 Ca1.17 Co.83 F14 Fe2'
_cod_database_code 1008493
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 0.0096(1) 0.0016(1) -0.0002(1) 0.0131(1) -0.0010(1) 0.0134(1)
Ca1 0.0122(4) 0. 0.0012(3) 0.0102(4) 0. 0.0084(3)
Ca2 0.0095(3) 0.0003(2) 0.0004(2) 0.0089(3) -0.0020(2) 0.0091(3)
Co1 0.0095(3) 0.0003(2) 0.0004(2) 0.0089(3) -0.0020(2) 0.0091(3)
Fe1 0.0084(2) -0.0003(2) -0.0008(1) 0.0085(2) 0.0005(1) 0.0093(2)
F1 0.0154(10) -0.0021(9) 0.0030(8) 0.0164(10) 0.0007(8) 0.0125(9)
F2 0.0214(12) 0.0046(9) -0.0019(9) 0.0165(11) -0.0018(8) 0.0129(9)
F3 0.0178(11) 0.0036(9) 0.0030(9) 0.0144(10) 0.0079(9) 0.0219(11)
F4 0.0187(11) -0.0015(9) 0.0027(9) 0.0132(10) -0.0051(8) 0.0165(10)
F5 0.0097(9) 0.0012(9) -0.0005(8) 0.0199(11) 0.0074(9) 0.0177(10)
F6 0.0119(10) -0.0013(10) -0.0081(10) 0.0224(12) -0.0011(12) 0.0363(14)
F7 0.0178(11) 0.0031(9) 0.0009(8) 0.0208(12) -0.0028(8) 0.0127(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
Ba1 Ba2+ 8 f 0.1919(1) 0.9537(1) 0.1200(1) 1. 0 d
Ca1 Ca2+ 4 e 0. 0.4410(2) 0.25 1. 0 d
Ca2 Ca2+ 4 b 0. 0.5 0. 0.170(9) 0 d
Co1 Co2+ 4 b 0. 0.5 0. 0.830(9) 0 d
Fe1 Fe3+ 8 f 0.3817(1) 0.4930(1) 0.1235(1) 1. 0 d
F1 F1- 8 f 0.1614(2) 0.2088(4) 0.2786(1) 1. 0 d
F2 F1- 8 f 0.4167(2) 0.3169(4) 0.0167(1) 1. 0 d
F3 F1- 8 f 0.3743(2) 0.2155(5) 0.2024(2) 1. 0 d
F4 F1- 8 f 0.3751(2) 0.2044(4) 0.5484(1) 1. 0 d
F5 F1- 8 f 0.5104(2) 0.4113(4) 0.6579(2) 1. 0 d
F6 F1- 8 f 0.2497(2) 0.4438(5) 0.0856(2) 1. 0 d
F7 F1- 8 f 0.4430(2) 0.0841(5) 0.3800(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Co2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1008494.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008494
loop_
_publ_author_name
'Agron, P A'
'Ellison, R D'
'Levy, H A'
_publ_section_title
;
Structure of iron dirhenium tetradecacarbonyl,
(Re(CO)~5~Fe(CO)~4~Re(CO)~5~)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 913
_journal_page_last 916
_journal_volume 47
_journal_year 1991
_chemical_formula_structural '(Fe (C O)4 (Re (C O)5)2)'
_chemical_formula_sum 'C14 Fe O14 Re2'
_chemical_name_systematic Tetracarbonylbis(pentacarbonylrhenio)iron
_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 97.31(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.062(1)
_cell_length_b 14.679(1)
_cell_length_c 11.816(1)
_cell_volume 2075.1
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Fe O14 Re2'
_cod_database_code 1008494
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
Fe1 0.045(2) 0. 0.007(1) 0.068(2) 0. 0.042(2)
Re1 0.0427(4) 0. 0.0033(3) 0.0568(4) 0. 0.0325(3)
C1 0.05(1) 0. 0.026(9) 0.085(12) 0. 0.076(12)
C2 0.075(12) 0. 0.022(9) 0.077(12) 0. 0.069(11)
C3 0.060(7) -0.017(6) 0.009(5) 0.062(7) 0.001(5) 0.050(6)
C4 0.072(12) 0. 0.004(8) 0.069(10) 0. 0.051(9)
C5 0.079(8) -0.014(6) 0.013(6) 0.063(7) 0.009(6) 0.049(6)
O1 0.089(9) 0. 0.003(7) 0.179(15) 0. 0.052(7)
O2 0.157(15) 0. 0.041(10) 0.081(10) 0. 0.120(12)
O3 0.099(6) 0.006(5) 0.001(5) 0.098(7) 0.030(5) 0.074(6)
O4 0.059(8) 0. 0.018(7) 0.155(13) 0. 0.081(9)
O5 0.134(8) -0.024(6) -0.008(5) 0.084(6) -0.024(5) 0.069(5)
Fe2 0.037(1) 0. 0.005(1) 0.030(1) 0. 0.032(1)
Re2 0.0518(4) 0. 0.0029(3) 0.0329(3) 0. 0.0449(3)
C6 0.064(10) 0. -0.009(8) 0.054(9) 0. 0.057(9)
C7 0.051(9) 0. 0.015(7) 0.062(9) 0. 0.047(9)
C8 0.124(16) 0. -0.038(11) 0.059(11) 0. 0.064(11)
C9 0.068(7) 0.014(6) 0.015(6) 0.054(6) 0.011(5) 0.063(7)
C10 0.055(6) 0.007(5) 0.005(5) 0.043(15) -0.002(5) 0.066(7)
O6 0.062(7) 0. 0.031(6) 0.119(10) 0. 0.075(8)
O7 0.065(7) 0. -0.005(5) 0.102(9) 0. 0.042(6)
O8 0.184(15) 0. 0.011(11) 0.028(6) 0. 0.151(13)
O9 0.059(5) 0.024(5) -0.011(5) 0.102(7) -0.024(5) 0.100(6)
O10 0.106(7) 0.006(5) 0.025(5) 0.114(7) -0.005(4) 0.043(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
Re1 Re0 4 i 0.22216(5) 0. 0.93596(4) 1. 0 d
C1 C2+ 4 i 0.0549(13) 0. 0.1446(15) 1. 0 d
C2 C2+ 4 g 0. 0.1215(13) 0. 1. 0 d
C3 C2+ 8 j 0.1703(8) 0.0954(7) 0.8228(9) 1. 0 d
C4 C2+ 4 i 0.3680(14) 0. 0.8968(12) 1. 0 d
C5 C2+ 8 j 0.2584(9) 0.0974(8) 0.0517(8) 1. 0 d
O1 O2- 4 i 0.0904(11) 0. 0.2393(10) 1. 0 d
O2 O2- 4 g 0. 0.2003(9) 0. 1. 0 d
O3 O2- 8 j 0.1417(7) 0.1506(6) 0.7573(7) 1. 0 d
O4 O2- 4 i 0.4593(10) 0. 0.8709(10) 1. 0 d
O5 O2- 8 j 0.2815(8) 0.1567(6) 0.1141(7) 1. 0 d
Fe2 Fe0 2 d 0. 0.5 0.5 1. 0 d
Re2 Re0 4 h 0. 0.3058(4) 0.5 1. 0 d
C6 C2+ 4 i 0.1216(3) 0.5 0.4358(12) 1. 0 d
C7 C2+ 4 i 0.0817(12) 0.5 0.6353(12) 1. 0 d
C8 C2+ 4 h 0. 0.1742(11) 0.5 1. 0 d
C9 C2+ 8 j 0.1590(9) 0.3158(7) 0.5674(9) 1. 0 d
C10 C2+ 8 j 0.0460(8) 0.3080(6) 0.3440(8) 1. 0 d
O6 O2- 4 i 0.2075(9) 0.5 0.3915(10) 1. 0 d
O7 O2- 4 i 0.1392(8) 0.5 0.7229(8) 1. 0 d
O8 O2- 4 h 0. 0.0969(7) 0.5 1. 0 d
O9 O2- 8 j 0.2491(6) 0.3227(6) 0.6092(7) 1. 0 d
O10 O2- 8 j 0.0719(7) 0.3100(6) 0.2529(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Re0 0.000
C2+ 2.000
O2- -2.000
|
1008495.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008495
loop_
_publ_author_name
'Marcos, M D'
'Ibanez, R'
'Amoros, P'
'Le Bail, A'
_publ_section_title
;
Layer structure of (CoCl(H~2~PO~2~)) . H~2~O
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1152
_journal_page_last 1155
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Co (H2 P O2) Cl (H2 O)'
_chemical_formula_sum 'Cl Co H4 O3 P'
_chemical_name_systematic 'Cobalt phosphinate chloride hydrate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.416(4)
_cell_length_b 13.082(7)
_cell_length_c 9.483(5)
_cell_volume 920.0
_refine_ls_R_factor_all 0.025
_cod_duplicate_entry 1000099
_cod_original_formula_sum 'H4 Cl Co O3 P'
_cod_database_code 1008495
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
Co1 0.0127(1) -0.0011(1) -0.0010(1) 0.0198(1) 0.0003(1) 0.0130(1)
P1 0.0138(1) -0.0004(1) 0.0005(1) 0.0158(2) .0000(1) 0.0151(1)
Cl1 0.0169(1) 0.0009(1) 0.0028(1) 0.0205(2) 0.0002(1) 0.0186(1)
O1 0.0133(4) 0.0018(3) 0.0003(3) 0.0214(5) -0.0016(3) 0.0152(4)
O2 0.0181(5) -0.0023(4) -0.0020(4) 0.0302(6) 0.0028(4) 0.0192(4)
O3 0.0151(4) -0.0051(4) 0.0024(3) 0.0260(6) -0.0005(4) 0.0184(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
Co1 Co2+ 8 c 0.11761(3) 0.50057(2) 0.14499(2) 1. 0 d
P1 P1+ 8 c 0.22495(5) 0.15392(3) 0.38784(4) 1. 0 d
Cl1 Cl1- 8 c 0.87924(5) 0.39750(3) 0.26525(4) 1. 0 d
O1 O2- 8 c 0.0858(2) 0.0871(1) 0.4626(1) 1. 0 d
O2 O2- 8 c 0.6960(2) 0.0943(1) 0.4568(1) 1. 0 d
O3 O2- 8 c 0.3775(2) 0.0965(1) 0.3168(1) 1. 0 d
H1 H1+ 8 c 0.285(4) 0.211(2) 0.478(3) 1. 0 d
H2 H1+ 8 c 0.137(4) 0.212(2) 0.306(3) 1. 0 d
H3 H1+ 8 c 0.577(5) 0.089(2) 0.432(4) 1. 0 d
H4 H1+ 8 c 0.699(5) 0.098(2) 0.551(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P1+ 1.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1008496.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008496
loop_
_publ_author_name
'Bagieu-Bacher, M'
'Averbuch-Pouchot, M T'
'Rzaigui, M'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates.XVII.Structure of chromium
cyclo-hexaphosphate henicosahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1364
_journal_page_last 1366
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Cr2 (P6 O18) (H2 O)21'
_chemical_formula_sum 'Cr2 H42 O39 P6'
_chemical_name_systematic 'Dichromium cyclo-hexaphosphate 21-water'
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.052(10)
_cell_length_b 19.052(10)
_cell_length_c 19.052(10)
_cell_volume 6915.5
_refine_ls_R_factor_all 0.053
_cod_original_formula_sum 'H42 Cr2 O39 P6'
_cod_database_code 1008496
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-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
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 2 a 0. 0. 0. 1. 0 d
Cr2 Cr3+ 6 b 0. 0.5 0.5 1. 0 d
Cr3 Cr3+ 8 e 0.19291(4) 0.19291(4) 0.19291(4) 1. 0 d
P1 P5+ 24 i 0.81004(9) 0.26868(8) 0.06546(8) 1. 0 d
P2 P5+ 24 i 0.44922(8) 0.37318(8) 0.25257(8) 1. 0 d
O1 O2- 24 i 0.2916(3) 0.3845(2) 0.1750(2) 1. 0 d
O2 O2- 24 i 0.2116(3) 0.3185(4) 0.5084(3) 1. 0 d
O3 O2- 24 i 0.4263(3) 0.2925(3) 0.2539(3) 1. 0 d
O4 O2- 24 i 0.2729(3) 0.3780(3) 0.4105(3) 1. 0 d
O5 O2- 24 i -0.0004(3) 0.1906(2) 0.1106(2) 1. 0 d
O6 O2- 24 i 0.6786(3) 0.1124(3) 0.0307(3) 1. 0 d
O7 O2- 12 j 0.8976(9) 0. 0. 0.366 2 d
O8 O2- 24 i 0.084(1) 0.028(1) 0.049(1) 0.163 2 d
O9 O2- 24 i 0.054(1) 0.088(1) -0.032(1) 0.154 2 d
O10 O2- 12 j 0.3960(3) 0. 0. 1. 2 d
O11 O2- 12 h 0.3976(3) 0. 0.5 1. 2 d
O12 O2- 12 g 0.1045(4) 0.5 0. 1. 2 d
O13 O2- 24 i 0.7268(2) 0.3666(2) 0.3830(2) 1. 2 d
O14 O2- 24 i 0.2499(2) 0.1596(2) 0.2724(2) 1. 2 d
O15 O2- 24 i 0.1925(3) 0.0815(3) 0.3745(3) 1. 2 d
O16 O2- 24 i 0.1768(4) 0.4123(3) 0.0776(4) 1. 2 d
O17 O2- 24 i 0.8342(4) 0.1108(4) 0.4521(4) 1. 2 d
H1 H1+ 24 i 0.485(5) 0.457(4) 0.129(4) 1. 0 d
H2 H1+ 24 i 0.959(5) 0.473(5) 0.132(5) 1. 0 d
H3 H1+ 24 i 0.125(5) 0.482(5) 0.132(5) 1. 0 d
H4 H1+ 24 i 0.613(5) 0.286(5) 0.410(5) 1. 0 d
H5 H1+ 24 i 0.234(5) 0.080(5) 0.144(5) 1. 0 d
H6 H1+ 24 i 0.806(5) 0.363(5) 0.271(5) 1. 0 d
H7 H1+ 24 i 0.784(4) 0.224(4) 0.346(4) 1. 0 d
H8 H1+ 24 i 0.664(5) 0.141(5) 0.457(5) 1. 0 d
H9 H1+ 24 i 0.395(5) 0.163(5) 0.108(5) 1. 0 d
H10 H1+ 24 i 0.683(5) 0.475(5) 0.110(5) 1. 0 d
H11 H1+ 24 i 0.721(5) 0.413(5) 0.081(6) 1. 0 d
H12 H1+ 24 i -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008497.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008497
loop_
_publ_author_name
'Meisel, M'
'Wolf, G U'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of ammonium trithio-cyclo-triphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1368
_journal_page_last 1370
_journal_volume 47
_journal_year 1991
_chemical_formula_structural '(N H4)3 (P3 O6 S3)'
_chemical_formula_sum 'H12 N3 O6 P3 S3'
_chemical_name_systematic 'Ammonium cyclo-trithiohexaoxotriphosphate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.450(8)
_cell_length_b 12.755(8)
_cell_length_c 8.154(6)
_cell_volume 1294.9
_refine_ls_R_factor_all 0.041
_cod_database_code 1008497
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
P1 P5+ 8 d 0.88066(8) 0.13484(8) 0.1602(1) 1. 0 d
P2 P5+ 4 c 0.0267(1) 0.25 -0.0660(2) 1. 0 d
S1 S2- 8 d 0.92977(9) 0.03778(9) 0.3279(1) 1. 0 d
S2 S2- 4 c 0.1772(2) 0.25 -0.0104(4) 1. 0 d
O1 O2- 4 c 0.8770(3) 0.25 0.2415(5) 1. 0 d
O2 O2- 8 d 0.7783(2) 0.1118(2) 0.0736(4) 1. 0 d
O3 O2- 8 d 0.9722(3) 0.1514(2) 0.0240(4) 1. 0 d
O4 O2- 4 c 0.9882(4) 0.25 0.7633(5) 1. 0 d
N1 N3- 4 c 0.4060(5) 0.75 0.9680(7) 1. 0 d
N2 N3- 8 d 0.3198(3) 0.4308(4) 0.7753(5) 1. 0 d
H1 H1+ 4 c 0.433(8) 0.75 0.08(1) 1. 0 d
H2 H1+ 4 c 0.142(7) 0.25 0.46(1) 1. 0 d
H3 H1+ 8 d 0.075(4) 0.196(4) 0.422(7) 1. 0 d
H4 H1+ 8 d 0.300(4) 0.436(4) 0.685(6) 1. 0 d
H5 H1+ 8 d 0.228(7) 0.620(7) 0.349(9) 1. 0 d
H6 H1+ 8 d 0.123(5) 0.914(5) 0.278(7) 1. 0 d
H7 H1+ 8 d 0.296(6) 0.500(7) 0.822(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
S2- -2.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008498.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008498
loop_
_publ_author_name
'Hodeau, J L'
'Tu, H Y'
'Bordet, P'
'Fournier, T'
'Strobel, P'
'Marezio, M'
'Chandrashekhar, G V'
_publ_section_title 'Structure and twinning of Sr~3~CuPtO~6~'
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 1
_journal_page_last 11
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Sr3 Cu Pt O6'
_chemical_formula_sum 'Cu O6 Pt Sr3'
_chemical_name_systematic 'Tristrontium copper platinum(IV) oxide'
_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 91.95(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.317(4)
_cell_length_b 9.720(4)
_cell_length_c 6.685(3)
_cell_volume 605.1
_refine_ls_R_factor_all 0.048
_cod_database_code 1008498
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
Pt1 Pt4+ 4 d 0.25 0.25 0.5 1. 0 d
Cu1 Cu2+ 4 e 0. 0.2987(4) 0.25 1. 0 d
Sr1 Sr2+ 4 e 0. 0.8968(2) 0.25 1. 0 d
Sr2 Sr2+ 8 f 0.3145(2) 0.0727(2) 0.1211(2) 1. 0 d
O1 O2- 8 f 0.288(1) 0.815(1) 0.285(2) 1. 0 d
O2 O2- 8 f 0.058(1) 0.341(1) 0.537(2) 1. 0 d
O3 O2- 8 f 0.141(1) 0.073(1) 0.427(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt4+ 4.000
Cu2+ 2.000
Sr2+ 2.000
O2- -2.000
|
1008499.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008499
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.384'
_chemical_formula_sum 'C1.5 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.4)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.203(1)
_cell_length_b 10.203(1)
_cell_length_c 6.611(1)
_cell_measurement_temperature 300
_cell_volume 688.2
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008499
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1276(2) 0.0456(2) 0.1905(3) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.692 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008500.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008500
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.784'
_chemical_formula_sum 'C2 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.8)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.249(1)
_cell_length_b 10.249(1)
_cell_length_c 6.649
_cell_measurement_temperature 300
_cell_volume 698.4
_refine_ls_R_factor_all 0.007
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1283(2) 0.0463(2) 0.1935(3) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.892 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008501.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008501
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.288'
_chemical_formula_sum 'C1.35 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.3)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.191(1)
_cell_length_b 10.191(1)
_cell_length_c 6.609(1)
_cell_measurement_temperature 300
_cell_volume 686.4
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008501
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1263(2) 0.0460(1) 0.1911(1) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.644 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008502.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008502
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.256'
_chemical_formula_sum 'C1.5 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.3)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.190(1)
_cell_length_b 10.190(1)
_cell_length_c 6.592(1)
_cell_measurement_temperature 2
_cell_volume 684.5
_refine_ls_R_factor_all 0.012
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1274(3) 0.0460(3) 0.1924(6) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.628 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008503.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008503
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.768'
_chemical_formula_sum 'C2 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.8)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.262(1)
_cell_length_b 10.262(1)
_cell_length_c 6.656(1)
_cell_measurement_temperature 2
_cell_volume 700.9
_refine_ls_R_factor_all 0.01
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1284(2) 0.0464(2) 0.1935(4) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.884 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008504.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008504
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Magnetic characterization and structural study of new ternary carbides:
ThFe~11~C~x~(1.5<= x<= 2)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 6367
_journal_page_last 6374
_journal_paper_doi 10.1088/0953-8984/4/30/003
_journal_volume 4
_journal_year 1992
_chemical_formula_structural 'Th Fe11 C1.336'
_chemical_formula_sum 'C1.35 Fe11 Th'
_chemical_name_systematic 'Thorium iron carbide (1/11/1.3)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.174(1)
_cell_length_b 10.174(1)
_cell_length_c 6.581(1)
_cell_measurement_temperature 2
_cell_volume 681.2
_refine_ls_R_factor_all 0.014
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Fe11 Th'
_cod_database_code 1008504
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 4 a 0. 0.75 0.125 1. 0 d
Fe1 Fe0 4 b 0. 0.25 0.375 1. 0 d
Fe2 Fe0 8 d 0. 0. 0.5 1. 0 d
Fe3 Fe0 32 i 0.1269(1) 0.0411(1) 0.1946(2) 1. 0 d
C1 C0 8 c 0. 0. 0. 0.668 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008505.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008505
loop_
_publ_author_name
'Muller, J'
'Collomb, A'
'Fournier, T'
'Harrowfield, I'
'Samaras, D'
_publ_section_title
;
Composition and structure of some (Ba~1-p~Sr~p~)Zn Fe~6~O~11~Y-type
hexagonal ferrites
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 305
_journal_page_last 313
_journal_paper_doi 10.1016/0304-8853(91)90143-X
_journal_volume 102
_journal_year 1991
_chemical_formula_structural 'Ba.99 Zn.94 Fe6.02 O11'
_chemical_formula_sum 'Ba0.99 Fe6.02 O11 Zn0.94'
_chemical_name_systematic
;
Barium zinc iron(III) oxide (.99/.94/6.02/11)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.8723(1)
_cell_length_b 5.8723(1)
_cell_length_c 43.556(2)
_cell_volume 1300.8
_refine_ls_R_factor_all 0.017
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.99 Fe6.02 O11 Zn.94'
_cod_database_code 1008505
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29993(1) 0.99(1) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37610(1) 0.25(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37610(1) 0.73(1) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15219(1) 0.69(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15219(1) 0.29(1) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06530(1) 1. 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 1. 0 d
Fe5 Fe3+ 18 h 0.50331(3) 0.49669(3) 0.10970(1) 1. 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.41942(6) 1. 0 d
O2 O2- 6 c 0. 0. 0.19756(7) 1. 0 d
O3 O2- 18 h 0.15687(21) -0.15687(21) 0.02896(4) 1. 0 d
O4 O2- 18 h 0.82959(16) 0.17041(16) 0.08490(3) 1. 0 d
O5 O2- 18 h 0.17988(20) -0.17988(20) 0.13777(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008506.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008506
loop_
_publ_author_name
'Muller, J'
'Collomb, A'
'Fournier, T'
'Harrowfield, I'
'Samaras, D'
_publ_section_title
;
Composition and structure of some (Ba~1-p~Sr~p~)Zn Fe~6~O~11~Y-type
hexagonal ferrites
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 305
_journal_page_last 313
_journal_paper_doi 10.1016/0304-8853(91)90143-X
_journal_volume 102
_journal_year 1991
_chemical_formula_structural '(Ba.7 Sr.27) Zn.83 Fe6.16 O11'
_chemical_formula_sum 'Ba0.7 Fe6.16 O11 Sr0.27 Zn0.83'
_chemical_name_systematic
;
Barium strontium zinc iron(III) oxide (.7/.27/.83/6.16/11)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.8656(1)
_cell_length_b 5.8656(1)
_cell_length_c 43.503(2)
_cell_volume 1296.2
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.7 Fe6.16 O11 Sr.27 Zn.83'
_cod_database_code 1008506
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29954(1) 0.70(1) 0 d
Sr1 Sr2+ 6 c 0. 0. 0.29954(1) 0.27(1) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37582(1) 0.15(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37582(1) 0.84(1) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15225(1) 0.68(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15225(1) 0.32(1) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06516(1) 1. 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 1. 0 d
Fe5 Fe3+ 18 h 0.50329(3) 0.49671(3) 0.10962(1) 1. 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.41918(6) 1. 0 d
O2 O2- 6 c 0. 0. 0.19749(7) 1. 0 d
O3 O2- 18 h 0.15701(24) -0.15701(24) 0.02906(4) 1. 0 d
O4 O2- 18 h 0.82947(20) 0.17053(20) 0.08463(4) 1. 0 d
O5 O2- 18 h 0.17946(20) -0.17946(20) 0.13765(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Zn2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008507.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008507
loop_
_publ_author_name
'Muller, J'
'Collomb, A'
'Fournier, T'
'Harrowfield, I'
'Samaras, D'
_publ_section_title
;
Composition and structure of some (Ba~1-p~Sr~p~)Zn Fe~6~O~11~Y-type
hexagonal ferrites
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 305
_journal_page_last 313
_journal_paper_doi 10.1016/0304-8853(91)90143-X
_journal_volume 102
_journal_year 1991
_chemical_formula_structural '(Ba.49 Sr.47) Zn.84 Fe6.13 O11'
_chemical_formula_sum 'Ba0.49 Fe6.13 O11 Sr0.47 Zn0.84'
_chemical_name_systematic
;
Barium strontium zinc iron(III) oxide (.49/.47/.84/6.13/11)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.8629(1)
_cell_length_b 5.8629(1)
_cell_length_c 43.464(2)
_cell_volume 1293.9
_refine_ls_R_factor_all 0.023
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.49 Fe6.13 O11 Sr.47 Zn.84'
_cod_database_code 1008507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29905(1) 0.49(1) 0 d
Sr1 Sr2+ 6 c 0. 0. 0.29905(1) 0.47(1) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37553(2) 0.15(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37553(2) 0.83(1) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15229(1) 0.69(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15229(1) 0.30(1) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06501(2) 1. 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 1. 0 d
Fe5 Fe3+ 18 h 0.50320(5) 0.49680(5) 0.10953(1) 1. 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.41912(8) 1. 0 d
O2 O2- 6 c 0. 0. 0.19768(9) 1. 0 d
O3 O2- 18 h 0.15684(30) -0.15684(30) 0.02905(5) 1. 0 d
O4 O2- 18 h 0.82930(24) 0.17070(24) 0.08449(4) 1. 0 d
O5 O2- 18 h 0.17977(23) -0.17977(23) 0.13766(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Zn2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008508.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008508
loop_
_publ_author_name
'Muller, J'
'Collomb, A'
'Fournier, T'
'Harrowfield, I'
'Samaras, D'
_publ_section_title
;
Composition and structure of some (Ba~1-p~Sr~p~)Zn Fe~6~O~11~Y-type
hexagonal ferrites
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 305
_journal_page_last 313
_journal_paper_doi 10.1016/0304-8853(91)90143-X
_journal_volume 102
_journal_year 1991
_chemical_formula_structural '(Ba.28 Sr.67) Zn.88 Fe6.07 O11'
_chemical_formula_sum 'Ba0.28 Fe6.07 O11 Sr0.67 Zn0.88'
_chemical_name_systematic
;
Barium strontium zinc iron(III) oxide (.28/.67/.88/6.07/11)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.8585(1)
_cell_length_b 5.8585(1)
_cell_length_c 43.412(3)
_cell_volume 1290.4
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.28 Fe6.07 O11 Sr.67 Zn.88'
_cod_database_code 1008508
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0146(2) 0.0073(1) 0. 0.0146(2) 0. 0.0178(4)
Sr1 0.0146(2) 0.0073(1) 0. 0.0146(2) 0. 0.0178(4)
Zn1 0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0093(3)
Fe1 0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0093(3)
Zn2 0.0070(3) 0.0035(2) 0. 0.0070(3) 0. 0.0092(3)
Fe2 0.0070(3) 0.0035(2) 0. 0.0070(3) 0. 0.0092(3)
Fe3 0.0083(2) 0.0041(1) 0. 0.0083(2) 0. 0.0088(4)
Fe4 0.0070(3) 0.0035(2) 0. 0.0070(3) 0. 0.0081(5)
Fe5 0.0071(2) 0.0042(2) .0000(1) 0.0071(2) .0000(1) 0.0091(2)
Fe6 0.0089(3) 0.0044(2) 0. 0.0089(3) 0. 0.0080(5)
O1 0.0073(10) 0.0037(5) 0. 0.0073(10) 0. 0.0080(16)
O2 0.0057(10) 0.0028(5) 0. 0.0057(10) 0. 0.0118(16)
O3 0.0195(10) 0.0122(11) -0.0032(4) 0.0195(10) 0.0032(4) 0.0173(10)
O4 0.0084(6) 0.0037(8) 0.0010(4) 0.0084(6) -0.0010(4) 0.0112(9)
O5 0.0092(7) 0.0049(7) 0.0001(3) 0.0092(7) -0.0001(3) 0.0103(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
Ba1 Ba2+ 6 c 0. 0. 0.29828(1) 0.28(1) 0 d
Sr1 Sr2+ 6 c 0. 0. 0.29828(1) 0.67(1) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37527(2) 0.16(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37527(2) 0.82(1) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15231(1) 0.72(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15231(1) 0.25(1) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06494(2) 1. 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 1. 0 d
Fe5 Fe3+ 18 h 0.50309(5) 0.49691(5) 0.10945(1) 1. 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.41882(8) 1. 0 d
O2 O2- 6 c 0. 0. 0.19759(9) 1. 0 d
O3 O2- 18 h 0.15605(32) -0.15605(32) 0.02911(6) 1. 0 d
O4 O2- 18 h 0.82901(25) 0.17099(25) 0.08422(5) 1. 0 d
O5 O2- 18 h 0.18006(24) -0.18006(24) 0.13757(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Zn2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008509.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008509
loop_
_publ_author_name
'Fanjat, N'
'Soubeyroux, J L'
_publ_section_title
;
Powder neutron diffraction study of Fe~2~Na~3~(P O~4~)~3~ in the low
temperature phase
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 933
_journal_page_last 934
_journal_volume 104
_journal_year 1992
_chemical_formula_structural 'Fe2 Na3 (P O4)3'
_chemical_formula_sum 'Fe2 Na3 O12 P3'
_chemical_name_systematic 'Diiron(III) trisodium tris(phosphate)'
_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 125.1(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.07(7)
_cell_length_b 8.740(5)
_cell_length_c 8.724(9)
_cell_volume 940.1
_refine_ls_R_factor_all 0.0176
_cod_database_code 1008509
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
Fe1 Fe3+ 8 f 0.109(8) 0.235(1) 0.059(1) 1. 0 d
O1 O2- 8 f 0.145(8) 0.43 0.224(7) 1. 0 d
O2 O2- 8 f 0.416(2) 0.461(3) 0.059(3) 1. 0 d
O3 O2- 8 f 0.258(3) 0.171(2) 0.243(5) 1. 0 d
O4 O2- 8 f 0.328(1) 0.144(4) 0.070(2) 1. 0 d
O5 O2- 8 f 0.472(9) 0.151(8) 0.436(3) 1. 0 d
O6 O2- 8 f 0.074(4) 0.140(8) 0.243(5) 1. 0 d
P1 P5+ 8 f 0.358 0.107(8) 0.270(8) 1. 0 d
P2 P5+ 4 e 0. 0.033(2) 0.25 1. 0 d
Na1 Na1+ 4 d 0.25 0.25 0.5 1. 0 d
Na2 Na1+ 8 f 0.331(4) 0.368(9) 0.282(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
P5+ 5.000
Na1+ 1.000
|
1008510.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008510
loop_
_publ_author_name
'Alami, M'
'Brochu, R'
'Soubeyroux, J L'
'Gravereau, P'
'Le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
Structure and thermal expansion of LiGe~2~(PO~4~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 185
_journal_page_last 193
_journal_paper_doi 10.1016/0022-4596(91)90134-4
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Li Ge2 (P O4)3'
_chemical_formula_sum 'Ge2 Li O12 P3'
_chemical_name_systematic 'Lithium germanium tris(phosphate)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.275(5)
_cell_length_b 8.275(5)
_cell_length_c 20.47(3)
_cell_volume 1213.9
_exptl_crystal_density_meas 3.56
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Li1 0.0405(50) 0.0203(25) 0. 0.0405(50) 0. 0.0118(45)
Ge1 0.0030(1) 0.0015(1) 0. 0.0030(1) 0. 0.0037(2)
P1 0.0026(2) 0.0013(1) 0.0006(1) 0.0034(3) 0.0012(2) 0.0049(3)
O1 0.0103(6) 0.0077(5) -0.0045(5) 0.0138(7) 0.0006(5) 0.0106(6)
O2 0.0052(5) -0.0008(5) 0.0010(4) 0.0065(6) 0.0010(5) 0.0081(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 6 b 0. 0. 0. 1. 0 d
Ge1 Ge4+ 12 c 0. 0. 0.14097(1) 1. 0 d
P1 P5+ 18 e 0.2879(1) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1802(2) -0.0152(2) 0.1883(1) 1. 0 d
O2 O2- 36 f 0.1845(2) 0.1593(2) 0.0821(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ge4+ 4.000
P5+ 5.000
O2- -2.000
|
1008511.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008511
loop_
_publ_author_name
'Alami, M'
'Brochu, R'
'Soubeyroux, J L'
'Gravereau, P'
'Le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
Structure and thermal expansion of LiGe~2~(PO~4~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 185
_journal_page_last 193
_journal_paper_doi 10.1016/0022-4596(91)90134-4
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Li Ge2 (P O4)3'
_chemical_formula_sum 'Ge2 Li O12 P3'
_chemical_name_systematic 'Lithium germanium tris(phosphate)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.2722(2)
_cell_length_b 8.2722(2)
_cell_length_c 20.4825(7)
_cell_volume 1213.8
_exptl_crystal_density_meas 3.56
_refine_ls_R_factor_all 0.055
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008511
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 36 f 0.025(2) 0. 0. 0.1667 0 d
Ge1 Ge4+ 12 c 0. 0. 0.1412(1) 1. 0 d
P1 P5+ 18 e 0.2867(5) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1786(4) 0.98278(4) 0.1888(1) 1. 0 d
O2 O2- 36 f 0.1849(3) 0.1595(3) 0.0829(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ge4+ 4.000
P5+ 5.000
O2- -2.000
|
1008512.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008512
loop_
_publ_author_name
'Alami, M'
'Brochu, R'
'Soubeyroux, J L'
'Gravereau, P'
'Le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
Structure and thermal expansion of LiGe~2~(PO~4~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 185
_journal_page_last 193
_journal_paper_doi 10.1016/0022-4596(91)90134-4
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Li Ge2 (P O4)3'
_chemical_formula_sum 'Ge2 Li O12 P3'
_chemical_name_systematic 'Lithium germanium tris(phosphate)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.2682(9)
_cell_length_b 8.2682(9)
_cell_length_c 20.494(4)
_cell_volume 1213.3
_exptl_crystal_density_meas 3.56
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008512
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 36 f 0.025 0. 0. 0.1667 0 d
Ge1 Ge4+ 12 c 0. 0. 0.1403(8) 1. 0 d
P1 P5+ 18 e 0.288(4) 0. 0.25 1. 0 d
O1 O2- 36 f 0.182(2) 0.985(2) 0.1894(6) 1. 0 d
O2 O2- 36 f 0.186(1) 0.160(2) 0.0826(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ge4+ 4.000
P5+ 5.000
O2- -2.000
|
1008513.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008513
loop_
_publ_author_name
'Fanchon, E'
'Hodeau, J L'
'Vicat, J'
'Watts, J A'
_publ_section_title
;
Three-dimensional/one-dimensional transition in the Cs^+^ sublattice of
the mixed valence CsTi~8~O~1~6 hollandite: structuresat 297 and 673K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 88
_journal_page_last 100
_journal_paper_doi 10.1016/0022-4596(91)90245-D
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Cs1.062 Ti8 O16'
_chemical_formula_sum 'Cs1.062 O16 Ti8'
_chemical_name_systematic 'Caesium titanium oxide (1.06/8/16)'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.524(11)
_cell_length_b 14.524(11)
_cell_length_c 5.936(2)
_cell_volume 1252.2
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1008513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+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
Cs1 Cs1+ 4 a 0. 0. 0. 0.509(8) 0 d
Cs2 Cs1+ 4 b 0. 0. 0.5 0.148(7) 0 d
Cs3 Cs1+ 8 e 0. 0. 0.059(1) 0.101(4) 0 d
Cs4 Cs1+ 8 e 0. 0. 0.558(1) 0.101(4) 0 d
Ti1 Ti4+ 16 f 0.25813(7) 0.40887(6) 0.99632(32) 1. 0 d
Ti2 Ti4+ 16 f 0.24368(7) 0.09203(6) 0.99582(32) 1. 0 d
O1 O2- 16 f 0.1834(2) 0.5257(2) -0.0048(12) 1. 0 d
O2 O2- 16 f 0.3517(2) 0.3134(2) 0.0041(12) 1. 0 d
O3 O2- 16 f 0.3168(2) -0.0253(2) -0.0042(12) 1. 0 d
O4 O2- 16 f 0.1479(2) 0.1857(2) 0.0025(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 3.867
O2- -2.000
|
1008514.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008514
loop_
_publ_author_name
'Fanchon, E'
'Hodeau, J L'
'Vicat, J'
'Watts, J A'
_publ_section_title
;
Three-dimensional/one-dimensional transition in the Cs^+^ sublattice of
the mixed valence CsTi~8~O~1~6 hollandite: structures at 297 and 673K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 88
_journal_page_last 100
_journal_paper_doi 10.1016/0022-4596(91)90245-D
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Cs1.1 Ti8 O16'
_chemical_formula_sum 'Cs1.1 O16 Ti8'
_chemical_name_systematic 'Caesium titanium oxide (1.1/8/16)'
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.317(7)
_cell_length_b 10.317(7)
_cell_length_c 2.980(1)
_cell_volume 317.2
_refine_ls_R_factor_all 0.109
_cod_database_code 1008514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+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
Cs1 Cs1+ 2 b 0. 0. 0.5 0.550(5) 0 d
Ti1 Ti4+ 8 h 0.3491(2) 0.1659(2) 0. 1. 0 d
O1 O2- 8 h 0.1583(8) 0.2078(8) 0. 1. 0 d
O2 O2- 8 h 0.5383(8) 0.1649(8) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 3.862
O2- -2.000
|
1008515.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008515
loop_
_publ_author_name
'Le Page, Y'
'Bordet, P'
'Marezio, M'
_publ_section_title 'Valence ordering in V~5~O~9~ below 120K'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 380
_journal_page_last 385
_journal_paper_doi 10.1016/0022-4596(91)90346-J
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'V5 O9'
_chemical_formula_sum 'O9 V5'
_chemical_name_systematic 'Vanadium oxide (5/9)'
_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 91.98(2)
_cell_angle_beta 108.34(2)
_cell_angle_gamma 110.39(2)
_cell_formula_units_Z 4
_cell_length_a 7.0050(15)
_cell_length_b 8.3629(15)
_cell_length_c 10.9833(17)
_cell_volume 564.9
_refine_ls_R_factor_all 0.027
_cod_database_code 1008515
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
V1 V3+ 2 i 0.74760(5) 0.00644(4) 0.75577(3) 1. 0 d
V2 V3+ 2 i 0.58784(5) 0.78814(4) 0.93148(3) 1. 0 d
V3 V4+ 2 i 0.43164(5) 0.56995(4) 0.11640(3) 1. 0 d
V4 V4+ 2 i 0.24718(5) 0.99531(4) 0.75262(3) 1. 0 d
V5 V4+ 2 i 0.09433(5) 0.79979(4) 0.91712(3) 1. 0 d
V6 V4+ 2 i 0.93607(5) 0.57808(4) 0.11016(3) 1. 0 d
V7 V3+ 2 i 0.93144(5) 0.21598(4) 0.57272(3) 1. 0 d
V8 V3+ 2 i 0.06263(5) 0.42146(4) 0.39242(3) 1. 0 d
V9 V4+ 2 i 0.40830(5) 0.19497(4) 0.56580(3) 1. 0 d
V10 V4+ 2 i 0.56156(5) 0.40927(4) 0.39304(3) 1. 0 d
O1 O2- 2 i 0.48842(22) 0.91514(16) 0.29485(13) 1. 0 d
O2 O2- 2 i 0.30436(21) 0.67990(16) 0.45289(13) 1. 0 d
O3 O2- 2 i 0.35492(21) 0.86954(16) 0.87953(13) 1. 0 d
O4 O2- 2 i 0.17669(22) 0.63287(16) 0.04236(13) 1. 0 d
O5 O2- 2 i 0.20374(22) 0.96731(16) 0.05821(13) 1. 0 d
O6 O2- 2 i 0.04505(22) 0.75165(16) 0.23477(13) 1. 0 d
O7 O2- 2 i 0.86631(21) 0.53543(16) 0.40540(13) 1. 0 d
O8 O2- 2 i 0.61988(22) 0.79688(16) 0.11262(13) 1. 0 d
O9 O2- 2 i 0.47675(22) 0.57386(16) 0.28102(13) 1. 0 d
O10 O2- 2 i 0.01656(22) 0.07691(16) 0.20866(13) 1. 0 d
O11 O2- 2 i 0.19417(21) 0.32441(16) 0.04700(13) 1. 0 d
O12 O2- 2 i 0.16692(22) 0.14495(16) 0.62349(13) 1. 0 d
O13 O2- 2 i 0.32586(22) 0.36767(16) 0.46044(13) 1. 0 d
O14 O2- 2 i 0.28420(22) 0.02054(16) 0.43551(13) 1. 0 d
O15 O2- 2 i 0.45526(22) 0.24202(16) 0.26453(13) 1. 0 d
O16 O2- 2 i 0.62805(21) 0.46083(16) 0.09261(13) 1. 0 d
O17 O2- 2 i 0.87117(22) 0.18480(16) 0.38572(13) 1. 0 d
O18 O2- 2 i 0.00911(22) 0.41016(16) 0.21031(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.200
V4+ 3.800
O2- -2.000
|
1008516.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:03:49 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/85/1008516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008516
loop_
_publ_author_name
'Artigas, M.'
'Bacmann, M.'
'Fruchart, D.'
'Fruchart, R.'
'Soubeyroux, J.-L.'
'Wolfers, P.'
_publ_section_title
;
Analyse comparative des modifications structurales \a et \b de Co~2~As
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique,
Chimie, Sciences de la Terre et de l'Univers
;
_journal_page_first 635
_journal_page_last 640
_journal_volume 313
_journal_year 1991
_chemical_formula_structural '(Co0.94 Fe0.05)2 As'
_chemical_formula_sum 'As Co1.88 Fe0.1'
_chemical_name_systematic 'Cobalt iron arsenide (1.9/0.1/1) - \b'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 6.0300(3)
_cell_length_b 6.0300(3)
_cell_length_c 3.5325(2)
_cell_volume 111.2
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'As Co1.88 Fe.1'
_cod_database_code 1008516
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Co0 3 g 0.2573(5) 0. 0.5 0.94 0 d
Fe1 Fe0 3 g 0.2573(5) 0. 0.5 0.05 0 d
Co2 Co0 3 f 0.5956(5) 0. 0. 0.94 0 d
Fe2 Fe0 3 f 0.5956(5) 0. 0. 0.05 0 d
As1 As0 1 a 0. 0. 0. 1. 0 d
As2 As0 2 d 0.3333 0.6667 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Fe0 0.000
As0 0.000
|
1008517.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:03:49 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/85/1008517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008517
loop_
_publ_author_name
'Artigas, M.'
'Bacmann, M.'
'Fruchart, D.'
'Fruchart, R.'
'Soubeyroux, J.-L.'
'Wolfers, P.'
_publ_section_title
;
Analyse comparative des modifications structurales \a et \b de Co~2~As
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique,
Chimie, Sciences de la Terre et de l'Univers
;
_journal_page_first 635
_journal_page_last 640
_journal_volume 313
_journal_year 1991
_chemical_formula_structural 'Co2 As'
_chemical_formula_sum 'As Co2'
_chemical_name_systematic 'Cobalt arsenide (2/1) - \a'
_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 12
_cell_length_a 11.9867(5)
_cell_length_b 11.9867(5)
_cell_length_c 3.5875(2)
_cell_volume 446.4
_refine_ls_R_factor_all 0.025
_cod_database_code 1008517
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Co0 3 f 0.299(1) 0. 0. 1. 0 d
Co2 Co0 3 f 0.803(1) 0. 0. 1. 0 d
Co3 Co0 6 k 0.1703(8) 0.5395(7) 0.5 1. 0 d
Co4 Co0 3 g 0.124(1) 0. 0.5 1. 0 d
Co5 Co0 3 g 0.631(1) 0. 0.5 1. 0 d
Co6 Co0 6 j 0.1744(7) 0.7099(8) 0. 1. 0 d
As1 As0 1 a 0. 0. 0. 1. 0 d
As2 As0 3 f 0.5029(9) 0. 0. 1. 0 d
As3 As0 6 k 0.3372(6) 0.1602(8) 0.5 1. 0 d
As4 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
As0 0.000
|
1008518.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008518
loop_
_publ_author_name
'Klein, J'
'Eisenmann, B'
_publ_section_title
;
Zintl-Phasen mit komplexen Anionen: Darstellung und
Einkristallstrukturbestimmung von KSnAs und
K~6~Sn~3~As~5~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 587
_journal_page_last 594
_journal_paper_doi 10.1016/0025-5408(88)90167-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'K Sn As'
_chemical_formula_sum 'As K Sn'
_chemical_name_systematic 'Potassium tin arsenide'
_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 4.102(2)
_cell_length_b 4.102(2)
_cell_length_c 12.816(5)
_cell_volume 186.8
_refine_ls_R_factor_all 0.042
_cod_database_code 1008518
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
K1 K1+ 2 b 0.3333 0.6667 0. 1. 0 d
Sn1 Sn2+ 2 a 0. 0. 0.2823(9) 1. 0 d
As1 As3- 2 b 0.3333 0.6667 0.6795(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sn2+ 2.000
As3- -3.000
|
1008519.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008519
loop_
_publ_author_name
'Klein, J'
'Eisenmann, B'
_publ_section_title
;
Zintl-Phasen mit komplexen Anionen: Darstellung und
Einkristallstrukturbestimmung von KSnAs und
K~6~Sn~3~As~5~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 587
_journal_page_last 594
_journal_paper_doi 10.1016/0025-5408(88)90167-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'K6 Sn3 As5'
_chemical_formula_sum 'As5 K6 Sn3'
_chemical_name_systematic 'Hexapotassium tritin(III) arsenide'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.800(6)
_cell_length_b 10.728(5)
_cell_length_c 10.934(5)
_cell_volume 1736.0
_refine_ls_R_factor_all 0.075
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_database_code 1008519
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 g 0.1015(2) 0.0440(3) 0.1042(3) 1. 0 d
K2 K1+ 4 f 0.0297(3) 0.25 0.4124(5) 1. 0 d
K3 K1+ 8 g 0.3990(2) 0.0488(3) 0.7003(3) 1. 0 d
K4 K1+ 2 a 0.25 0.25 0.8992(9) 1. 0 d
K5 K1+ 2 b 0.25 0.75 0.5839(7) 1. 0 d
Sn1 Sn3+ 4 e 0.25 0.0808(1) 0.3952(1) 1. 0 d
Sn2 Sn3+ 4 f 0.6240(1) 0.25 0.1193(1) 1. 0 d
Sn3 Sn3+ 4 f 0.6492(1) 0.25 0.7337(1) 1. 0 d
As1 As3- 4 e 0.25 0.9310(2) 0.8995(2) 1. 0 d
As2 As3- 2 a 0.25 0.25 0.2172(3) 1. 0 d
As3 As3- 2 a 0.25 0.25 0.5729(3) 1. 0 d
As4 As3- 8 g 0.3936(1) 0.9419(1) 0.4071(1) 1. 0 d
As5 As3- 4 f 0.5244(1) 0.25 0.9094(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sn3+ 3.000
As3- -3.000
|
1008520.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008520
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 109
_journal_page_last 117
_journal_paper_doi 10.1016/0022-5088(91)90355-8
_journal_volume 175
_journal_year 1991
_chemical_formula_structural 'K2 (Ge As2)'
_chemical_formula_sum 'As2 Ge K2'
_chemical_name_systematic 'Dipotassium catena-diarsenidogermanate'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.292(4)
_cell_length_b 7.028(3)
_cell_length_c 6.548(3)
_cell_volume 611.7
_refine_ls_R_factor_all 0.088
_cod_database_code 1008520
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,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
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0343(32) 0.0068(27) 0. 0.0268(27) 0. 0.0419(33)
Ge1 0.0167(15) 0. 0. 0.0175(15) 0. 0.0155(14)
As1 0.0249(13) 0.0083(11) 0. 0.0244(12) 0. 0.0203(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 j 0.3556(5) 0.3370(9) 0. 1. 0 d
Ge1 Ge4+ 4 b 0.5 0. 0.25 1. 0 d
As1 As3- 8 j 0.1030(2) 0.3269(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ge4+ 4.000
As3- -3.000
|
1008521.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008521
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 109
_journal_page_last 117
_journal_paper_doi 10.1016/0022-5088(91)90355-8
_journal_volume 175
_journal_year 1991
_chemical_formula_structural 'Rb2 (Sn As2)'
_chemical_formula_sum 'As2 Rb2 Sn'
_chemical_name_systematic 'Dirubidium catena-diarsenidostannate'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.974(4)
_cell_length_b 7.454(3)
_cell_length_c 6.942(3)
_cell_volume 723.1
_refine_ls_R_factor_all 0.078
_cod_database_code 1008521
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,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
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
Rb1 0.0213(13) 0.0040(11) 0. 0.0183(12) 0. 0.0290(15)
Sn1 0.0059(8) 0. 0. 0.0041(8) 0. 0.0036(9)
As1 0.0128(11) 0.0094(10) 0. 0.0153(12) 0. 0.0077(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 8 j 0.3542(2) 0.3417(4) 0. 1. 0 d
Sn1 Sn4+ 4 b 0.5 0. 0.25 1. 0 d
As1 As3- 8 j 0.1027(2) 0.3189(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Sn4+ 4.000
As3- -3.000
|
1008522.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008522
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 109
_journal_page_last 117
_journal_paper_doi 10.1016/0022-5088(91)90355-8
_journal_volume 175
_journal_year 1991
_chemical_formula_structural 'Cs2 (Si P2)'
_chemical_formula_sum 'Cs2 P2 Si'
_chemical_name_systematic 'Dicaesium catena-diphosphidosilicate'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.127(4)
_cell_length_b 7.462(3)
_cell_length_c 6.196(3)
_cell_volume 653.2
_refine_ls_R_factor_all 0.043
_cod_database_code 1008522
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,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
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0277(4) 0.0076(3) 0. 0.0281(4) 0. 0.0271(4)
Si1 0.0184(18) 0. 0. 0.0138(18) 0. 0.0123(18)
P1 0.0205(13) 0.0075(12) 0. 0.0174(14) 0. 0.0194(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
Cs1 Cs1+ 8 j 0.3511(1) 0.3364(1) 0. 1. 0 d
Si1 Si4+ 4 b 0.5 0. 0.25 1. 0 d
P1 P3- 8 j 0.0873(2) 0.3480(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Si4+ 4.000
P3- -3.000
|
1008523.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008523
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 109
_journal_page_last 117
_journal_paper_doi 10.1016/0022-5088(91)90355-8
_journal_volume 175
_journal_year 1991
_chemical_formula_structural 'Cs2 (Si As2)'
_chemical_formula_sum 'As2 Cs2 Si'
_chemical_name_systematic 'Dicaesium catena-diarsenidosilicate'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.425(4)
_cell_length_b 7.571(3)
_cell_length_c 6.420(3)
_cell_volume 701.1
_refine_ls_R_factor_all 0.075
_cod_database_code 1008523
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,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
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0274(7) 0.0067(6) 0. 0.0275(7) 0. 0.0283(7)
Si1 0.0216(32) 0. 0. 0.0213(34) 0. 0.0066(27)
As1 0.0206(9) 0.0084(8) 0. 0.0215(10) 0. 0.0183(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
Cs1 Cs1+ 8 j 0.3529(1) 0.3356(2) 0. 1. 0 d
Si1 Si4+ 4 b 0.5 0. 0.25 1. 0 d
As1 As3- 8 j 0.0910(1) 0.3458(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Si4+ 4.000
As3- -3.000
|
1008524.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008524
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 109
_journal_page_last 117
_journal_paper_doi 10.1016/0022-5088(91)90355-8
_journal_volume 175
_journal_year 1991
_chemical_formula_structural 'Cs2 (Sn As2)'
_chemical_formula_sum 'As2 Cs2 Sn'
_chemical_name_systematic 'Dicaesium catena-diarsenidostannate'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.657(4)
_cell_length_b 7.733(3)
_cell_length_c 6.953(3)
_cell_volume 788.1
_refine_ls_R_factor_all 0.048
_cod_database_code 1008524
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,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
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0327(5) 0.0043(4) 0. 0.0318(5) 0. 0.0392(6)
Sn1 0.0193(5) 0. 0. 0.0188(6) 0. 0.0142(6)
As1 0.0260(7) 0.0116(6) 0. 0.0289(8) 0. 0.0208(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
Cs1 Cs1+ 8 j 0.3529(1) 0.3400(2) 0. 1. 0 d
Sn1 Sn4+ 4 b 0.5 0. 0.25 1. 0 d
As1 As3- 8 j 0.0982(1) 0.3252(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Sn4+ 4.000
As3- -3.000
|
1008525.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008525
loop_
_publ_author_name
'Birdwishtell, T L T'
'Klein, C L'
'Jeffries, T'
'Stevens, E D'
'O'Connor, C J'
_publ_section_title
;
Synthesis and crystal structures of the layered I-III-V Zintl phases,
K~4~In~4~X~6~, where X=As, Sb
;
_journal_coden_ASTM JMACEP
_journal_issue 4
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 555
_journal_page_last 558
_journal_paper_doi 10.1039/jm9910100555
_journal_volume 1
_journal_year 1991
_chemical_formula_structural 'K4 (In4 As6)'
_chemical_formula_sum 'As6 In4 K4'
_chemical_name_systematic
;
Tetrapotassium phyllo-hexaarsenidotetraindate
;
_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 90.30(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.323(3)
_cell_length_b 7.106(2)
_cell_length_c 15.795(3)
_cell_volume 1607.6
_refine_ls_R_factor_all 0.035
_cod_database_code 1008525
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
In1 0.0082(3) 0.0001(2) 0.0013(2) 0.0071(2) 0.0003(2) 0.0038(2)
In2 0.0074(3) -0.0001(2) 0.0016(2) 0.0077(2) -0.0003(2) 0.0041(2)
In3 0.0086(3) 0.0001(2) 0.0015(2) 0.0073(2) 0.0001(2) 0.0040(2)
In4 0.0091(3) -0.0008(2) 0.0007(2) 0.0079(2) 0.0007(2) 0.0038(2)
As1 0.0086(4) -0.0005(3) 0.0019(3) 0.0082(3) 0.0001(3) 0.0038(3)
As2 0.0081(4) -0.0005(3) 0.0013(3) 0.0089(3) -0.0002(3) 0.0035(3)
As3 0.0093(4) 0.0005(3) 0.0007(4) 0.0080(3) -0.0003(3) 0.0043(3)
As4 0.0083(3) -0.0004(3) 0.0010(3) 0.0073(3) 0.0001(3) 0.0055(4)
As5 0.0089(4) 0.0004(3) 0.0007(3) 0.0073(3) -0.0002(3) 0.0040(3)
As6 0.0102(4) -0.0006(3) 0.0012(4) 0.0082(3) -0.0004(3) 0.0021(3)
K1 0.0143(9) 0.0005(7) 0.0022(8) 0.0131(6) -0.0002(6) 0.0041(7)
K2 0.0154(9) 0.0019(8) -0.0011(8) 0.0187(7) -0.0002(6) 0.0064(7)
K3 0.0147(9) 0.0001(7) 0.0025(8) 0.0142(6) 0.0003(6) 0.0067(7)
K4 0.0120(9) 0.0018(8) -0.0024(8) 0.0234(8) -0.0025(7) 0.0146(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
In1 In3+ 4 e 0.31768(4) 0.23019(7) 0.16791(4) 1. 0 d
In2 In3+ 4 e 0.09180(4) 0.21490(7) 0.23024(4) 1. 0 d
In3 In3+ 4 e 0.81629(4) 0.24642(7) 0.32393(4) 1. 0 d
In4 In3+ 4 e 0.58959(4) 0.24875(7) 0.25827(4) 1. 0 d
As1 As3- 4 e 0.97071(6) 0.0418(1) 0.32857(5) 1. 0 d
As2 As3- 4 e 0.47828(6) 0.0448(1) 0.15804(5) 1. 0 d
As3 As2- 4 e 0.24871(6) 0.2054(1) 0.32289(5) 1. 0 d
As4 As3- 4 e 0.33354(6) 0.5710(1) 0.10800(5) 1. 0 d
As5 As3- 4 e 0.16319(6) 0.0606(1) 0.09104(5) 1. 0 d
As6 As2- 4 e 0.74634(6) 0.3550(1) 0.17277(5) 1. 0 d
K1 K1+ 4 e 0.1418(1) 0.4596(2) -0.0084(1) 1. 0 d
K2 K1+ 4 e 0.0834(1) 0.5470(3) 0.3940(1) 1. 0 d
K3 K1+ 4 e 0.3440(1) 0.5636(2) 0.4767(1) 1. 0 d
K4 K1+ 4 e 0.5624(1) 0.5826(3) 0.0896(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
As3- -3.000
As2- -2.000
K1+ 1.000
|
1008526.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008526
loop_
_publ_author_name
'Birdwishtell, T L T'
'Klein, C L'
'Jeffries, T'
'Stevens, E D'
'O'Connor, C J'
_publ_section_title
;
Synthesis and crystal structures of the layered I-III-V Zintl phases,
K~4~In~4~X~6~, where X=As, Sb
;
_journal_coden_ASTM JMACEP
_journal_issue 4
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 555
_journal_page_last 558
_journal_paper_doi 10.1039/jm9910100555
_journal_volume 1
_journal_year 1991
_chemical_formula_structural 'K4 (In4 Sb6)'
_chemical_formula_sum 'In4 K4 Sb6'
_chemical_name_systematic
;
Tetrapotassium phyllo-hexaantimonidotetraindate
;
_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 90.54(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.288(5)
_cell_length_b 7.544(1)
_cell_length_c 16.790(3)
_cell_volume 1936.3
_refine_ls_R_factor_all 0.042
_cod_database_code 1008526
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
In1 0.0180(4) -0.0004(3) 0.0007(3) 0.0177(3) 0.0006(3) 0.0184(4)
In2 0.0166(4) -0.0001(3) 0.0004(3) 0.0186(3) -0.0021(3) 0.0169(4)
In3 0.0191(4) 0.0005(3) -0.0013(3) 0.0163(3) -0.0002(3) 0.0180(4)
In4 0.0189(4) -0.0020(3) -0.0012(3) 0.0188(3) 0.0016(3) 0.0186(4)
Sb1 0.0174(4) -0.0008(3) 0.0001(3) 0.0178(3) 0.0003(3) 0.0157(4)
Sb2 0.0161(4) -0.0012(3) 0.0001(3) 0.0205(3) -0.0012(3) 0.0170(4)
Sb3 0.0188(4) 0.0011(3) -0.0018(3) 0.0212(3) -0.0015(3) 0.0151(4)
Sb4 0.0170(4) -0.0004(3) .0000(3) 0.0164(3) 0.0004(3) 0.0165(4)
Sb5 0.0190(4) 0.0006(3) -0.0010(3) 0.0187(3) 0.0001(3) 0.0133(4)
Sb6 0.0203(4) -0.0005(3) 0.0003(4) 0.0199(3) -0.0014(3) 0.0146(4)
K1 0.0308(14) -0.0008(13) 0.0024(12) 0.0452(15) -0.0005(12) 0.0163(14)
K2 0.0337(15) 0.0015(12) 0.0040(13) 0.0379(14) 0.0029(12) 0.0225(12)
K3 0.0309(15) 0.0066(13) -0.0064(13) 0.0496(16) -0.0010(14) 0.0255(16)
K4 0.0226(14) 0.0066(14) -0.0076(14) 0.0571(18) -0.0078(16) 0.0498(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
In1 In3+ 4 e 0.31683(5) 0.2207(1) 0.16490(5) 1. 0 d
In2 In3+ 4 e 0.09279(5) 0.2130(1) 0.22865(5) 1. 0 d
In3 In3+ 4 e 0.81775(5) 0.2375(1) 0.32674(5) 1. 0 d
In4 In3+ 4 e 0.59240(5) 0.2360(1) 0.25969(5) 1. 0 d
Sb1 Sb3- 4 e 0.97512(5) 0.0365(1) 0.33134(5) 1. 0 d
Sb2 Sb3- 4 e 0.47880(5) 0.0337(1) 0.15869(5) 1. 0 d
Sb3 Sb2- 4 e 0.25040(5) 0.2163(1) 0.32216(5) 1. 0 d
Sb4 Sb3- 4 e 0.33262(5) 0.5638(1) 0.10330(5) 1. 0 d
Sb5 Sb3- 4 e 0.16193(5) 0.0550(1) 0.08857(5) 1. 0 d
Sb6 Sb2- 4 e 0.74944(5) 0.3366(1) 0.17317(5) 1. 0 d
K1 K1+ 4 e 0.8585(2) 0.5336(4) 0.0088(2) 1. 0 d
K2 K1+ 4 e 0.6543(2) 0.4492(4) 0.5226(2) 1. 0 d
K3 K1+ 4 e 0.0778(2) 0.5352(4) 0.3887(2) 1. 0 d
K4 K1+ 4 e 0.5582(2) 0.5562(5) 0.1011(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Sb3- -3.000
Sb2- -2.000
K1+ 1.000
|
1008527.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008527
loop_
_publ_author_name
'Molinier, M'
'Massa, W'
'Khairoun, S'
'Tressaud, A'
'Soubeyroux, J L'
_publ_section_title 'Crystal and magnetic structures of NaMnF~4~'
_journal_coden_ASTM ZNBSEN
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1669
_journal_page_last 1673
_journal_volume 46
_journal_year 1991
_chemical_formula_structural 'Na (Mn F4)'
_chemical_formula_sum 'F4 Mn Na'
_chemical_name_systematic 'Sodium tetrafluoromanganate(III)'
_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 108.07(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.736(2)
_cell_length_b 4.892(1)
_cell_length_c 5.748(2)
_cell_volume 153.3
_refine_ls_R_factor_all 0.039
_cod_database_code 1008527
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0194(14) 0.0063(17) -0.0004(10) 0.0196(15) -0.0023(16) 0.0026(12)
Mn1 0.0120(5) -0.0005(56) 0.0026(3) 0.0089(5) -0.0013(5) 0.0043(4)
F1 0.0235(17) 0.0040(14) 0.0061(12) 0.0157(15) -0.0055(12) 0.0123(14)
F2 0.0168(16) -0.0064(13) 0.0031(11) 0.0182(17) 0.0007(12) 0.0108(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 d 0.5 0.5 0. 1. 0 d
Mn1 Mn3+ 2 a 0. 0.5 0.5 1. 0 d
F1 F1- 4 e 0.8757(6) 0.7633(6) 0.6655(5) 1. 0 d
F2 F1- 4 e 0.3014(5) 0.6529(6) 0.6101(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mn3+ 3.000
F1- -1.000
|
1008528.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008528
loop_
_publ_author_name
'Molinier, M'
'Massa, W'
'Khairoun, S'
'Tressaud, A'
'Soubeyroux, J L'
_publ_section_title 'Crystal and magnetic structures of NaMnF~4~'
_journal_coden_ASTM ZNBSEN
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1669
_journal_page_last 1673
_journal_volume 46
_journal_year 1991
_chemical_formula_structural 'Na (Mn F4)'
_chemical_formula_sum 'F4 Mn Na'
_chemical_name_systematic 'Sodium tetrafluoromanganate(III)'
_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 108.62(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.755(2)
_cell_length_b 4.892(1)
_cell_length_c 5.760(2)
_cell_volume 153.7
_cod_database_code 1008528
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+ 2 d 0.5 0.5 0. 1. 0 d
Mn1 Mn3+ 2 a 0. 0.5 0.5 1. 0 d
F1 F1- 4 e 0.878(1) 0.767(1) 0.660(1) 1. 0 d
F2 F1- 4 e 0.304(1) 0.651(1) 0.615(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mn3+ 3.000
F1- -1.000
|
1008529.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008529
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Pannetier, J'
_publ_section_title
;
Neutron powder diffraction study of Pr~2~Fe~17~ and Pr~2~Fe~17~N~2.9~
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 2920
_journal_page_last 2926
_journal_paper_doi 10.1103/PhysRevB.45.2920
_journal_volume 45
_journal_year 1992
_chemical_formula_structural 'Pr2 Fe17 N2.92'
_chemical_formula_sum 'Fe17 N2.92 Pr2'
_chemical_name_systematic 'Praseodymium iron nitride (2/17/2.9)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.775(1)
_cell_length_b 8.775(1)
_cell_length_c 12.641(1)
_cell_volume 843.0
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008529
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr0 6 c 0. 0. 0.3469(5) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0954(2) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2826(1) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5059(1) 0.4941(1) 0.1533(1) 1. 0 d
N1 N0 9 e 0.5 0. 0. 0.973(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Fe0 0.000
N0 0.000
|
1008530.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008530.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008530
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Pannetier, J'
_publ_section_title
;
Neutron powder diffraction study of Pr~2~Fe~17~ and Pr~2~Fe~17~N~2.9~
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 2920
_journal_page_last 2926
_journal_paper_doi 10.1103/PhysRevB.45.2920
_journal_volume 45
_journal_year 1992
_chemical_formula_structural 'Pr2 Fe17 N2.92'
_chemical_formula_sum 'Fe17 N2.92 Pr2'
_chemical_name_systematic 'Praseodymium iron nitride (2/17/2.9)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.771(1)
_cell_length_b 8.771(1)
_cell_length_c 12.629(1)
_cell_volume 841.4
_refine_ls_R_factor_all 0.01
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008530
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr0 6 c 0. 0. 0.3431(11) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0947(6) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2818(4) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5064(3) 0.4936(3) 0.1532(4) 1. 0 d
N1 N0 9 e 0.5 0. 0. 0.973(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Fe0 0.000
N0 0.000
|
1008531.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008531
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Pannetier, J'
_publ_section_title
;
Neutron powder diffraction study of Pr~2~Fe~17~ and Pr~2~Fe~17~N~2.9~
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 2920
_journal_page_last 2926
_journal_paper_doi 10.1103/PhysRevB.45.2920
_journal_volume 45
_journal_year 1992
_chemical_formula_structural 'Pr2 Fe17 N2.92'
_chemical_formula_sum 'Fe17 N2.92 Pr2'
_chemical_name_systematic 'Praseodymium iron nitride (2/17/2.9)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.817(1)
_cell_length_b 8.817(1)
_cell_length_c 12.692(1)
_cell_volume 854.5
_refine_ls_R_factor_all 0.044
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008531
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr0 6 c 0. 0. 0.3446(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0948(3) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2827(1) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5064(1) 0.4936(1) 0.1520(1) 1. 0 d
N1 N0 9 e 0.5 0. 0. 0.973(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Fe0 0.000
N0 0.000
|
1008532.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008532.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008532
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Darriet, J'
'Hagenmuller, P'
'Hahn, G'
'Frenzen, G'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new linear chain compound: crystal and magnetic structures of
Tl~2~MnF~5~.H~2~O
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 770
_journal_page_last 774
_journal_paper_doi 10.1021/ic00031a015
_journal_volume 31
_journal_year 1992
_chemical_formula_structural 'Tl2 (Mn F5) (H2 O)'
_chemical_formula_sum 'F5 H2 Mn O Tl2'
_chemical_name_systematic
;
Dithallium catena-pentafluoromanganate(III) hydrate
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.688(2)
_cell_length_b 8.002(1)
_cell_length_c 8.339(1)
_cell_volume 646.5
_exptl_crystal_density_meas 5.93
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H2 F5 Mn O Tl2'
_cod_database_code 1008532
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
Tl1 0.0252(3) -0.0059(4) 0. 0.0232(3) 0. 0.0235(3)
Mn1 0.0141(16) 0. 0. 0.0092(16) 0.0007(14) 0.0116(15)
F1 0.057(11) 0. 0. 0.056(11) 0. 0.008(7)
F2 0.028(5) 0. 0. 0.034(6) 0.013(5) 0.032(5)
F3 0.043(5) 0. 0. 0.022(6) 0.003(5) 0.029(4)
O1 0.053(13) 0. 0. 0.025(11) 0. 0.026(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 g 0.20826(7) 0.29754(10) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0. -0.0006(23) 0.25 1. 0 d
F2 F1- 8 e 0.1876(8) 0. 0. 1. 0 d
F3 F1- 8 f 0. 0.2305(12) 0.0043(14) 1. 0 d
O1 O2- 4 c 0.5 0.0507(22) 0.25 1. 2 d
H1 H1+ 8 f 0.5 0.1118 0.1666 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1008533.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008533
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Darriet, J'
'Hagenmuller, P'
'Hahn, G'
'Frenzen, G'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new linear chain compound: crystal and magnetic structures of
Tl~2~MnF~5~.H~2~O
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 770
_journal_page_last 774
_journal_paper_doi 10.1021/ic00031a015
_journal_volume 31
_journal_year 1992
_chemical_formula_structural 'Tl2 (Mn F5) (H2 O)'
_chemical_formula_sum 'F5 H2 Mn O Tl2'
_chemical_name_systematic
;
Dithallium catena-pentafluoromanganate(III) hydrate
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.526(2)
_cell_length_b 7.861(1)
_cell_length_c 8.317(1)
_cell_volume 622.8
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H2 F5 Mn O Tl2'
_cod_database_code 1008533
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 g 0.2093(6) 0.2961(8) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 c 0. -0.014(2) 0.25 1. 0 d
F2 F1- 8 e 0.191(1) 0. 0. 1. 0 d
F3 F1- 8 f 0. 0.239(2) 0.015(1) 1. 0 d
O1 O2- 4 c 0.5 0.056(2) 0.25 1. 2 d
H1 H1+ 8 f 0.5 0.126(3) 0.152(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1008534.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008534
loop_
_publ_author_name
'Ruchaud, N'
'Grannec, J'
'Hagenmuller, P'
'Soubeyroux, J L'
_publ_section_title
;
A neutron diffraction study of the anion-excess cubic ReO~3~-type
derived phase Fe~.8~Zr~.2~F~3.2~
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(92)90750-4
_journal_volume 183
_journal_year 1992
_chemical_formula_structural '(Fe0.8 Zr0.2) F3.2'
_chemical_formula_sum 'F3.2 Fe0.8 Zr0.2'
_chemical_name_systematic 'Iron zirconium fluoride (0.8/0.2/3.2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 24
_cell_length_a 7.6827(4)
_cell_length_b 7.6827(4)
_cell_length_c 7.6827(4)
_cell_volume 453.5
_refine_ls_R_factor_all 0.015
_cod_original_formula_sum 'F3.2 Fe.8 Zr.2'
_cod_database_code 1008534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 24 e 0. 0. 0.0122(2) 0.4 0 d
Zr1 Zr4+ 24 e 0. 0. 0.0122(2) 0.1 0 d
Fe2 Fe3+ 24 e 0.5 0.5 0.5122(2) 0.4 0 d
Zr2 Zr4+ 24 e 0.5 0.5 0.5122(2) 0.1 0 d
F1 F1- 96 k 0.25 0.0225(1) 0.0225(1) 0.7075 0 d
F2 F1- 192 l 0.25 0.141(9) 0.073(7) 0.0463 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Zr4+ 4.000
F1- -1.000
|
1008535.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008535
loop_
_publ_author_name
'Laguna, M A'
'Sanjuan, M L'
'Orera, V M'
'Rubin, J'
'Palacios, E'
'Pique, M C'
'Bartolome, J'
'Berar, J F'
_publ_section_title
;
X-ray and raman study of the low temperature NH~4~MnF~3~
structure;evidence of librational motion of the NH~4~^+^
ion
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 283
_journal_page_last 300
_journal_paper_doi 10.1088/0953-8984/5/3/005
_journal_volume 5
_journal_year 1993
_chemical_formula_structural '(N H4) Mn F3'
_chemical_formula_sum 'F3 H4 Mn N'
_chemical_name_systematic 'Ammonium manganese 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 5.952(1)
_cell_length_b 8.543(1)
_cell_length_c 5.949(1)
_cell_volume 302.5
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'H4 F3 Mn N'
_cod_database_code 1008535
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 0.5 0.25 0. 1. 0 d
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 d 0.278(3) 0.014(3) 0.761(2) 1. 0 d
F2 F1- 4 c 0. 0.25 0.019(2) 1. 0 d
H1 H1+ 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Mn2+ 2.000
F1- -1.000
H1+ 1.000
|
1008536.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008536
loop_
_publ_author_name
'Le Page, Y'
'Bordet, P'
'Marezio, M'
_publ_section_title 'Valence ordering in V~5~O~9~ below 120K'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 380
_journal_page_last 385
_journal_paper_doi 10.1016/0022-4596(91)90346-J
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'V5 O9'
_chemical_formula_sum 'O9 V5'
_chemical_name_systematic 'Vanadium oxide (5/9)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)'
_symmetry_space_group_name_H-M 'B -1'
_cell_angle_alpha 91.91(2)
_cell_angle_beta 108.39(2)
_cell_angle_gamma 110.50(2)
_cell_formula_units_Z 4
_cell_length_a 7.002(2)
_cell_length_b 8.3516(20)
_cell_length_c 10.9052(23)
_cell_volume 559.4
_refine_ls_R_factor_all 0.028
_cod_database_code 1008536
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,y,1/2+z
1/2-x,-y,1/2-z
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 0.0560(23) 0.0304(18) 0.0187(18) 0.0598(22) 0.0097(17) 0.0604(22)
V2 0.0484(17) 0.0218(13) 0.0222(13) 0.0491(16) 0.0133(12) 0.0529(15)
V3 0.0461(15) 0.0226(12) 0.0141(12) 0.0473(15) 0.0049(11) 0.0462(15)
V4 0.0517(23) 0.0259(18) 0.0279(18) 0.0539(22) 0.0230(17) 0.0605(22)
V5 0.0514(17) 0.0249(13) 0.0285(13) 0.0484(16) 0.0256(12) 0.0656(16)
V6 0.0417(15) 0.0149(12) 0.0183(12) 0.0478(15) 0.0080(11) 0.0431(15)
O1 0.073(7) 0.041(5) 0.038(5) 0.085(6) 0.031(5) 0.081(7)
O2 0.056(6) 0.025(5) 0.022(5) 0.065(6) 0.020(5) 0.069(6)
O3 0.064(6) 0.038(5) 0.036(5) 0.077(6) 0.031(5) 0.080(6)
O4 0.049(6) 0.029(5) 0.021(5) 0.066(6) 0.020(5) 0.060(6)
O5 0.076(7) 0.020(5) 0.027(5) 0.060(6) 0.007(5) 0.061(6)
O6 0.080(7) 0.029(5) 0.029(5) 0.068(6) 0.012(5) 0.065(6)
O7 0.063(6) 0.025(5) 0.028(5) 0.056(6) 0.012(5) 0.067(6)
O8 0.078(7) 0.023(5) 0.026(5) 0.067(6) 0.013(5) 0.058(6)
O9 0.076(7) 0.028(5) 0.023(5) 0.074(6) 0.018(5) 0.064(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
V1 V4+ 2 f 0.75 0. 0.75 1. 0 d
V2 V4+ 4 i 0.57992(7) 0.79196(5) 0.92499(4) 1. 0 d
V3 V4+ 4 i 0.43492(7) 0.57526(5) 0.11119(4) 1. 0 d
V4 V4+ 2 f 0.25 0. 0.75 1. 0 d
V5 V4+ 4 i 0.08668(7) 0.79704(5) 0.92329(4) 1. 0 d
V6 V4+ 4 i 0.93541(7) 0.57951(5) 0.10855(4) 1. 0 d
O1 O2- 4 i 0.4864(3) 0.92074(22) 0.29249(17) 1. 0 d
O2 O2- 4 i 0.3027(3) 0.67735(21) 0.45282(17) 1. 0 d
O3 O2- 4 i 0.3440(3) 0.86266(21) 0.87832(17) 1. 0 d
O4 O2- 4 i 0.1759(3) 0.63329(21) 0.04135(16) 1. 0 d
O5 O2- 4 i 0.2119(3) 0.97698(21) 0.06285(16) 1. 0 d
O6 O2- 4 i 0.0485(3) 0.75928(21) 0.23640(16) 1. 0 d
O7 O2- 4 i 0.8721(3) 0.54041(20) 0.40543(16) 1. 0 d
O8 O2- 4 i 0.6197(3) 0.80036(21) 0.10888(16) 1. 0 d
O9 O2- 4 i 0.4820(3) 0.58155(21) 0.28150(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 3.600
O2- -2.000
|
1008537.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008537
loop_
_publ_author_name
'Beister, H J'
'Syassen, K'
'Klein, J'
_publ_section_title 'Phase transition of Na~3~As under pressure'
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1388
_journal_page_last 1392
_journal_volume 45
_journal_year 1990
_chemical_formula_structural 'Na3 As'
_chemical_formula_sum 'As Na3'
_chemical_name_systematic 'Sodium arsenide - $-alpha'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.874(8)
_cell_length_b 4.874(8)
_cell_length_c 8.515(20)
_cell_volume 175.2
_cod_database_code 1008537
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As3- 2 c 0.3333 0.6667 0.25 1. 0 d
Na1 Na1+ 2 b 0. 0. 0.25 1. 0 d
Na2 Na1+ 4 f 0.3333 0.6667 0.5833 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As3- -3.000
Na1+ 1.000
|
1008538.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008538
loop_
_publ_author_name
'Beister, H J'
'Syassen, K'
'Klein, J'
_publ_section_title 'Phase transition of Na~3~As under pressure'
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1388
_journal_page_last 1392
_journal_volume 45
_journal_year 1990
_chemical_formula_structural 'Na3 As'
_chemical_formula_sum 'As Na3'
_chemical_name_systematic 'Sodium arsenide - $-beta'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.835(15)
_cell_length_b 6.835(15)
_cell_length_c 6.835(15)
_cell_volume 319.3
_cod_database_code 1008538
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As3- 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 4 b 0.5 0.5 0.5 1. 0 d
Na2 Na1+ 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As3- -3.000
Na1+ 1.000
|
1008539.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008539
loop_
_publ_author_name
'Crespin, M'
'Landron, C'
'Odier, P'
'Bassat, J M'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Evidence for nickel-(I)-rich mixed oxide with a defect K~2~NiF~4~ type
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(92)90102-2
_journal_volume 100
_journal_year 1992
_chemical_formula_structural '(La Sr) Ni O3.43'
_chemical_formula_sum 'La Ni O3.43 Sr'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1/1/1/3.4)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8666(6)
_cell_length_b 3.7281(9)
_cell_length_c 12.644(1)
_cell_volume 182.3
_refine_ls_R_factor_all 0.036
_cod_duplicate_entry 1001513
_cod_database_code 1008539
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3586(2) 0.5 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3586(2) 0.5 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.164(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
O3 O2- 2 d 0. 0.5 0. 0.43(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni2+ 1.860
O2- -2.000
|
1008540.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008540.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008540
loop_
_publ_author_name
'Crespin, M'
'Landron, C'
'Odier, P'
'Bassat, J M'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Evidence for nickel-(I)-rich mixed oxide with a defect K~2~NiF~4~ type
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(92)90102-2
_journal_volume 100
_journal_year 1992
_chemical_formula_structural '(La Sr) Ni O3.09'
_chemical_formula_sum 'La Ni O3.09 Sr'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1/1/1/3.1)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.853(2)
_cell_length_b 3.566(3)
_cell_length_c 12.869(11)
_cell_volume 176.8
_refine_ls_R_factor_all 0.058
_cod_duplicate_entry 1001514
_cod_database_code 1008540
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3587(2) 0.5 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3587(2) 0.5 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.159(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 0.89(2) 0 d
O3 O2- 2 d 0. 0.5 0. 0.20(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni1+ 1.180
O2- -2.000
|
1008541.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008541
loop_
_publ_author_name
'Tuilier, M H'
'Chevalier, B'
'Tressaud, A'
'Brisson, C'
'Soubeyroux, J L'
'Etourneau, J'
_publ_section_title
;
EXAFS study at the LaL~III~ X-ray absorption edge of superconducting
materials obtained by fluorination of La~2-x~Sr~x~CuO~4~ oxides
(0<x<0.15)
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 113
_journal_page_last 121
_journal_paper_doi 10.1016/0921-4534(92)90327-9
_journal_volume 200
_journal_year 1992
_chemical_formula_structural 'La2 Cu O4'
_chemical_formula_sum 'Cu La2 O4'
_chemical_name_systematic 'Dilanthanum copper oxide'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.352
_cell_length_b 5.4
_cell_length_c 13.157
_cell_volume 380.2
_refine_ls_R_factor_all 0.04
_cod_database_code 1008541
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+z
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
La1 0.00591(31) 0. 0. 0.00688(33) 0. 0.00085(5)
Cu1 0.00243(45) 0. 0. 0.00204(46) 0. 0.00056(12)
O1 0.01661(55) 0. 0. 0.01258(66) 0. 0.00068(8)
O2 0.00464(37) 0. 0. 0.00610(43) 0. 0.00190(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 f 0. 0.0068(3) 0.3615(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 f 0. 0.4673(3) 0.3169(1) 1. 0 d
O2 O2- 8 e 0.25 0.25 0.0066(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008542.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008542
loop_
_publ_author_name
'Tuilier, M H'
'Chevalier, B'
'Tressaud, A'
'Brisson, C'
'Soubeyroux, J L'
'Etourneau, J'
_publ_section_title
;
EXAFS study at the LaL~III~ X-ray absorption edge of superconducting
materials obtained by fluorination of La~2-x~Sr~x~CuO~4~ oxides
(0<x<0.15)
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 113
_journal_page_last 121
_journal_paper_doi 10.1016/0921-4534(92)90327-9
_journal_volume 200
_journal_year 1992
_chemical_formula_structural 'La2 Cu O4.178'
_chemical_formula_sum 'Cu La2 O4.178'
_chemical_name_systematic 'Lanthanum copper oxide (2/1/4.2)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.328
_cell_length_b 5.427
_cell_length_c 13.194
_cell_volume 381.5
_refine_ls_R_factor_all 0.102
_cod_database_code 1008542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+z
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
O1 0.01923(80) 0. 0. 0.1009(20) 0. 0.00047(10)
O2 0.01062(80) 0. 0. 0.02011(100) 0. 0.00219(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
La1 La3+ 8 f 0. 0.0184(7) 0.3608(2) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 f 0. 0.5019(25) 0.3175(3) 1. 0 d
O2 O2- 8 e 0.25 0.25 -0.0018(8) 1. 0 d
O3 O2- 8 e 0.25 0.25 0.2646(36) 0.089(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.356
O2- -2.000
|
1008543.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008543
loop_
_publ_author_name
'Boireau, A'
'Soubeyroux, J L'
'Gravereau, P'
'Olazcuaga, R'
'Le Flem, G'
_publ_section_title
;
Evidence of copper pairing in Cu~2~^I^CrZr(PO4/4)~3~, a
crystallographic study
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 337
_journal_page_last 346
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Cu2 (Cr Zr) (P O4)3'
_chemical_formula_sum 'Cr Cu2 O12 P3 Zr'
_chemical_name_systematic
;
Dicopper(I) chromium zirconium tris(phosphate)
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.7449(3)
_cell_length_b 8.7449(13)
_cell_length_c 21.819(1)
_cell_volume 1445.0
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f 0.039(2) 0.156(2) 0.0046(5) 0.260(3) 0 d
Cu2 Cu1+ 36 f 0.650(4) 0.074(5) 0.295(1) 0.0733(30) 0 d
Zr1 Zr4+ 12 c 0. 0. 0.1413(2) 0.5 0 d
Cr1 Cr3+ 12 c 0. 0. 0.1413(2) 0.5 0 d
P1 P5+ 18 e 0.2884(3) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1830(3) -0.0113(3) 0.1931(1) 1. 0 d
O2 O2- 36 f 0.1959(3) 0.1697(3) 0.0849(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Zr4+ 4.000
Cr3+ 3.000
P5+ 5.000
O2- -2.000
|
1008544.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008544
loop_
_publ_author_name
'Welter, R'
'Venturini, G'
'Fruchart, D'
'Malaman, B'
_publ_section_title
;
Magnetic structures of PrMn~2~Si~2~ and NdMn~2~Si~2~ from neutron
diffraction studies
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(93)90075-X
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Pr Mn2 Si2'
_chemical_formula_sum 'Mn2 Pr Si2'
_chemical_name_systematic 'Praseodymium manganese silicide (1/2/2)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.020(3)
_cell_length_b 4.020(3)
_cell_length_c 10.548(7)
_cell_volume 170.5
_refine_ls_R_factor_all 0.017
_cod_database_code 1008544
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr0 2 a 0. 0. 0. 1. 0 d
Mn1 Mn0 4 d 0. 0.5 0.25 1. 0 d
Si1 Si0 4 e 0. 0. 0.3799(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Mn0 0.000
Si0 0.000
|
1008545.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008545
loop_
_publ_author_name
'Welter, R'
'Venturini, G'
'Fruchart, D'
'Malaman, B'
_publ_section_title
;
Magnetic structures of PrMn~2~Si~2~ and NdMn~2~Si~2~ from neutron
diffraction studies
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(93)90075-X
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Pr Mn2 Si2'
_chemical_formula_sum 'Mn2 Pr Si2'
_chemical_name_systematic 'Praseodymium manganese silicide (1/2/2)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.019(3)
_cell_length_b 4.019(3)
_cell_length_c 10.551(7)
_cell_volume 170.4
_refine_ls_R_factor_all 0.015
_cod_database_code 1008545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr0 2 a 0. 0. 0. 1. 0 d
Mn1 Mn0 4 d 0. 0.5 0.25 1. 0 d
Si1 Si0 4 e 0. 0. 0.3807(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Mn0 0.000
Si0 0.000
|
1008546.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008546
loop_
_publ_author_name
'Welter, R'
'Venturini, G'
'Fruchart, D'
'Malaman, B'
_publ_section_title
;
Magnetic structures of PrMn~2~Si~2~ and NdMn~2~Si~2~ from neutron
diffraction studies
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(93)90075-X
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Nd Mn2 Si2'
_chemical_formula_sum 'Mn2 Nd Si2'
_chemical_name_systematic 'Neodymium manganese silicide (1/2/2)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.998(3)
_cell_length_b 3.998(3)
_cell_length_c 10.510(7)
_cell_volume 168.0
_refine_ls_R_factor_all 0.015
_cod_database_code 1008546
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 2 a 0. 0. 0. 1. 0 d
Mn1 Mn0 4 d 0. 0.5 0.25 1. 0 d
Si1 Si0 4 e 0. 0. 0.3806(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Mn0 0.000
Si0 0.000
|
1008547.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008547
loop_
_publ_author_name
'Welter, R'
'Venturini, G'
'Fruchart, D'
'Malaman, B'
_publ_section_title
;
Magnetic structures of PrMn~2~Si~2~ and NdMn~2~Si~2~ from neutron
diffraction studies
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(93)90075-X
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Nd Mn2 Si2'
_chemical_formula_sum 'Mn2 Nd Si2'
_chemical_name_systematic 'Neodymium manganese silicide (1/2/2)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.996(3)
_cell_length_b 3.996(3)
_cell_length_c 10.478(7)
_cell_volume 167.3
_refine_ls_R_factor_all 0.011
_cod_database_code 1008547
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 2 a 0. 0. 0. 1. 0 d
Mn1 Mn0 4 d 0. 0.5 0.25 1. 0 d
Si1 Si0 4 e 0. 0. 0.3797(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Mn0 0.000
Si0 0.000
|
1008548.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008548
loop_
_publ_author_name
'Tomey, E'
'Isnard, O'
'Fagan, A'
'Desmoulins, C'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Modulation of spin reorientation transitions in the series
R(Fe,M)~12~X~y~ (R=Y,Nd,Ho;M=Mo,Ti;X=N,H)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 233
_journal_page_last 238
_journal_paper_doi 10.1016/0925-8388(93)90070-4
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Y Fe10.12 Mo1.88 N0.8'
_chemical_formula_sum 'Fe10.12 Mo1.88 N0.8 Y'
_chemical_name_systematic
;
Yttrium iron molybdenum nitride (1/10.1/1.9/0.8)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6590(8)
_cell_length_b 8.6590(8)
_cell_length_c 4.7930(5)
_cell_volume 359.4
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'Fe10.12 Mo1.88 N.8 Y'
_cod_database_code 1008548
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y0 2 a 0. 0. 0. 1. 0 d
N1 N0 2 b 0. 0. 0.5 0.8(1) 0 d
Fe1 Fe0 8 f 0.25 0.25 0.25 1. 0 d
Fe2 Fe0 8 i 0.362(1) 0. 0. 0.53(4) 0 d
Mo1 Mo0 8 i 0.362(1) 0. 0. 0.47(4) 0 d
Fe3 Fe0 8 j 0.277(1) 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
N0 0.000
Fe0 0.000
Mo0 0.000
|
1008549.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008549
loop_
_publ_author_name
'Tomey, E'
'Isnard, O'
'Fagan, A'
'Desmoulins, C'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Modulation of spin reorientation transitions in the series
R(Fe,M)~12~X~y~ (R=Y,Nd,Ho;M=Mo,Ti;X=N,H)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 233
_journal_page_last 238
_journal_paper_doi 10.1016/0925-8388(93)90070-4
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Y Fe10.12 Mo1.88 N0.8'
_chemical_formula_sum 'Fe10.12 Mo1.88 N0.8 Y'
_chemical_name_systematic
;
Yttrium iron molybdenum nitride (1/10.1/1.9/0.8)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6648(6)
_cell_length_b 8.6648(6)
_cell_length_c 4.8012(5)
_cell_volume 360.5
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'Fe10.12 Mo1.88 N.8 Y'
_cod_database_code 1008549
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y0 2 a 0. 0. 0. 1. 0 d
N1 N0 2 b 0. 0. 0.5 0.8(1) 0 d
Fe1 Fe0 8 f 0.25 0.25 0.25 1. 0 d
Fe2 Fe0 8 i 0.362(1) 0. 0. 0.53(4) 0 d
Mo1 Mo0 8 i 0.362(1) 0. 0. 0.47(4) 0 d
Fe3 Fe0 8 j 0.275(1) 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
N0 0.000
Fe0 0.000
Mo0 0.000
|
1008550.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008550
loop_
_publ_author_name
'Tomey, E'
'Isnard, O'
'Fagan, A'
'Desmoulins, C'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Modulation of spin reorientation transitions in the series
R(Fe,M)~12~X~y~ (R=Y,Nd,Ho;M=Mo,Ti;X=N,H)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 233
_journal_page_last 238
_journal_paper_doi 10.1016/0925-8388(93)90070-4
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Nd Fe10.52 Mo1.48 N0.8'
_chemical_formula_sum 'Fe10.52 Mo1.48 N0.8 Nd'
_chemical_name_systematic
;
Neodymium iron molybdenum nitride (1/10.5/1.5/0.8)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6398(9)
_cell_length_b 8.6398(9)
_cell_length_c 4.8437(6)
_cell_volume 361.6
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Fe10.52 Mo1.48 N.8 Nd'
_cod_database_code 1008550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 2 a 0. 0. 0. 1. 0 d
N1 N0 2 b 0. 0. 0.5 0.8(2) 0 d
Fe1 Fe0 8 f 0.25 0.25 0.25 1. 0 d
Fe2 Fe0 8 i 0.3622(9) 0. 0. 0.63(3) 0 d
Mo1 Mo0 8 i 0.3622(9) 0. 0. 0.37(3) 0 d
Fe3 Fe0 8 j 0.2786(8) 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
N0 0.000
Fe0 0.000
Mo0 0.000
|
1008551.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008551
loop_
_publ_author_name
'Tomey, E'
'Isnard, O'
'Fagan, A'
'Desmoulins, C'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Modulation of spin reorientation transitions in the series
R(Fe,M)~12~X~y~ (R=Y,Nd,Ho;M=Mo,Ti;X=N,H)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 233
_journal_page_last 238
_journal_paper_doi 10.1016/0925-8388(93)90070-4
_journal_volume 191
_journal_year 1993
_chemical_formula_structural 'Nd Fe10.48 Mo1.52 N0.8'
_chemical_formula_sum 'Fe10.48 Mo1.52 N0.8 Nd'
_chemical_name_systematic
;
Neodymium iron molybdenum nitride (1/10.5/1.5/0.8)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.646(1)
_cell_length_b 8.646(1)
_cell_length_c 4.8519(6)
_cell_volume 362.7
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Fe10.48 Mo1.52 N.8 Nd'
_cod_database_code 1008551
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 2 a 0. 0. 0. 1. 0 d
N1 N0 2 b 0. 0. 0.5 0.8(2) 0 d
Fe1 Fe0 8 f 0.25 0.25 0.25 1. 0 d
Fe2 Fe0 8 i 0.3628(9) 0. 0. 0.62(3) 0 d
Mo1 Mo0 8 i 0.3628(9) 0. 0. 0.38(3) 0 d
Fe3 Fe0 8 j 0.2766(9) 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
N0 0.000
Fe0 0.000
Mo0 0.000
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