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1008152.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008152
loop_
_publ_author_name
'Bertaut, F'
'Delorme, C'
_publ_section_title 'Le systeme Co-Cu-O.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1829
_journal_page_last 1830
_journal_volume 238
_journal_year 1954
_chemical_formula_structural 'Co Cu O2'
_chemical_formula_sum 'Co Cu O2'
_chemical_name_systematic 'Cobalt(III) copper(I) oxide'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 27.7
_cell_angle_beta 27.7
_cell_angle_gamma 27.7
_cell_formula_units_Z 1
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 5.95
_cell_volume 40.2
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1008152
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 1 a 0. 0. 0. 1. 0 d
Co1 Co3+ 1 b 0.5 0.5 0.5 1. 0 d
O1 O2- 2 c 0.111 0.111 0.111 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Co3+ 3.000
O2- -2.000
|
1008153.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008153
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title
;
Determination de la structure de Ti~2~ Ca O~4~ par la methode
statistique
;
_journal_coden_ASTM JPRAAJ
_journal_name_full 'Journal de Physique et du Radium'
_journal_page_first 517
_journal_page_last 518
_journal_paper_doi 10.1051/jphysrad:01956001707051700
_journal_volume 17
_journal_year 1956
_chemical_formula_structural 'Ca Ti2 O4'
_chemical_formula_sum 'Ca O4 Ti2'
_chemical_name_systematic 'Calcium dititanium(III) oxide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-B 2 2b'
_symmetry_space_group_name_H-M 'B b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.727
_cell_length_b 9.976
_cell_length_c 3.136
_cell_volume 304.3
_refine_ls_R_factor_all 0.16
_cod_database_code 1008153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2-y,z
-x,1/2+y,z
-x,-y,-z
x,y,-z
-x,1/2+y,-z
x,1/2-y,-z
1/2+x,y,1/2+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2-z
1/2+x,y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 8 f 0.126 0.065 0. 1. 0 d
Ca1 Ca2+ 4 c 0.384 0.25 0. 1. 0 d
O1 O2- 4 b 0.5 0. 0. 1. 0 d
O2 O2- 4 c 0.06 0.25 0. 1. 0 d
O3 O2- 8 f 0.236 -0.1 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008154.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008154
loop_
_publ_author_name
'Bertaut, E F'
'Mareschal, J'
_publ_section_title 'Structure Magnetique de Dy Cr O~3~'
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 67
_journal_page_last 73
_journal_paper_doi 10.1051/jphys:0196800290106700
_journal_volume 29
_journal_year 1968
_chemical_formula_structural 'Dy Cr O3'
_chemical_formula_sum 'Cr Dy O3'
_chemical_name_systematic 'Dysprosium chromium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.263
_cell_length_b 5.52
_cell_length_c 7.552
_cell_volume 219.4
_refine_ls_R_factor_all 0.05
_cod_database_code 1008154
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Dy1 Dy3+ 4 c -0.012 0.065 0.25 1. 0 d
Cr1 Cr3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.099 0.468 0.25 1. 0 d
O2 O2- 8 d -0.304 0.3 0.05 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1008155.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008155
loop_
_publ_author_name
'Guillen, M'
'Bertaut, E F'
_publ_section_title
;
Determination de la structure de La~2~ Ti O~5~ aux rayons X et aux
neutrons
;
_journal_coden_ASTM CHDBAN
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie B
;
_journal_page_first 962
_journal_page_last 965
_journal_volume 262
_journal_year 1966
_chemical_formula_structural 'La2 Ti O5'
_chemical_formula_sum 'La2 O5 Ti'
_chemical_name_systematic 'Dilanthanum dioxide titanate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.97
_cell_length_b 11.37
_cell_length_c 3.93
_cell_volume 490.2
_exptl_crystal_density_meas 5.5
_refine_ls_R_factor_all 0.058
_cod_database_code 1008155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.13579(46) 0.06190(49) 0.25 1. 0 d
La2 La3+ 4 c 0.40472(44) 0.21579(47) 0.75 1. 0 d
Ti1 Ti4+ 4 c 0.19282(89) 0.37055(99) 0.25 1. 0 d
O1 O2- 4 c 0.00810(86) 0.10414(90) 0.75 1. 0 d
O2 O2- 4 c 0.27380(84) 0.03649(96) 0.75 1. 0 d
O3 O2- 4 c 0.23797(84) 0.37438(95) 0.75 1. 0 d
O4 O2- 4 c 0.28038(64) 0.23319(77) 0.25 1. 0 d
O5 O2- 4 c 0.03950(84) 0.33006(73) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1008156.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008156
loop_
_publ_author_name
'Levy, H A'
'Agron, P A'
_publ_section_title
;
The Crystal and Molecular Structure of Xenon Difluoride by Neutron
Diffraction
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 241
_journal_page_last 242
_journal_paper_doi 10.1021/ja00885a037
_journal_volume 85
_journal_year 1963
_chemical_formula_structural 'Xe F2'
_chemical_formula_sum 'F2 Xe'
_chemical_name_systematic 'Xenon(II) fluoride'
_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 4.315
_cell_length_b 4.315
_cell_length_c 6.99
_cell_volume 130.1
_refine_ls_R_factor_all 0.097
_cod_database_code 1008156
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
Xe1 Xe2+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 4 e 0. 0. 0.2837(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Xe2+ 2.000
F1- -1.000
|
1008157.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008157
loop_
_publ_author_name
'Cohen-Addad, P D'
'Ducros, P'
'Durif-Varambon, A'
'Bertaut, E F'
'Delapalme, A'
_publ_section_title
;
Etude de la Position des Atomes d'Hydrogene dans l'Hydrogenat Al~2~
O~3~ (Ca O)~3~ (H~2~ O)~6~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 85
_journal_page_last 87
_journal_paper_doi 10.1016/0038-1098(63)90040-1
_journal_volume 1
_journal_year 1963
_chemical_formula_structural 'Ca3 Al2 (O H)12'
_chemical_formula_sum 'Al2 Ca3 H12 O12'
_chemical_name_systematic 'Tricalcium dialuminium hydroxide'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.57
_cell_length_b 12.57
_cell_length_c 12.57
_cell_volume 1986.1
_cod_original_formula_sum 'H12 Al2 Ca3 O12'
_cod_database_code 1008157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0. 0.25 0.125 1. 0 d
Al1 Al3+ 16 a 0. 0. 0. 1. 0 d
O1 O2- 96 h 0.024 0.054 0.636 1. 0 d
H1 H1+ 96 h 0.142 0.081 0.806 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1008158.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008158
loop_
_publ_author_name
'Bacmann, M'
'Bertaut, E F'
_publ_section_title
;
Parametres Atomiques et Structure Magnetique de Mn U O~4~
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 726
_journal_page_last 734
_journal_paper_doi 10.1051/jphys:019660027011-12072600
_journal_volume 27
_journal_year 1966
_chemical_formula_structural 'Mn U O4'
_chemical_formula_sum 'Mn O4 U'
_chemical_name_systematic 'Manganese uranate'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.647
_cell_length_b 6.984
_cell_length_c 6.75
_cell_volume 313.4
_refine_ls_R_factor_all 0.015
_cod_database_code 1008158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 b 0. 0. 0.5 1. 0 d
U1 U6+ 4 e 0. 0.25 0.02 1. 0 d
O1 O2- 8 i 0.293 0.25 0.022 1. 0 d
O2 O2- 8 h 0. -0.014 0.195 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
U6+ 6.000
O2- -2.000
_cod_duplicate_entry 1008131
|
1008159.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008159
loop_
_publ_author_name
'Bertaut, E F'
'Mareschal, J'
_publ_section_title
;
Etude de la Structure Magnetique des Chromites d'Erbium et de Neodyme
par Diffraction Neutronique
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 93
_journal_page_last 97
_journal_paper_doi 10.1016/0038-1098(67)90001-4
_journal_volume 5
_journal_year 1967
_chemical_formula_structural 'Er Cr O3'
_chemical_formula_sum 'Cr Er O3'
_chemical_name_systematic 'Erbium chromium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.223
_cell_length_b 5.516
_cell_length_c 7.519
_cell_volume 216.6
_cod_database_code 1008159
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Er1 Er3+ 4 c -0.017 0.069 0.25 1. 0 d
Cr1 Cr3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.109 0.463 0.25 1. 0 d
O2 O2- 8 d -0.308 0.298 0.05 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1008160.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008160
loop_
_publ_author_name
'Bertaut, E F'
'Mareschal, J'
_publ_section_title
;
Etude de la Structure Magnetique des Chromites d'Erbium et de Neodyme
par Diffraction Neutronique
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 93
_journal_page_last 97
_journal_paper_doi 10.1016/0038-1098(67)90001-4
_journal_volume 5
_journal_year 1967
_chemical_formula_structural 'Nd Cr O3'
_chemical_formula_sum 'Cr Nd O3'
_chemical_name_systematic 'Neodymium chromium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.425
_cell_length_b 5.478
_cell_length_c 7.694
_cell_volume 228.7
_cod_database_code 1008160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c -0.01 0.035 0.25 1. 0 d
Cr1 Cr3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.06 0.475 0.25 1. 0 d
O2 O2- 8 d 0.285 0.292 0.05 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1008161.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008161
loop_
_publ_author_name
'Bertaut, E F'
'Dulac, J'
_publ_section_title
;
Sur l'isomorphisme d'oxydes ternaires de chrome et de rhodium trivalents
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 118
_journal_page_last 119
_journal_paper_doi 10.1016/0022-3697(61)90220-7
_journal_volume 21
_journal_year 1961
_chemical_formula_structural 'Rh Li O2'
_chemical_formula_sum 'Li O2 Rh'
_chemical_name_systematic 'Rhodium(III) lithium oxide'
_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 3.02
_cell_length_b 3.02
_cell_length_c 14.3
_cell_volume 112.9
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008161
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
Rh1 Rh3+ 3 a 0. 0. 0. 1. 0 d
Li1 Li1+ 3 b 0. 0. 0.5 1. 0 d
O1 O2- 6 c 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh3+ 3.000
Li1+ 1.000
O2- -2.000
|
1008162.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008162
loop_
_publ_author_name
'Bertaut, E F'
'Dulac, J'
_publ_section_title
;
Sur l'isomorphisme d'oxydes ternaires de chrome et de rhodium trivalents
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 118
_journal_page_last 119
_journal_paper_doi 10.1016/0022-3697(61)90220-7
_journal_volume 21
_journal_year 1961
_chemical_formula_structural 'Rh Cu O2'
_chemical_formula_sum 'Cu O2 Rh'
_chemical_name_systematic 'Rhodium(III) copper oxide'
_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 3.075
_cell_length_b 3.075
_cell_length_c 17.165
_cell_volume 140.6
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008162
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
Rh1 Rh3+ 3 b 0. 0. 0.5 1. 0 d
Cu1 Cu1+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.111 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh3+ 3.000
Cu1+ 1.000
O2- -2.000
|
1008163.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:31:07 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008163
loop_
_publ_author_name
'Garnier, P.'
'Calvarin, G.'
'Berar, J. F.'
'Weigel, D.'
_publ_section_title
;
Etude des Phases Ferroelastiques de Pb~3~V~2~O~8~: Determination de la
Maille Cristalline de la Phase \a Ferroelectrique Basse Temperature
;
_journal_coden_ASTM MRBUAC
_journal_issue 4
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 407
_journal_page_last 414
_journal_paper_doi 10.1016/0025-5408(84)90099-0
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Pb3 V2 O8'
_chemical_formula_sum 'O8 Pb3 V2'
_chemical_name_systematic 'Trilead vanadate - \a'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 5
_symmetry_space_group_name_Hall 'A 2y'
_symmetry_space_group_name_H-M 'A 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 116.63(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.460(1)
_cell_length_b 6.191(1)
_cell_length_c 9.348(1)
_cell_volume 385.9
_refine_ls_R_factor_all 0.04
_cod_database_code 1008163
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 a 0. 0. 0. 1. 0 d
Pb2 Pb2+ 4 c 0.387(1) 0.551(2) 0.281(2) 1. 0 d
V1 V5+ 4 c 0.210(5) 0.024(10) 0.409(5) 1. 0 d
O1 O2- 4 c 0.252(15) 0.309(14) 0.057(11) 1. 0 d
O2 O2- 4 c 0.270(13) 0.703(14) 0.018(9) 1. 0 d
O3 O2- 4 c 0.307(11) 0.951(10) 0.291(9) 1. 0 d
O4 O2- 4 c 0.041(8) 0.484(12) 0.237(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V5+ 5.000
O2- -2.000
|
1008164.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:31:07 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008164
loop_
_publ_author_name
'Garnier, P.'
'Calvarin, G.'
'Berar, J. F.'
'Weigel, D.'
_publ_section_title
;
Etude des Phases Ferroelastiques de Pb~3~V~2~O~8~: Determination de la
Maille Cristalline de la Phase \a Ferroelectrique Basse Temperature
;
_journal_coden_ASTM MRBUAC
_journal_issue 4
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 407
_journal_page_last 414
_journal_paper_doi 10.1016/0025-5408(84)90099-0
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Pb3 V2 O8'
_chemical_formula_sum 'O8 Pb3 V2'
_chemical_name_systematic 'Trilead vanadate - \b'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.20(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.514(1)
_cell_length_b 6.107(1)
_cell_length_c 9.526(1)
_cell_volume 395.5
_refine_ls_R_factor_all 0.045
_cod_database_code 1008164
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
Pb1 Pb2+ 2 a 0. 0. 0. 1. 0 d
Pb2 Pb2+ 4 e 0.384(1) 0.582(1) 0.288(1) 1. 0 d
V1 V5+ 4 e 0.196(6) 0.234(4) 0.403(5) 1. 0 d
O1 O2- 4 e 0.274(10) 0.269(11) 0.015(8) 1. 0 d
O2 O2- 4 e 0.25(1) 0.706(11) 0.003(8) 1. 0 d
O3 O2- 4 e 0.324(8) 0.96(1) 0.268(8) 1. 0 d
O4 O2- 4 e 0.058(8) 0.545(8) 0.218(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V5+ 5.000
O2- -2.000
|
1008165.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008165
loop_
_publ_author_name
'Muller, J'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Synthese et structure crystalline d'un nouvel oxyde mixte "Fe V~3~
O~8~" (Fe~x~ V~1-x~ O~2~; x=approximately 0.25)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 191
_journal_page_last 199
_journal_paper_doi 10.1016/0022-4596(79)90157-9
_journal_volume 27
_journal_year 1979
_chemical_formula_structural 'FE V3 O8'
_chemical_formula_sum 'Fe O8 V3'
_chemical_name_systematic 'Iron(III) vanadium divanadium(IV)'
_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 106.85
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.129(3)
_cell_length_b 3.679(1)
_cell_length_c 6.547(2)
_cell_volume 279.6
_refine_ls_R_factor_all 0.0019
_cod_database_code 1008165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 4 i 0.30749(4) 0. 0.72232(7) 0.5 0 d
V1 V5+ 4 i 0.39847(4) 0. 0.30474(7) 1. 0 d
V2 V5+ 4 i 0.30749(4) 0. 0.72232(7) 0.5 0 d
O1 O2- 4 i 0.3678(2) 0. 0.9882(3) 1. 0 d
O2 O2- 4 i 0.2323(2) 0. 0.3438(3) 1. 0 d
O3 O2- 4 i 0.4404(2) 0. 0.6308(3) 1. 0 d
O4 O2- 4 i 0.01389(2) 0. 0.7108(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
V5+ 4.667
O2- -2.000
|
1008166.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 17:01:48 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008166
loop_
_publ_author_name
'Bertaut, E. F.'
'Delapalme, A.'
'Bassi, G.'
'Durif-Varambon, A.'
'Joubert, J. C.'
_publ_section_title 'Structure de \g-LiAlO~2~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 103
_journal_page_last 108
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'Al Li O2'
_chemical_formula_sum 'Al Li O2'
_chemical_name_systematic 'Lithium aluminium oxide - \g'
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 92
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.17
_cell_length_b 5.17
_cell_length_c 6.295
_cell_volume 168.3
_refine_ls_R_factor_all 0.053
_cod_database_code 1008166
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
y,x,-z
-y,-x,1/2-z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,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
Al1 Al3+ 4 a 0.176(29) 0.176(29) 0. 1. 0 d
Li1 Li1+ 4 a -0.189(95) -0.189(95) 0. 1. 0 d
O1 O2- 8 b 0.211(33) -0.165(37) 0.022(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Li1+ 1.000
O2- -2.000
|
1008167.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:21:25 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008167
loop_
_publ_author_name
'Muller, Olaf'
'Roy, Rustum'
_publ_section_title
;
Formation and stability of the platinum and rhodium oxides at high
oxygen pressures and the structures of Pt~3~O~4~, \b-PtO~2~ and RhO~2~
;
_journal_coden_ASTM JCOMAH
_journal_issue 2
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 129
_journal_page_last 146
_journal_paper_doi 10.1016/0022-5088(68)90070-2
_journal_volume 16
_journal_year 1968
_chemical_formula_structural 'Pt3 O4'
_chemical_formula_sum 'O4 Pt3'
_chemical_name_systematic 'Platinum oxide (3/4)'
_space_group_IT_number 223
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 223
_symmetry_space_group_name_Hall '-P 4n 2 3'
_symmetry_space_group_name_H-M 'P m -3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.585
_cell_length_b 5.585
_cell_length_c 5.585
_cell_volume 174.2
_cod_duplicate_entry 1008965
_cod_database_code 1008167
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
-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
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
Pt1 Pt0 6 c 0.25 0. 0.5 1. 0 d
O1 O0 8 e 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt0 0.000
O0 0.000
|
1008168.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008168
loop_
_publ_author_name
'Tordjman, I'
'Boudjada, A'
'Guitel, J C'
'Masse, R'
_publ_section_title 'Structure de l'Hydrogenophosphate D'Argent'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3723
_journal_page_last 3725
_journal_paper_doi 10.1107/S0567740878011966
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Ag2 H P O4'
_chemical_formula_sum 'Ag2 H O4 P'
_chemical_name_systematic 'Silver hydrogenphosphate'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 6.190(2)
_cell_length_b 6.190(2)
_cell_length_c 9.015(6)
_cell_volume 299.1
_refine_ls_R_factor_all 0.052
_cod_original_formula_sum 'H Ag2 O4 P'
_cod_database_code 1008168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,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
Ag1 Ag1+ 3 a -0.0818(1) 0.0818(1) 0.3333 1. 0 d
Ag2 Ag1+ 3 a 0.2051(1) -0.2051(1) 0.3333 1. 0 d
P1 P5+ 3 a 0.5087(3) -0.5087(3) 0.3333 1. 0 d
O1 O2- 6 c 0.2667(1) 0.4123(1) 0.4147(1) 1. 0 d
O2 O2- 6 c 0.4609(1) 0.2750(1) 0.2247(1) 1. 0 d
H1 H1+ 3 a 0.62 1.24 0.1667 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008169.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008169
loop_
_publ_author_name
'Blum, D.'
'Averbuch-Pouchot, M. T.'
'Guitel, J. C.'
_publ_section_title
;
Structure du Dichromate de Baryum, Form \a
;
_journal_coden_ASTM ACBCAR
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 2685
_journal_page_last 2687
_journal_paper_doi 10.1107/S0567740879010189
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Ba Cr2 O7'
_chemical_formula_sum 'Ba Cr2 O7'
_chemical_name_systematic 'Barium dichromate - \a'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.53(5)
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 16.31(2)
_cell_length_b 16.67(2)
_cell_length_c 9.474(5)
_cell_volume 2563.9
_refine_ls_R_factor_all 0.039
_cod_database_code 1008169
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
Ba1 Ba2+ 4 e 0. 0.45992(3) 0.25 1. 0 d
Ba2 Ba2+ 4 e 0. 0.04261(3) 0.25 1. 0 d
Ba3 Ba2+ 8 f 0.20500(2) 0.75605(2) 0.71895(4) 1. 0 d
Cr1 Cr6+ 8 f 0.17106(6) 0.42198(5) 0.5028(1) 1. 0 d
Cr2 Cr6+ 8 f 0.30709(6) 0.44080(6) 0.0070(1) 1. 0 d
Cr3 Cr6+ 8 f 0.41862(6) 0.32566(6) 0.4593(1) 1. 0 d
Cr4 Cr6+ 8 f 0.43633(5) 0.19075(5) 0.0614(1) 1. 0 d
O1 O2- 8 f 0.4041(3) 0.0208(3) 0.4527(6) 1. 0 d
O2 O2- 8 f 0.1361(3) 0.3631(3) 0.3750(6) 1. 0 d
O3 O2- 8 f 0.2905(4) 0.1265(3) 0.3647(6) 1. 0 d
O4 O2- 8 f 0.2467(3) 0.4821(3) 0.4288(6) 1. 0 d
O5 O2- 8 f 0.1366(3) 0.0991(3) 0.1137(6) 1. 0 d
O6 O2- 8 f 0.2452(3) 0.3736(4) 0.0615(8) 1. 0 d
O7 O2- 8 f 0.3623(4) 0.4775(4) 0.1339(7) 1. 0 d
O8 O2- 8 f 0.0778(3) 0.1796(3) 0.3683(5) 1. 0 d
O9 O2- 8 f 0.4579(4) 0.4114(3) 0.4179(7) 1. 0 d
O10 O2- 8 f 0.3257(3) 0.3155(4) 0.4002(8) 1. 0 d
O11 O2- 8 f 0.4743(3) 0.2458(3) 0.3898(6) 1. 0 d
O12 O2- 8 f 0.3542(3) 0.2430(3) 0.0839(6) 1. 0 d
O13 O2- 8 f 0.0613(3) 0.3286(3) 0.1078(5) 1. 0 d
O14 O2- 8 f 0.4360(3) 0.1089(3) 0.1513(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008170.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008170
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Mikou, A'
'Pezat, M'
'Darriet, B'
_publ_section_title
;
Etude structurale du systeme Mg~2~ Ni - H~2~. I - La solution solide
Mg~2~ Ni H~x~ (x=0.30)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 895
_journal_page_last 904
_journal_paper_doi 10.1016/0025-5408(84)90052-7
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni'
_chemical_formula_sum 'Mg2 Ni'
_chemical_name_systematic 'Dimagnesium nickel'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.205(1)
_cell_length_b 5.205(1)
_cell_length_c 13.236(2)
_cell_volume 310.5
_refine_ls_R_factor_all 0.044
_cod_database_code 1008170
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-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
Mg1 Mg0 6 f 0.5 0. 0.1187(8) 1. 0 d
Mg2 Mg0 6 i 0.1620(16) 0.324 0. 1. 0 d
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg0 0.000
Ni0 0.000
|
1008171.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008171
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Mikou, A'
'Pezat, M'
'Darriet, B'
_publ_section_title
;
Etude structurale du systeme Mg~2~ Ni - H~2~. I - La solution solide
Mg~2~ Ni H~x~ (x=0.30)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 895
_journal_page_last 904
_journal_paper_doi 10.1016/0025-5408(84)90052-7
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni'
_chemical_formula_sum 'Mg2 Ni'
_chemical_name_systematic 'Dimagnesium nickel'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.205(1)
_cell_length_b 5.205(1)
_cell_length_c 13.236(2)
_cell_volume 310.5
_refine_ls_R_factor_all 0.046
_cod_database_code 1008171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-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
Mg1 Mg0 6 f 0.5 0. 0.1173(7) 1. 0 d
Mg2 Mg0 6 i 0.163(2) 0.326 0. 1. 0 d
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg0 0.000
Ni0 0.000
|
1008172.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008172
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Mikou, A'
'Pezat, M'
'Darriet, B'
_publ_section_title
;
Etude structurale du systeme Mg~2~ Ni - H~2~. I - La solution solide
Mg~2~ Ni H~x~ (x=0.30)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 895
_journal_page_last 904
_journal_paper_doi 10.1016/0025-5408(84)90052-7
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D0.3'
_chemical_formula_sum 'D0.3 Mg2 Ni'
_chemical_name_systematic
;
Deuterium magnesium nickel (0.3/2/1) - $-alpha
;
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.256
_cell_length_b 5.256
_cell_length_c 13.435
_cell_volume 321.4
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'D.3 Mg2 Ni'
_cod_database_code 1008172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg0 6 f 0.5 0. 0.1173(7) 1. 0 d
Mg2 Mg0 6 i 0.163(2) 0.326 0. 1. 0 d
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
D1 D0 12 n 0.32(2) 0.20(2) 0.540(12) 0.105(15) 0 d
D2 D0 6 m 0.670(11) 0.340(22) 0.5 0.135(20) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg0 0.000
Ni0 0.000
D0 0.000
|
1008173.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008173
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal data for Rb~3~ Cr~4~ P O~16~ and Rb~3~ Cr~4~ As O~16~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 315
_journal_page_last 317
_journal_volume 155
_journal_year 1981
_chemical_formula_structural 'Rb3 Cr4 P O16'
_chemical_formula_sum 'Cr4 O16 P Rb3'
_chemical_name_systematic 'Rubidium tetrachromatophosphate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.02(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.712(7)
_cell_length_b 11.980(8)
_cell_length_c 14.90(1)
_cell_volume 1666.3
_exptl_crystal_density_meas 2.99
_cod_database_code 1008173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008174.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008174
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal data for Rb~3~ Cr~4~ P O~16~ and Rb~3~ Cr~4~ As O~16~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 315
_journal_page_last 317
_journal_volume 155
_journal_year 1981
_chemical_formula_structural 'Rb3 Cr4 As O16'
_chemical_formula_sum 'As Cr4 O16 Rb3'
_chemical_name_systematic 'Rubidium tetrachromatoarsenate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.91(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.804(6)
_cell_length_b 11.96(1)
_cell_length_c 14.92(1)
_cell_volume 1682.4
_exptl_crystal_density_meas 3.14
_cod_database_code 1008174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008175.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:07:06 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008175
loop_
_publ_author_name
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
Neutron Diffraction Study of the Ferroelectric Modification of
Potassium Dihydrogen Phosphate
;
_journal_coden_ASTM PHRVAO
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first 1120
_journal_page_last 1121
_journal_volume 93
_journal_year 1954
_chemical_formula_structural 'K H2 P O4'
_chemical_formula_sum 'H2 K O4 P'
_chemical_name_systematic 'Potassium dihydrogen phosphate'
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_H-M 'F d d 2 S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.53
_cell_length_b 10.44
_cell_length_c 6.9
_cell_volume 758.5
_refine_ls_R_factor_all 0.059
_cod_database_code 1008175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,3/4+z
1/4+x,1/4-y,3/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,1/4+z
3/4-x,1/4+y,1/4+z
3/4-x,3/4+y,3/4+z
1/4+x,3/4-y,1/4+z
3/4+x,1/4-y,1/4+z
3/4+x,3/4-y,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
K1 K1+ 8 a 0. 0. 0.512 1. 0 d
P1 P5+ 8 a 0. 0. 0. 1. 0 d
O1 O2- 16 b 0.116 0.0345 0.131 1. 0 d
O2 O2- 16 b -0.0345 0.116 -0.1235 1. 0 d
H1 H1+ 16 b 0.188 -0.0375 0.1335 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008176.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008176
loop_
_publ_author_name
'Mosset, A'
'Abboudi, M'
'Galy, J'
_publ_section_title
;
Synthese, structure moleculaire et cristalline d'un rubeanate de
cuivre(I): Cu Cl (C~2~ N~2~ S~2~ H~4~)~1.5~ (H~2~ O)~0.45~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 171
_journal_page_last 180
_journal_volume 164
_journal_year 1983
_chemical_formula_structural 'Cu Cl (C2 N2 S2 H4)1.5 (H2 O)0.45'
_chemical_formula_sum 'C3 H6.9 Cl Cu N3 O0.45 S3'
_chemical_name_systematic
;
Copper(I) 1,2dithiooxalicacidamide chloride hydrate
;
_space_group_IT_number 68
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-C 2a 2ac'
_symmetry_space_group_name_H-M 'C c c a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 14.258(3)
_cell_length_b 22.686(4)
_cell_length_c 13.503(3)
_cell_volume 4367.6
_exptl_crystal_density_meas 1.66(3)
_refine_ls_R_factor_all 0.051
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cl Cu H6.9 N3 O0.45 S3' to 'C3 H6.9 Cl Cu N3 O0.45 S3'.
Antanas Vaitkus,
2018-07-07
Removing the dummy hydrogen atom 'H7' and changing the attached hydrogen
atom count of the nitrogen atoms from '3' to '0' since explicit coordinates
of these hydrogen atoms are provided.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'C c c a Z'
_cod_original_formula_sum 'H6.9 Cl Cu N3 O.45 S3'
_cod_database_code 1008176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,z
-x,-y,-z
1/2+x,-y,1/2-z
1/2-x,1/2+y,1/2-z
x,1/2+y,-z
1/2+x,1/2+y,z
-x,1/2+y,1/2+z
x,-y,1/2+z
1/2-x,-y,z
1/2-x,1/2-y,-z
x,1/2-y,1/2-z
-x,y,1/2-z
1/2+x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 16 i 0.6326(2) 0.15749(10) 0.4944(2) 1. 0 d
Cl1 Cl1- 16 i 0.4968(4) 0.1092(2) 0.4293(3) 1. 0 d
S1 S0 16 i 0.6201(4) 0.1708(3) 0.6594(4) 1. 0 d
S2 S0 16 i 0.6561(4) 0.2414(2) 0.4069(3) 1. 0 d
S3 S0 16 i 0.7514(4) 0.0933(3) 0.4701(6) 1. 0 d
N1 N0 16 i 0.442(1) 0.169(1) 0.636(1) 1. 0 d
N2 N0 16 i 0.620(1) 0.1743(7) 0.255(1) 1. 0 d
N3 N0 16 i 0.631(1) 0.0102(8) 0.513(2) 1. 0 d
C1 C0 16 i 0.511(2) 0.169(1) 0.695(1) 1. 0 d
C2 C0 16 i 0.636(1) 0.2257(7) 0.288(1) 1. 0 d
C3 C0 16 i 0.715(1) 0.0265(9) 0.490(2) 1. 0 d
O1 O2- 16 i 0.536(5) 0.512(4) 0.241(8) 0.225 2 d
O2 O2- 16 i 0.707(3) 0.473(2) 0.259(4) 0.225 2 d
H1 H0 16 i 0.379 0.167 0.663 1. 0 d
H2 H0 16 i 0.448 0.169 0.566 1. 0 d
H3 H0 16 i 0.618 0.14 0.298 1. 0 d
H4 H0 16 i 0.609 0.167 0.185 1. 0 d
H5 H0 16 i 0.617 -0.032 0.53 1. 0 d
H6 H0 16 i 0.581 0.04 0.517 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Cl1- -1.000
S0 0.000
N0 0.000
C0 0.000
O2- -2.000
H0 0.000
H1+ 1.000
|
1008177.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008177
loop_
_publ_author_name
'Mosset, A'
'Abboudi, M'
'Galy, J'
_publ_section_title
;
Etude structurale, par diffraction des rayons X, du rubeanate de
cuivre(I): Cu Cl (C~2~ N~2~ S~2~ H~4~)
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 181
_journal_page_last 188
_journal_volume 164
_journal_year 1983
_chemical_formula_structural 'Cu Cl (C2 N2 S2 H4)'
_chemical_formula_sum 'C2 H4 Cl Cu N2 S2'
_chemical_name_systematic 'Copper(I) 1,2dithiooxalicacidamide chloride'
_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 15.576(3)
_cell_length_b 6.923(3)
_cell_length_c 11.416(3)
_cell_volume 1231.0
_exptl_crystal_density_meas 2.35(3)
_refine_ls_R_factor_all 0.074
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Cl Cu H4 N2 S2'
to 'C2 H4 Cl Cu N2 S2'.
Antanas Vaitkus,
2018-07-07
Removing the _attached_hydrogen_atoms data item since explicit coordinates
of all hydrogen atoms are provided.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H4 Cl Cu N2 S2'
_cod_database_code 1008177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
Cu1 Cu1+ 8 c 0.1682(2) 0.117(1) 0.2438(6) 1 d
Cl1 Cl1- 8 c 0.1613(8) 0.086(2) 0.0420(8) 1 d
S1 S0 8 c 0.2927(8) 0.252(1) 0.301(1) 1 d
S2 S0 8 c 0.5425(8) 0.165(2) 0.165(1) 1 d
N1 N0 8 c 0.356(2) 0.079(6) 0.115(3) 1 d
N2 N0 8 c 0.470(2) 0.163(6) 0.373(3) 1 d
C1 C0 8 c 0.372(3) 0.157(8) 0.220(4) 1 d
C2 C0 8 c 0.459(3) 0.159(8) 0.258(5) 1 d
H1 H0 8 c 0.405 0.023 0.067 1 d
H2 H0 8 c 0.296 0.073 0.082 1 d
H3 H0 8 c 0.42 0.163 0.428 1 d
H4 H0 8 c 0.53 0.16 0.407 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Cl1- -1.000
S0 0.000
N0 0.000
C0 0.000
H0 0.000
|
1008178.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008178
loop_
_publ_author_name
'Arnaud, Y'
'Chevreton, M'
_publ_section_title
;
Etude structurale des composes Fe~0.25~ Ti Se~2~ et Co~0.25~ Ti Se~2~ a
cristaux macles. Surstructures et degre d'ordre des lacunes
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 151
_journal_page_last 160
_journal_paper_doi 10.1016/0022-4596(81)90151-1
_journal_volume 36
_journal_year 1981
_chemical_formula_analytical 'Co0.25 Ti4 Se8'
_chemical_formula_structural 'Co0.555 Ti4 Se8'
_chemical_formula_sum 'Co0.555 Se8 Ti4'
_chemical_name_systematic 'Cobalt titanium selenide (.6/4/8)'
_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 90.33
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.301
_cell_length_b 7.102
_cell_length_c 11.826
_cell_volume 1033.1
_cod_original_formula_sum 'Co.555 Se8 Ti4'
_cod_database_code 1008178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 i 0. 0. 0.25 1. 0 d
Ti2 Ti0 4 i 0.5 0. 0.25 1. 0 d
Ti3 Ti0 8 j 0.25 0.25 0.25 1. 0 d
Se1 Se0 4 i 0.1667 0. 0.3777(6) 1. 0 d
Se2 Se0 4 i 0.3333 0. 0.1203(6) 1. 0 d
Se3 Se0 4 i 0.1667 0. 0.8809(6) 1. 0 d
Se4 Se0 4 i 0.3333 0. 0.6190(5) 1. 0 d
Se5 Se0 8 j 0.0833 0.25 0.1188(3) 1. 0 d
Se6 Se0 8 j 0.0833 0.25 0.6188(3) 1. 0 d
Co1 Co0 2 a 0. 0. 0. 0.531(16) 0 d
Co2 Co0 2 d 0. 0.5 0.5 0.579(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Se0 0.000
Co0 0.000
|
1008179.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008179
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Crystal Structure of a New Cesium Manganese Vanadium Oxide, Cs~3~ Mn~3~
V~4~ O~16~
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 620
_journal_page_last 623
_journal_paper_doi 10.1021/ic00132a031
_journal_volume 21
_journal_year 1982
_chemical_formula_structural 'Cs3 Mn3 V4 O16'
_chemical_formula_sum 'Cs3 Mn3 O16 V4'
_chemical_name_systematic
;
Tricaesium trimanganese(III) tetravanadium oxide
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 77.70(1)
_cell_angle_beta 89.72(1)
_cell_angle_gamma 82.62(1)
_cell_formula_units_Z 1
_cell_length_a 5.1947(5)
_cell_length_b 7.5017(7)
_cell_length_c 11.4367(14)
_cell_volume 431.7
_refine_ls_R_factor_all 0.052
_cod_database_code 1008179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0185(4) -0.0022(3) 0.0085(3) 0.0138(3) -0.0084(3) 0.0297(4)
Cs2 0.0267(3) 0.00142(23) 0.00101(23) 0.0221(3) -0.00536(22) 0.0222(3)
Mn1 0.0043(7) -0.0012(5) 0.0010(5) 0.0075(7) -0.0018(6) 0.0102(7)
Mn2 0.0059(5) -0.0008(4) 0.0012(4) 0.0078(5) -0.0014(4) 0.0109(5)
V1 0.0069(6) -0.0011(4) 0.0005(5) 0.0080(5) -0.0015(4) 0.0128(6)
V2 0.0082(6) -0.0022(4) 0.0014(5) 0.0084(5) -0.0040(5) 0.0134(6)
O1 0.0101(25) -0.0003(19) 0.0005(20) 0.0043(22) -0.0009(19) 0.012(3)
O2 0.021(3) -0.006(3) 0.007(3) 0.034(4) -0.012(3) 0.025(4)
O3 0.012(3) -0.0003(23) -0.0005(24) 0.017(3) -0.0004(24) 0.021(3)
O4 0.013(3) -0.0009(22) .0000(22) 0.013(3) -0.0046(22) 0.016(3)
O5 0.0081(24) -0.003(2) 0.0041(21) 0.011(3) -0.0017(21) 0.015(3)
O6 0.011(3) 0.0005(22) 0.0003(22) 0.015(3) 0.0042(22) 0.016(3)
O7 0.015(3) -0.0025(23) -0.0008(23) 0.014(3) -0.0037(23) 0.017(3)
O8 0.024(3) -0.0034(24) 0.007(3) 0.010(3) -0.013(3) 0.038(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 1 a 0. 0. 0. 1. 0 d
Cs2 Cs1+ 2 i 0.11310(13) 0.26057(9) 0.48568(6) 1. 0 d
Mn1 Mn3+ 1 e 0.5 0.5 0. 1. 0 d
Mn2 Mn3+ 2 i 0.01090(22) 0.44142(16) 0.13212(11) 1. 0 d
V1 V5+ 2 i 0.5266(3) 0.13349(19) 0.23364(13) 1. 0 d
V2 V5+ 2 i 0.4748(3) 0.32817(18) 0.76158(12) 1. 0 d
O1 O2- 2 i 0.8074(10) 0.6139(7) 0.0076(5) 1. 0 d
O2 O2- 2 i 0.3898(12) 0.6394(9) 0.3667(6) 1. 0 d
O3 O2- 2 i 0.6522(11) 0.1050(8) 0.3676(5) 1. 0 d
O4 O2- 2 i 0.3386(11) 0.6038(7) 0.1322(5) 1. 0 d
O5 O2- 2 i 0.6962(10) 0.2730(7) 0.1288(5) 1. 0 d
O6 O2- 2 i 0.2071(11) 0.2371(8) 0.2354(5) 1. 0 d
O7 O2- 2 i 0.1698(11) 0.4529(8) 0.7422(5) 1. 0 d
O8 O2- 2 i 0.4535(12) 0.0841(8) 0.8117(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Mn3+ 3.000
V5+ 5.000
O2- -2.000
|
1008180.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008180
loop_
_publ_author_name
'Bochu, B'
'Deschizeaux, M N'
'Joubert, J C'
'Collomb, A'
'Chenavas, J'
'Marezio, M'
_publ_section_title
;
Synthese et caracterisation d'une serie de titanates Perowskites
isotypes de (Ca Cu~3~) (Mn~4~) O~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 291
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(79)90235-4
_journal_volume 29
_journal_year 1979
_chemical_formula_structural '(CA CU3) TI4 O12'
_chemical_formula_sum 'Ca Cu3 O12 Ti4'
_chemical_name_systematic 'CALCIUM TRICOPPER TETRATITANIUM OXIDE'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.391(1)
_cell_length_b 7.391(1)
_cell_length_c 7.391(1)
_cell_volume 403.7
_refine_ls_R_factor_all 0.01
_cod_database_code 1008180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Ti1 Ti4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.3038(2) 0.1786(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1008181.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008181
loop_
_publ_author_name
'Bochu, B'
'Deschizeaux, M N'
'Joubert, J C'
'Collomb, A'
'Chenavas, J'
'Marezio, M'
_publ_section_title
;
Synthese et caracterisation d'une serie de titanates Perowskites
isotypes de (Ca Cu~3~) (Mn~4~) O~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 291
_journal_page_last 298
_journal_paper_doi 10.1016/0022-4596(79)90235-4
_journal_volume 29
_journal_year 1979
_chemical_formula_structural '(TB0.71 CU3) TI4 O12'
_chemical_formula_sum 'Cu3 O12 Tb0.71 Ti4'
_chemical_name_systematic 'TERBIUM COPPER TITANIUM OXIDE (0.7/3/4/12)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.383(1)
_cell_length_b 7.383(1)
_cell_length_c 7.383(1)
_cell_volume 402.4
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'Cu3 O12 Tb.71 Ti4'
_cod_database_code 1008181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tb1 Tb3+ 2 a 0. 0. 0. 0.71(3) 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Ti1 Ti4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.3030(5) 0.1797(5) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb3+ 3.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1008182.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008182
loop_
_publ_author_name
'Arbus, A.'
'Fournier, M. T.'
'Cousseins, J. C.'
'V\'edrine, A.'
'Chevalier, R.'
_publ_section_title
;
Structure Cristalline du Compos\'e \b-RbLu~3~F~10~
;
_journal_coden_ASTM ACBCAR
_journal_issue 1
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 75
_journal_page_last 79
_journal_paper_doi 10.1107/S0567740882002088
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Rb Lu3 F10'
_chemical_formula_sum 'F10 Lu3 Rb'
_chemical_name_systematic 'Rubidium trilutetium fluoride'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2 2ab'
_symmetry_space_group_name_H-M 'A c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.013(4)
_cell_length_b 13.182(2)
_cell_length_c 8.435(3)
_cell_volume 1780.5
_exptl_crystal_density_meas 5.92(6)
_refine_ls_R_factor_all 0.078
_cod_database_code 1008182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
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
-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 1. 0 d
Rb2 Rb1+ 4 b 0. 0. 0.5 1. 0 d
Lu1 Lu3+ 8 e 0.25 -0.0020(1) 0.75 1. 0 d
Lu2 Lu3+ 16 g 0.1133(1) 0.2277(1) 0.2458(2) 1. 0 d
F1 F1- 16 g -0.0122(10) -0.1593(12) 0.226(2) 1. 0 d
F2 F1- 16 g 0.1262(14) 0.0628(18) 0.223(5) 1. 0 d
F3 F1- 16 g 0.1735(11) 0.3688(12) 0.308(2) 1. 0 d
F4 F1- 8 e 0.25 0.1788(18) 0.25 1. 0 d
F5 F1- 8 f 0.2730(19) 0.005(2) 0. 1. 0 d
F6 F1- 8 f 0.106(3) 0.198(3) 0. 1. 0 d
F7 F1- 8 f 0.391(4) 0.234(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Lu3+ 3.000
F1- -1.000
|
1008183.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008183
loop_
_publ_author_name
'Boudjada, A'
'Masse, R'
'Guitel, J C'
_publ_section_title
;
Structure Cristalline d'un Orthoarseniate Acide Mixte de Cuivre(II)-
Argent: Cu Ag H~3~ (As O~4~)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 710
_journal_page_last 713
_journal_paper_doi 10.1107/S0567740882003926
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Cu Ag H3 (As O4)2'
_chemical_formula_sum 'Ag As2 Cu H3 O8'
_chemical_name_systematic 'Copper silver trihydrogenbis(arsenate)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 103.73(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.716(3)
_cell_length_b 7.704(3)
_cell_length_c 9.209(3)
_cell_volume 669.6
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'H3 Ag As2 Cu O8'
_cod_database_code 1008183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 4 e 0.97033(9) 0.7515(1) 0.22363(8) 1. 0 d
As1 As5+ 4 e 0.82207(9) 0.3032(1) 0.07017(9) 1. 0 d
As2 As5+ 4 e 0.29450(9) 0.5092(1) 0.47073(9) 1. 0 d
Cu1 Cu2+ 4 e 0.4918(1) 0.1780(1) 0.4048(1) 1. 0 d
O1 O2- 4 e 0.9224(7) 0.1193(9) 0.0798(8) 1. 0 d
O2 O2- 4 e 0.8782(7) 0.4346(9) 0.2157(6) 1. 0 d
O3 O2- 4 e 0.6559(6) 0.2344(8) 0.0430(7) 1. 0 d
O4 O2- 4 e 0.8461(7) 0.4005(8) -0.0893(6) 1. 0 d
O5 O2- 4 e 0.3471(7) 0.4693(9) 0.6622(7) 1. 0 d
O6 O2- 4 e 0.3393(7) 0.3441(8) 0.3768(7) 1. 0 d
O7 O2- 4 e 0.1157(6) 0.5283(8) 0.4270(6) 1. 0 d
O8 O2- 4 e 0.3764(6) 0.6938(8) 0.4405(7) 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
As5+ 5.000
Cu2+ 2.000
O2- -2.000
H1+ 1.000
|
1008184.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008184
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure cristalline d'un Dihydrogeno-sulphato-iodate de Potassium
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 265
_journal_paper_doi 10.1016/0022-4596(82)90144-X
_journal_volume 41
_journal_year 1982
_chemical_formula_structural 'K4 H2 (S2 I2 O14)'
_chemical_formula_sum 'H2 I2 K4 O14 S2'
_chemical_name_systematic
;
Tetrapotassium di-$-mue-oxo-bis(hydrogensulfatodioxoiodate)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 93.16(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.84(1)
_cell_length_b 7.173(5)
_cell_length_c 7.443(5)
_cell_volume 737.8
_refine_ls_R_factor_all 0.03
_cod_database_code 1008184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I5+ 4 e 0.04771(3) 0.13948(5) 0.19249(5) 1. 0 d
K1 K1+ 4 e 0.0810(1) 0.3851(2) 0.6680(2) 1. 0 d
K2 K1+ 4 e 0.3211(1) 0.1586(2) 0.4007(2) 1. 0 d
S1 S6+ 4 e 0.3419(1) 0.3500(2) 0.9242(2) 1. 0 d
O1 O2- 4 e 0.1747(3) 0.0610(8) 0.1349(7) 1. 0 d
O2 O2- 4 e 0.0796(4) 0.3650(7) 0.2823(7) 1. 0 d
O3 O2- 4 e 0.5074(4) 0.2978(7) 0.4666(6) 1. 0 d
O4 O2- 4 e 0.3756(4) 0.2870(8) 0.7462(7) 1. 0 d
O5 O2- 4 e 0.3892(4) 0.2366(8) 0.0673(7) 1. 0 d
O6 O2- 4 e 0.2356(4) 0.3252(7) 0.9202(7) 1. 0 d
O7 O2- 4 e 0.1329(4) 0.0483(7) 0.5489(8) 1. 1 d
H1 H1+ 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
K1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1008185.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008185.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008185
loop_
_publ_author_name
'Guillen, M'
'Bertaut, E F'
'Neel, M L'
_publ_section_title
;
Determination de la structure de La~2~ Ti O~5~ aux Rayons X et aux
neutrons.
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 962
_journal_page_last 965
_journal_volume 262
_journal_year 1966
_chemical_formula_structural 'LA2 TI O5'
_chemical_formula_sum 'La2 O5 Ti'
_chemical_name_systematic 'DILANTHANUM TITANIUM OXIDE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.97
_cell_length_b 11.37
_cell_length_c 3.93
_cell_volume 490.2
_refine_ls_R_factor_all 0.058
_cod_database_code 1008185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.13579(46) 0.06190(49) 0.25 1. 0 d
La2 La3+ 4 c 0.40472(44) 0.21579(47) 0.75 1. 0 d
Ti1 Ti4+ 4 c 0.19282(89) 0.37055(99) 0.25 1. 0 d
O1 O2- 4 c 0.00810(86) 0.10414(90) 0.75 1. 0 d
O2 O2- 4 c 0.27380(84) 0.03649(96) 0.75 1. 0 d
O3 O2- 4 c 0.23797(84) 0.37438(95) 0.75 1. 0 d
O4 O2- 4 c 0.28038(64) 0.23319(77) 0.25 1. 0 d
O5 O2- 4 c 0.03950(84) 0.33006(73) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ti4+ 4.000
O2- -2.000
_cod_duplicate_entry 1008155
|
1008186.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008186
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Th I~3~, ein Janus unter den Verbindungen mit Metall-Metall-
Wechselwirkungen
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 558
_journal_page_last 559
_journal_volume 94
_journal_year 1982
_chemical_formula_structural 'TH I3'
_chemical_formula_sum 'I3 Th'
_chemical_name_systematic 'THORIUM(III) IODIDE - $-beta'
_space_group_IT_number 66
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 66
_symmetry_space_group_name_Hall '-C 2 2c'
_symmetry_space_group_name_H-M 'C c c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 8.735(2)
_cell_length_b 20.297(6)
_cell_length_c 14.661(3)
_cell_volume 2599.3
_cod_database_code 1008186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2-z
x,-y,1/2-z
-x,-y,-z
x,y,-z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th3+ 4 d 0. 0.5 0. 1. 0 d
Th2 Th3+ 4 b 0. 0.5 0.25 1. 0 d
Th3 Th3+ 8 l 0.3270(3) 0.1716(1) 0. 1. 0 d
I1 I1- 8 k 0.25 0.25 0.1826(3) 1. 0 d
I2 I1- 16 m 0.2894(4) 0.4510(2) 0.1302(2) 1. 0 d
I3 I1- 16 m 0.1133(4) 0.3773(2) 0.3708(2) 1. 0 d
I4 I1- 8 l -0.0318(6) 0.1994(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th3+ 3.000
I1- -1.000
|
1008187.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008187
loop_
_publ_author_name
'Fourcade, R'
'Bourgault, M'
'Bonnet, B'
'Ducourant, B'
_publ_section_title
;
Synthese et structure du sulfate double M Sb F~2~ S O~4~ (M = Rb,Cs)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 81
_journal_page_last 86
_journal_paper_doi 10.1016/0022-4596(82)90217-1
_journal_volume 43
_journal_year 1982
_chemical_formula_structural 'RB SB F2 S O4'
_chemical_formula_sum 'F2 O4 Rb S Sb'
_chemical_name_systematic 'RUBIDIUM DIFLUOROANTIMONY SULFATE'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.601(2)
_cell_length_b 11.510(2)
_cell_length_c 5.202(1)
_cell_volume 574.9
_exptl_crystal_density_meas 3.93
_refine_ls_R_factor_all 0.078
_cod_database_code 1008187
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.01531 -0.00022 -0.00178 0.01542 0.00103 0.01572
Rb1 0.0209 -0.00366 -0.00674 0.02093 0.0018 0.02212
S1 0.01672 0.00228 -0.00036 0.01437 0.00332 0.01142
F1 0.01408 -0.00806 0.00095 0.02913 -0.01122 0.00432
F2 0.02039 -0.00885 0.00671 0.02593 -0.00894 0.02094
O1 0.03752 0.02483 0.00774 0.03245 0.02212 0.03694
O2 0.02501 0.00968 -0.00234 0.04001 0.01558 0.01699
O3 0.04731 0.0235 0.00919 0.02186 0.01183 0.0205
O4 0.04575 0.0186 0.02778 0.02544 0.02235 0.01297
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Sb3+ 4 a 0.1709(1) 0.0808(1) 0.25 1. 0 d
Rb1 Rb1+ 4 a 0.4859(2) 0.1595(2) 0.747(1) 1. 0 d
S1 S6+ 4 a 0.2964(6) 0.3649(5) 0.1998(11) 1. 0 d
F1 F1- 4 a 0.369(1) 0.062(1) 0.287(3) 1. 0 d
F2 F1- 4 a 0.321(2) 0.655(1) 0.081(4) 1. 0 d
O1 O2- 4 a 0.303(2) 0.938(2) 0.823(5) 1. 0 d
O2 O2- 4 a 0.415(2) 0.336(2) 0.364(4) 1. 0 d
O3 O2- 4 a 0.273(2) 0.759(2) 0.610(5) 1. 0 d
O4 O2- 4 a 0.353(2) 0.422(2) 0.962(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Rb1+ 1.000
S6+ 6.000
F1- -1.000
O2- -2.000
|
1008188.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008188
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude cristallographique de nouveaux sulfures de terres rares et de
cuivre (I)
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 575
_journal_page_last 579
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'Er0.8889 Cu1.3333 S2'
_chemical_formula_sum 'Cu1.3333 Er0.8889 S2'
_chemical_name_systematic 'Erbium copper(I) sulfide (.9/1.3/2)'
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.898
_cell_length_b 3.898
_cell_length_c 6.218
_cell_volume 81.8
_refine_ls_R_factor_all 0.065
_cod_original_formula_sum 'Cu1.3333 Er.8889 S2'
_cod_database_code 1008188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Er3+ 1 a 0. 0. 0. 0.8889 0 d
Cu1 Cu1+ 2 d 0.3333 0.6667 0.747 0.6667 0 d
S1 S2- 2 d 0.3333 0.6667 0.378 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Cu1+ 1.000
S2- -2.000
|
1008189.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008189
loop_
_publ_author_name
'Busing, William R.'
'Levy, Henri A.'
_publ_section_title
;
Crystal and molecular structure of hydrogen peroxide: a neutron-diffraction
study
;
_journal_coden_ASTM JCPSA6
_journal_issue 9
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 3054
_journal_page_last 3059
_journal_paper_doi 10.1063/1.1696379
_journal_volume 42
_journal_year 1965
_chemical_formula_structural 'H2 O2'
_chemical_formula_sum 'H2 O2'
_chemical_name_systematic 'Hydrogen peroxide'
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 92
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.06(2)
_cell_length_b 4.06(2)
_cell_length_c 8.00(2)
_cell_volume 131.9
_cod_database_code 1008189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
y,x,-z
-y,-x,1/2-z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,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
O1 O1- 8 b 0.0731(4) 0.1670(4) 0.2213(2) 1. 0 d
H1 H1+ 8 b -0.0473(11) 0.2838(9) 0.1317(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 763
|
1008190.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008190
loop_
_publ_author_name
'Smith, H G'
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
Neutron-diffraction study of lithium sulfate monohydrate
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 5561
_journal_page_last 5565
_journal_paper_doi 10.1063/1.1668257
_journal_volume 48
_journal_year 1968
_chemical_formula_structural 'Li2 S O4 H2 O'
_chemical_formula_sum 'H2 Li2 O5 S'
_chemical_name_systematic 'Lithium sulfate hydrate'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 107.367
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4537
_cell_length_b 4.857
_cell_length_c 8.1734
_cell_volume 206.6
_refine_ls_R_factor_all 0.061
_cod_database_code 1008190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0.3033(12) 0.4969(35) 0.9938(8) 1. 0 d
Li2 Li1+ 2 a 0.5609(14) 0.4866(78) 0.3943(8) 1. 0 d
S1 S6+ 2 a 0.2924(38) 0. 0.2078(11) 1. 0 d
O1 O2- 2 a 0.0220(4) 0.0710(19) 0.1703(3) 1. 0 d
O2 O2- 2 a 0.4338(4) 0.1139(23) 0.3783(2) 1. 0 d
O3 O2- 2 a 0.3997(4) 0.1230(26) 0.0783(2) 1. 0 d
O4 O2- 2 a 0.331(2) 0.7014(18) 0.2104(6) 1. 0 d
O5 O2- 2 a 0.9127(6) 0.4720(46) 0.3970(5) 1. 0 d
H1 H1+ 2 a 0.9673(13) 0.3908(69) 0.3082(9) 1. 0 d
H2 H1+ 2 a 0.0045(23) 0.6296(83) 0.4366(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1008191.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:17:11 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008191
loop_
_publ_author_name
'Bertaut, E. F.'
'Delapalme, A.'
'Bassi, G.'
_publ_section_title
;
Structure magn\'etique de \b-FeNaO~2~ et affinement des positions atomique
;
_journal_coden_ASTM JOPQAG
_journal_issue 5
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 545
_journal_page_last 549
_journal_paper_doi 10.1051/jphys:01964002505054500
_journal_volume 25
_journal_year 1964
_chemical_formula_structural 'Na Fe O2'
_chemical_formula_sum 'Fe Na O2'
_chemical_name_systematic 'Sodium dioxoferrate(III) - \b'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.672
_cell_length_b 7.136
_cell_length_c 5.377
_cell_volume 217.6
_refine_ls_R_factor_all 0.06
_cod_database_code 1008191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 a 0.062 0.13 0. 1. 0 d
Na1 Na1+ 4 a 0.416 0.151 0.489 1. 0 d
O1 O2- 4 a 0.043 0.084 0.339 1. 0 d
O2 O2- 4 a 0.38 0.153 0.927 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Na1+ 1.000
O2- -2.000
|
1008192.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008192
loop_
_publ_author_name
'Deschizeaux, M N'
'Loubert, J C'
'Vegas, A'
'Collomb, A'
'Chenavas, J'
'Marezio, M'
_publ_section_title
;
Synthetis and crystal structure of (Th Cu~3~) ((Mn~2~)^3+^ (Mn~2~)^4+^)
O~12~, a new ferrimagnetic Perovskite-like compound
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 45
_journal_page_last 51
_journal_paper_doi 10.1016/0022-4596(76)90148-1
_journal_volume 19
_journal_year 1976
_chemical_formula_structural '(Th Cu3) (Mn2 Mn2) O12'
_chemical_formula_sum 'Cu3 Mn4 O12 Th'
_chemical_name_systematic
;
Thorium tricopper dimanganese(III) dimanganese(IV) oxide
;
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.359(1)
_cell_length_b 7.359(1)
_cell_length_c 7.359(1)
_cell_volume 398.5
_refine_ls_R_factor_all 0.011
_cod_database_code 1008192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th4+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Mn1 Mn4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.2988(4) 0.1771(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
Cu2+ 2.000
Mn4+ 3.500
O2- -2.000
|
1008193.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:07:06 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008193
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
'Simonsen, S H'
_publ_section_title
;
Neutron diffraction study of the ferroelectric modification of
potassium dihydrogen phosphate
;
_journal_coden_ASTM PHRVAO
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first 1120
_journal_page_last 1121
_journal_volume 93
_journal_year 1954
_chemical_formula_structural 'K H2 P O4'
_chemical_formula_sum 'H2 K O4 P'
_chemical_name_systematic 'Potassium dihydrogen phosphate'
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_H-M 'F d d 2 S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.53
_cell_length_b 10.44
_cell_length_c 6.9
_cell_volume 758.5
_refine_ls_R_factor_all 0.059
_cod_database_code 1008193
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,3/4+z
1/4+x,1/4-y,3/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,1/4+z
3/4-x,1/4+y,1/4+z
3/4-x,3/4+y,3/4+z
1/4+x,3/4-y,1/4+z
3/4+x,1/4-y,1/4+z
3/4+x,3/4-y,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
P1 P5+ 8 a 0. 0. 0. 1. 0 d
O1 O2- 16 b 0.116 0.0345 0.131 1. 0 d
O2 O2- 16 b -0.0345 0.116 -0.1235 1. 0 d
H1 H1+ 16 b 0.188 -0.0375 0.1355 1. 0 d
K1 K1+ 8 a 0. 0. 0.512 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
H1+ 1.000
K1+ 1.000
|
1008194.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008194
loop_
_publ_author_name
'Bourdet, J B'
'Chevalier, R'
'Fournier, J P'
'Kohlmuller, R'
'Omaly, J'
_publ_section_title
;
A structural study of cadmium yttrium molybdate Cd Y~4~ Mo~3~ O~16~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2371
_journal_page_last 2374
_journal_paper_doi 10.1107/S0567740882008826
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'CD Y4 MO3 O16'
_chemical_formula_sum 'Cd Mo3 O16 Y4'
_chemical_name_systematic 'Cadmium tetrayttrium trimolybdenum oxide'
_space_group_IT_number 222
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 4a 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.688(2)
_cell_length_b 10.688(2)
_cell_length_c 10.688(2)
_cell_volume 1220.9
_exptl_crystal_density_meas 4.87
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'P n -3 n Z'
_cod_database_code 1008194
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
1/2+x,1/2+z,1/2+y
1/2+x,-z,-y
-x,1/2+z,-y
-x,-z,1/2+y
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
1/2+z,1/2+y,1/2+x
-z,-y,1/2+x
1/2+z,-y,-x
-z,1/2+y,-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
1/2+y,1/2+x,1/2+z
-y,1/2+x,-z
-y,-x,1/2+z
1/2+y,-x,-z
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-z,1/2-y
1/2-x,z,y
x,1/2-z,y
x,z,1/2-y
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
1/2-z,1/2-y,1/2-x
z,y,1/2-x
1/2-z,y,x
z,1/2-y,x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
1/2-y,1/2-x,1/2-z
y,1/2-x,z
y,x,1/2-z
1/2-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
O1 O2- 48 i 0.3280(15) 0.0874(15) 0.8645(13) 1. 0 d
O2 O2- 16 f 0.1196(12) 0.1196(12) 0.1196(12) 1. 0 d
Mo1 Mo6+ 12 d 0. 0.75 0.25 1. 0 d
Y1 Y3+ 12 e 0.0139(3) 0.25 0.25 1. 0 d
Cd1 Cd2+ 8 c 0. 0. 0. 0.5 0 d
Y2 Y3+ 8 c 0. 0. 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Mo6+ 6.000
Y3+ 3.000
Cd2+ 2.000
|
1008195.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008195
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 281
_journal_paper_doi 10.1016/0022-4596(82)90374-7
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'TI6 O11'
_chemical_formula_sum 'O11 Ti6'
_chemical_name_systematic 'TITANIUM OXIDE (6/11)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M 'I -1'
_cell_angle_alpha 66.94(1)
_cell_angle_beta 57.08(1)
_cell_angle_gamma 108.51(2)
_cell_formula_units_Z 4
_cell_length_a 5.552(1)
_cell_length_b 7.126(1)
_cell_length_c 32.233(6)
_cell_volume 716.0
_refine_ls_R_factor_all 0.039
_cod_database_code 1008195
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 i 0.01694(18) 0.01249(13) 0.04189(3) 1. 0 d
Ti2 Ti0 4 i 0.04804(17) 0.04599(12) 0.12796(3) 1. 0 d
Ti3 Ti0 4 i 0.08925(17) 0.03991(12) 0.21912(3) 1. 0 d
Ti4 Ti0 4 i 0.01538(19) 0.51222(13) 0.04304(3) 1. 0 d
Ti5 Ti0 4 i 0.04278(17) 0.53903(12) 0.12984(3) 1. 0 d
Ti6 Ti0 4 i 0.09235(17) 0.54489(12) 0.21673(3) 1. 0 d
O1 O0 4 i -0.0195(7) 0.6931(5) 0.07571(12) 1. 0 d
O2 O0 4 i -0.0770(7) 0.6704(5) 0.17792(11) 1. 0 d
O3 O0 4 i 0.0336(7) 0.3219(5) 0.01279(12) 1. 0 d
O4 O0 4 i 0.0583(7) 0.3383(5) 0.10073(12) 1. 0 d
O5 O0 4 i 0.0325(7) 0.3150(5) 0.19623(11) 1. 0 d
O6 O0 4 i 0.6036(7) 0.8195(5) 0.05449(12) 1. 0 d
O7 O0 4 i 0.6344(7) 0.8401(5) 0.14142(12) 1. 0 d
O8 O0 4 i 0.6231(7) 0.8426(5) 0.23277(11) 1. 0 d
O9 O0 4 i 0.4055(7) 0.1862(5) 0.03826(11) 1. 0 d
O10 O0 4 i 0.4127(7) 0.1885(5) 0.12846(11) 1. 0 d
O11 O0 4 i 0.4436(7) 0.1793(5) 0.21666(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
|
1008196.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008196
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 281
_journal_paper_doi 10.1016/0022-4596(82)90374-7
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'TI7 O13'
_chemical_formula_sum 'O13 Ti7'
_chemical_name_systematic 'TITANIUM OXIDE (7/13)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M 'I -1'
_cell_angle_alpha 66.70(1)
_cell_angle_beta 57.12(1)
_cell_angle_gamma 108.50(2)
_cell_formula_units_Z 4
_cell_length_a 5.537(1)
_cell_length_b 7.132(1)
_cell_length_c 38.151(8)
_cell_volume 841.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1008196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 2 a 0. 0. 0. 1. 0 d
Ti2 Ti0 4 i 0.02289(24) 0.01798(17) 0.07288(3) 1. 0 d
Ti3 Ti0 4 i 0.05373(23) 0.05037(16) 0.14620(3) 1. 0 d
Ti4 Ti0 4 i 0.09013(23) 0.04081(16) 0.22389(3) 1. 0 d
Ti5 Ti0 2 c 0. 0.5 0. 1. 0 d
Ti6 Ti0 4 i 0.02534(24) 0.51812(17) 0.07388(4) 1. 0 d
Ti7 Ti0 4 i 0.04851(23) 0.54356(16) 0.14797(3) 1. 0 d
Ti8 Ti0 4 i 0.09374(23) 0.54566(16) 0.22168(3) 1. 0 d
O1 O0 4 i -0.0163(9) 0.6883(6) 0.02573(13) 1. 0 d
O2 O0 4 i -0.0101(9) 0.6993(6) 0.10149(14) 1. 0 d
O3 O0 4 i -0.0736(9) 0.6742(6) 0.18849(13) 1. 0 d
O4 O0 4 i 0.0306(9) 0.3227(6) 0.04987(13) 1. 0 d
O5 O0 4 i 0.0594(9) 0.3402(6) 0.12404(13) 1. 0 d
O6 O0 4 i 0.0336(9) 0.3155(6) 0.20471(13) 1. 0 d
O7 O0 4 i 0.6002(9) 0.8098(6) 0.00662(13) 1. 0 d
O8 O0 4 i 0.6147(9) 0.8255(6) 0.08371(14) 1. 0 d
O9 O0 4 i 0.6411(9) 0.8441(6) 0.15710(13) 1. 0 d
O10 O0 4 i 0.6219(9) 0.8418(6) 0.23535(13) 1. 0 d
O11 O0 4 i 0.4061(9) 0.1927(6) 0.07037(13) 1. 0 d
O12 O0 4 i 0.4158(9) 0.1926(6) 0.14683(13) 1. 0 d
O13 O0 4 i 0.4448(9) 0.1816(6) 0.22180(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
|
1008197.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008197
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 281
_journal_paper_doi 10.1016/0022-4596(82)90374-7
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'TI8 O15'
_chemical_formula_sum 'O15 Ti8'
_chemical_name_systematic 'TITANIUM OXIDE (8/15)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M 'I -1'
_cell_angle_alpha 66.54(1)
_cell_angle_beta 57.18(1)
_cell_angle_gamma 108.51(1)
_cell_formula_units_Z 4
_cell_length_a 5.526(1)
_cell_length_b 7.133(1)
_cell_length_c 44.059(6)
_cell_volume 966.9
_refine_ls_R_factor_all 0.03
_cod_database_code 1008197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 i 0.00490(17) 0.00533(12) 0.032340(21) 1. 0 d
Ti2 Ti0 4 i 0.03156(16) 0.02307(11) 0.095800(19) 1. 0 d
Ti3 Ti0 4 i 0.05726(15) 0.05485(10) 0.159760(19) 1. 0 d
Ti4 Ti0 4 i 0.09216(15) 0.04119(10) 0.227220(19) 1. 0 d
Ti5 Ti0 4 i 0.01200(17) 0.50575(12) 0.032360(21) 1. 0 d
Ti6 Ti0 4 i 0.03377(16) 0.52580(11) 0.09657(2) 1. 0 d
Ti7 Ti0 4 i 0.05330(15) 0.54622(10) 0.161410(19) 1. 0 d
Ti8 Ti0 4 i 0.09541(15) 0.54753(10) 0.225200(19) 1. 0 d
O1 O0 4 i 0.9921(6) 0.6946(4) 0.05492(8) 1. 0 d
O2 O0 4 i 0.9960(6) 0.7047(4) 0.12063(8) 1. 0 d
O3 O0 4 i 0.9271(6) 0.6759(4) 0.19678(8) 1. 0 d
O4 O0 4 i 0.0128(6) 0.3120(4) 0.01151(8) 1. 0 d
O5 O0 4 i 0.0328(6) 0.3263(4) 0.07661(8) 1. 0 d
O6 O0 4 i 0.0627(6) 0.3430(4) 0.14043(8) 1. 0 d
O7 O0 4 i 0.0346(6) 0.3147(4) 0.21074(8) 1. 0 d
O8 O0 4 i 0.6108(6) 0.8155(4) 0.03858(8) 1. 0 d
O9 O0 4 i 0.6231(16) 0.8305(4) 0.10511(8) 1. 0 d
O10 O0 4 i 0.6430(6) 0.8459(4) 0.16930(8) 1. 0 d
O11 O0 4 i 0.6215(6) 0.8429(4) 0.23719(8) 1. 0 d
O12 O0 4 i 0.4016(6) 0.1970(4) 0.02702(8) 1. 0 d
O13 O0 4 i 0.4108(6) 0.1977(4) 0.09383(8) 1. 0 d
O14 O0 4 i 0.4199(6) 0.1960(4) 0.16018(8) 1. 0 d
O15 O0 4 i 0.4458(6) 0.1826(4) 0.22525(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
|
1008198.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008198
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 273
_journal_page_last 281
_journal_paper_doi 10.1016/0022-4596(82)90374-7
_journal_volume 44
_journal_year 1982
_chemical_formula_structural 'TI9 O17'
_chemical_formula_sum 'O17 Ti9'
_chemical_name_systematic 'TITANIUM OXIDE (9/17)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M 'I -1'
_cell_angle_alpha 66.41(1)
_cell_angle_beta 57.20(1)
_cell_angle_gamma 108.53(1)
_cell_formula_units_Z 4
_cell_length_a 5.524(1)
_cell_length_b 7.142(1)
_cell_length_c 50.03(1)
_cell_volume 1094.7
_refine_ls_R_factor_all 0.025
_cod_database_code 1008198
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 2 a 0. 0. 0. 1. 0 d
Ti2 Ti0 4 i 0.01284(8) 0.01106(6) 0.057340(9) 1. 0 d
Ti3 Ti0 4 i 0.03725(8) 0.02811(6) 0.113550(9) 1. 0 d
Ti4 Ti0 4 i 0.06027(8) 0.05701(6) 0.170150(9) 1. 0 d
Ti5 Ti0 4 i 0.09266(8) 0.04166(6) 0.229840(9) 1. 0 d
Ti6 Ti0 2 c 0. 0.5 0. 1. 0 d
Ti7 Ti0 4 i 0.02191(8) 0.51380(6) 0.057080(9) 1. 0 d
Ti8 Ti0 4 i 0.03915(8) 0.52960(6) 0.114290(9) 1. 0 d
Ti9 Ti0 4 i 0.05638(8) 0.54882(6) 0.171600(9) 1. 0 d
Ti10 Ti0 4 i 0.09580(8) 0.54775(6) 0.228110(9) 1. 0 d
O1 O0 4 i 0.9956(3) 0.69378(24) 0.01865(3) 1. 0 d
O2 O0 4 i 0.9996(3) 0.70035(24) 0.07726(4) 1. 0 d
O3 O0 4 i 0.0026(3) 0.70937(25) 0.13528(4) 1. 0 d
O4 O0 4 i 0.9292(3) 0.67779(25) 0.20287(4) 1. 0 d
O5 O0 4 i 0.0144(3) 0.31481(24) 0.03964(3) 1. 0 d
O6 O0 4 i 0.0369(3) 0.33014(24) 0.09674(3) 1. 0 d
O7 O0 4 i 0.0655(3) 0.34573(24) 0.15317(4) 1. 0 d
O8 O0 4 i 0.0366(3) 0.31665(24) 0.21516(3) 1. 0 d
O9 O0 4 i 0.6069(3) 0.80771(24) 0.00511(3) 1. 0 d
O10 O0 4 i 0.6180(3) 0.81943(25) 0.06302(3) 1. 0 d
O11 O0 4 i 0.6283(3) 0.83343(25) 0.12169(4) 1. 0 d
O12 O0 4 i 0.6456(3) 0.84786(25) 0.17851(4) 1. 0 d
O13 O0 4 i 0.6226(3) 0.84322(24) 0.23860(3) 1. 0 d
O14 O0 4 i 0.4057(3) 0.20318(25) 0.05274(3) 1. 0 d
O15 O0 4 i 0.4148(3) 0.20198(25) 0.11185(3) 1. 0 d
O16 O0 4 i 0.4225(3) 0.19848(24) 0.17058(3) 1. 0 d
O17 O0 4 i 0.4479(3) 0.18366(25) 0.22803(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
|
1008199.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008199
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron Profile Refinement of the Structures of Li~2~ Sn O~3~ and Li~2~
Zr O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 170
_journal_page_last 179
_journal_paper_doi 10.1016/0022-4596(82)90273-0
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Li2 Sn O3'
_chemical_formula_sum 'Li2 O3 Sn'
_chemical_name_systematic 'Lithium trioxostannate'
_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 100.348(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.2889(2)
_cell_length_b 9.1872(3)
_cell_length_c 10.0260(3)
_cell_volume 479.2
_refine_ls_R_factor_all 0.0527
_cod_database_code 1008199
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
Sn1 Sn4+ 4 e 0. 0.418(1) 0.25 1. 0 d
Sn2 Sn4+ 4 e 0. 0.750(1) 0.25 1. 0 d
O1 O2- 8 f 0.1387(7) 0.2610(7) 0.1339(3) 1. 0 d
O2 O2- 8 f 0.1118(6) 0.5853(7) 0.1340(2) 1. 0 d
O3 O2- 8 f 0.1343(6) 0.9078(7) 0.1322(3) 1. 0 d
Li1 Li1+ 8 f 0.231(2) 0.073(1) -0.0006(7) 1. 0 d
Li2 Li1+ 4 d 0.25 0.25 0.5 0.82(1) 0 d
Li3 Li1+ 4 e 0. 0.083(6) 0.25 0.788(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
O2- -2.000
Li1+ 1.000
|
1008200.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008200
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron Profile Refinement of the Structures of Li~2~ Sn O~3~ and Li~2~
Zr O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 170
_journal_page_last 179
_journal_paper_doi 10.1016/0022-4596(82)90273-0
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Li2 Zr O3'
_chemical_formula_sum 'Li2 O3 Zr'
_chemical_name_systematic 'Lithium zirconate'
_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 112.709(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4218(2)
_cell_length_b 9.0216(4)
_cell_length_c 5.4187(2)
_cell_volume 244.5
_refine_ls_R_factor_all 0.0501
_cod_depositor_comments
;
Changed mistyped cell angle gamma.
Original value: 90.44
With regard to the monoclinic crystal system and unique axis b, this angle
must be exactly 90.0 deg.
Holger Putz
2010.05.06
;
_cod_database_code 1008200
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
Zr1 Zr4+ 4 e 0. 0.0916(5) 0.25 1. 0 d
O1 O2- 4 d 0.25 0.25 0.5 1. 0 d
O2 O2- 8 f 0.2721(4) 0.5754(3) 0.4863(4) 1. 0 d
Li1 Li1+ 4 e 0. 0.423(2) 0.25 0.90(1) 0 d
Li2 Li1+ 4 e 0. 0.742(2) 0.25 0.92(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
O2- -2.000
Li1+ 1.000
|
1008201.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008201
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structural Chemistry of Magneli Phases Ti~n~O~2n-1~ (4<=n<=9).
III.Valence Ordering of Titanium in Ti~6~ O~11~ at 130K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 6
_journal_page_last 15
_journal_paper_doi 10.1016/0022-4596(83)90034-8
_journal_volume 47
_journal_year 1983
_chemical_formula_structural 'Ti6 O11'
_chemical_formula_sum 'O11 Ti6'
_chemical_name_systematic 'Titanium oxide (6/11)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 98.29(1)
_cell_angle_beta 105.52(1)
_cell_angle_gamma 107.79(1)
_cell_formula_units_Z 6
_cell_length_a 7.517(1)
_cell_length_b 11.986(2)
_cell_length_c 13.397(2)
_cell_volume 1073.3
_refine_ls_R_factor_all 0.052
_cod_database_code 1008201
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
Ti1 Ti4+ 2 i 0.13727(22) 0.02810(14) 0.94161(12) 1. 0 d
Ti2 Ti4+ 2 i 0.42566(21) 0.08682(14) 0.83037(11) 1. 0 d
Ti3 Ti4+ 2 i 0.29914(21) 0.87112(14) 0.30832(12) 1. 0 d
Ti4 Ti4+ 2 i 0.36417(21) 0.80428(14) 0.89146(12) 1. 0 d
Ti5 Ti4+ 2 i 0.07259(21) 0.74813(14) 0.00701(12) 1. 0 d
Ti6 Ti4+ 2 i 0.19372(21) 0.30203(14) 0.86303(12) 1. 0 d
Ti7 Ti4+ 2 i 0.13500(21) 0.35851(14) 0.27662(12) 1. 0 d
Ti8 Ti4+ 2 i 0.43417(21) 0.41556(14) 0.16243(12) 1. 0 d
Ti9 Ti4+ 2 i 0.30186(21) 0.52800(14) 0.97175(12) 1. 0 d
Ti10 Ti4+ 2 i 0.36228(22) 0.47360(14) 0.55788(12) 1. 0 d
Ti11 Ti4+ 2 i 0.07015(21) 0.41260(14) 0.67031(12) 1. 0 d
Ti12 Ti4+ 2 i 0.19846(21) 0.62583(14) 0.19053(12) 1. 0 d
Ti13 Ti4+ 2 i 0.14076(21) 0.69396(14) 0.61097(12) 1. 0 d
Ti14 Ti4+ 2 i 0.43219(21) 0.75229(14) 0.49713(12) 1. 0 d
Ti15 Ti4+ 2 i 0.30548(21) 0.20666(14) 0.64345(12) 1. 0 d
Ti16 Ti4+ 2 i 0.35060(21) 0.13546(14) 0.22563(12) 1. 0 d
Ti17 Ti4+ 2 i 0.06690(21) 0.07884(14) 0.34509(11) 1. 0 d
Ti18 Ti4+ 2 i 0.19441(21) 0.96193(14) 0.53274(11) 1. 0 d
O1 O2- 2 i 0.0838(8) 0.7134(5) 0.8646(4) 1. 0 d
O2 O2- 2 i 0.1993(8) 0.3650(5) 0.0153(5) 1. 0 d
O3 O2- 2 i 0.3610(8) 0.1046(5) 0.0807(4) 1. 0 d
O4 O2- 2 i 0.3583(8) 0.8376(5) 0.0391(4) 1. 0 d
O5 O2- 2 i 0.0971(8) 0.7748(5) 0.1665(4) 1. 0 d
O6 O2- 2 i 0.0175(8) 0.8912(5) 0.0011(5) 1. 0 d
O7 O2- 2 i 0.2680(8) 0.1650(5) 0.8836(4) 1. 0 d
O8 O2- 2 i 0.4557(8) 0.7668(5) 0.2349(4) 1. 0 d
O9 O2- 2 i 0.3033(8) 0.9540(5) 0.8769(4) 1. 0 d
O10 O2- 2 i 0.4250(8) 0.9872(5) 0.2459(4) 1. 0 d
O11 O2- 2 i 0.1716(8) 0.9427(5) 0.3757(4) 1. 0 d
O12 O2- 2 i 0.0776(8) 0.3784(5) 0.5304(4) 1. 0 d
O13 O2- 2 i 0.2021(8) 0.6989(5) 0.3419(4) 1. 0 d
O14 O2- 2 i 0.3574(8) 0.4369(5) 0.4100(4) 1. 0 d
O15 O2- 2 i 0.3567(8) 0.5063(5) 0.7085(4) 1. 0 d
O16 O2- 2 i 0.0872(8) 0.4412(5) 0.8302(4) 1. 0 d
O17 O2- 2 i 0.0163(8) 0.5574(5) 0.6675(5) 1. 0 d
O18 O2- 2 i 0.2648(8) 0.4970(5) 0.2137(4) 1. 0 d
O19 O2- 2 i 0.4604(8) 0.4410(5) 0.9018(4) 1. 0 d
O20 O2- 2 i 0.3015(8) 0.2858(5) 0.2099(4) 1. 0 d
O21 O2- 2 i 0.4271(8) 0.6580(5) 0.9113(4) 1. 0 d
O22 O2- 2 i 0.1691(8) 0.6107(5) 0.0455(4) 1. 0 d
O23 O2- 2 i 0.0800(8) 0.0459(5) 0.1943(4) 1. 0 d
O24 O2- 2 i 0.2143(8) 0.0416(5) 0.6825(4) 1. 0 d
O25 O2- 2 i 0.3622(8) 0.7732(5) 0.7466(4) 1. 0 d
O26 O2- 2 i 0.3619(8) 0.1737(5) 0.3746(4) 1. 0 d
O27 O2- 2 i 0.1047(8) 0.1092(5) 0.5044(5) 1. 0 d
O28 O2- 2 i 0.0164(8) 0.2256(5) 0.3331(5) 1. 0 d
O29 O2- 2 i 0.2264(8) 0.8276(5) 0.5463(4) 1. 0 d
O30 O2- 2 i 0.4664(8) 0.1084(5) 0.5728(4) 1. 0 d
O31 O2- 2 i 0.3008(8) 0.6189(5) 0.5406(4) 1. 0 d
O32 O2- 2 i 0.4257(8) 0.3229(5) 0.5792(4) 1. 0 d
O33 O2- 2 i 0.1711(8) 0.2777(5) 0.7087(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.667
O2- -2.000
|
1008202.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008202
loop_
_publ_author_name
'Boudjada, N'
'Boudjada, A'
'Guitel, J C'
_publ_section_title
;
Structure du Trimetaphosphate-Tellurate d'Ammonium, 2(N H~4~)~3~ P~3~
O~9~ * Te (O H)~6~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 656
_journal_page_last 658
_journal_volume 39
_journal_year 1983
_chemical_formula_structural '((N H4)3 P3 O9)2 Te (O H)6'
_chemical_formula_sum 'H30 N6 O24 P6 Te'
_chemical_name_systematic
;
Hexaammonium cyclo-triphosphate telluric acid
;
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 11.16
_cell_length_b 11.16
_cell_length_c 17.86
_cell_volume 1926.4
_refine_ls_R_factor_all 0.019
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 3 a 0. 0. 0. 1. 0 d
P1 P5+ 18 f 0.20190(4) 0.50377(4) -0.00126(3) 1. 0 d
O1 O2- 18 f 0.1516(1) 0.0334(1) 0.06325(8) 1. 0 d
O2 O2- 18 f 0.2705(1) 0.0543(1) 0.38786(8) 1. 0 d
O3 O2- 18 f 0.1126(1) 0.1397(1) 0.35261(8) 1. 0 d
O4 O2- 18 f 0.3694(1) 0.5092(1) 0.41542(8) 1. 0 d
N1 N3- 18 f 0.2375(2) 0.2717(2) 0.1607(1) 1. 0 d
H1 H1+ 18 f 0.183(3) -0.006(3) 0.055(2) 1. 0 d
H2 H1+ 18 f 0.389(3) 0.001(3) 0.135(2) 1. 0 d
H3 H1+ 18 f 0.357(3) 0.060(3) 0.205(2) 1. 0 d
H4 H1+ 18 f 0.196(4) 0.311(4) 0.123(2) 1. 0 d
H5 H1+ 18 f 0.148(3) 0.475(3) 0.489(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008203.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008203
loop_
_publ_author_name
'Chaudouet, P'
'Madar, R'
'Fruchart, R'
_publ_section_title
;
Etude de nouveaux pnictures ternaires de metaux de transition
isostructuraux des phases G, Ni~16~ Mn~6~ P~7~, Ni~16~ Mn~6~
As~7~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 713
_journal_page_last 719
_journal_paper_doi 10.1016/0025-5408(83)90098-3
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Ni16 Mn6 P7'
_chemical_formula_sum 'Mn6 Ni16 P7'
_chemical_name_systematic 'Nickel manganese phosphide (16/6/7)'
_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 11.0310(5)
_cell_length_b 11.0310(5)
_cell_length_c 11.0310(5)
_cell_volume 1342.3
_refine_ls_R_factor_all 0.093
_cod_database_code 1008203
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
P1 P0 4 b 0.5 0.5 0.5 1. 0 d
P2 P0 24 d 0. 0.25 0.25 1. 0 d
Mn1 Mn0 24 e 0.199(3) 0. 0. 1. 0 d
Ni1 Ni0 32 f 0.165(1) 0.165(1) 0.165(1) 1. 0 d
Ni2 Ni0 32 f 0.381(1) 0.381(1) 0.381(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P0 0.000
Mn0 0.000
Ni0 0.000
|
1008204.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008204
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
'Maurin, M'
_publ_section_title
;
Sur les Chalcogeno-iodures d'antimoine SbXI (X=S,Se,Te):Structures et
spectroscopie Moessbauer de ^121^Sb
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 272
_journal_page_last 283
_journal_paper_doi 10.1016/0022-4596(83)90082-8
_journal_volume 48
_journal_year 1983
_chemical_formula_structural 'Sb Se I'
_chemical_formula_sum 'I Sb Se'
_chemical_name_systematic 'Antimony selenide iodide'
_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 8.698(2)
_cell_length_b 4.127(1)
_cell_length_c 10.412(2)
_cell_volume 373.8
_refine_ls_R_factor_all 0.021
_cod_database_code 1008204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.0221(5) 0. -0.0015(4) 0.0256(5) 0. 0.0263(5)
Se1 0.0147(6) 0. 0.0008(4) 0.0166(6) 0. 0.0162(7)
I1 0.0264(4) 0. -0.0010(4) 0.0184(4) 0. 0.0193(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
Sb1 Sb3+ 4 c 0.1183(1) 0.25 0.1285(1) 1. 0 d
Se1 Se2- 4 c 0.8346(1) 0.25 0.0482(1) 1. 0 d
I1 I1- 4 c 0.5156(1) 0.25 0.8265(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Se2- -2.000
I1- -1.000
|
1008205.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008205
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
'Maurin, M'
_publ_section_title
;
Sur les Chalcogeno-iodures d'antimoine SbXI (X=S,Se,Te):Structures et
spectroscopie Moessbauer de ^121^Sb
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 272
_journal_page_last 283
_journal_paper_doi 10.1016/0022-4596(83)90082-8
_journal_volume 48
_journal_year 1983
_chemical_formula_structural 'Sb Te I'
_chemical_formula_sum 'I Sb Te'
_chemical_name_systematic 'Antimony telluride iodide'
_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 107.22(5)
_cell_angle_beta 106.18(4)
_cell_angle_gamma 77.19(3)
_cell_formula_units_Z 2
_cell_length_a 7.570(3)
_cell_length_b 7.159(3)
_cell_length_c 4.228(3)
_cell_volume 207.8
_refine_ls_R_factor_all 0.035
_cod_database_code 1008205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.0135(3) -0.0002(2) 0.0017(3) 0.0272(2) 0.0042(3) 0.0216(3)
Te1 0.0182(3) -0.0004(2) 0.0025(1) 0.0161(2) 0.0026(1) 0.0180(3)
I1 0.0213(3) -0.0013(2) 0.0027(1) 0.0198(2) 0.0029(3) 0.0196(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
Sb1 Sb3+ 2 i 0.75337(8) 0.51507(2) 0.1342(2) 1. 0 d
Te1 Te2- 2 i 0.09445(8) 0.25352(8) 0.1740(1) 1. 0 d
I1 I1- 2 i 0.63647(8) 0.20036(9) 0.4184(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Te2- -2.000
I1- -1.000
|
1008206.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-18 23:47:55 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008206
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
_publ_section_title
;
Crystal Chemistry of Some Addition Compounds of Alkali Iodates with
Telluric Acid
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 368
_journal_page_last 378
_journal_paper_doi 10.1016/S0022-4596(83)80015-2
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'K I O3 Te (O H)6'
_chemical_formula_sum 'H6 I K O9 Te'
_chemical_name_systematic 'Potassium iodate telluric acid'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2n -2ac'
_symmetry_space_group_name_H-M 'P c 21 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.22(1)
_cell_length_b 6.696(3)
_cell_length_c 8.672(5)
_cell_volume 825.7
_refine_ls_R_factor_all 0.047
_cod_database_code 1008206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I5+ 4 a 0.75960(3) 0.0074(2) 0.36542(6) 1. 0 d
Te1 Te6+ 4 a 0.08053(4) 0. 0.22241(6) 1. 0 d
K1 K1+ 4 a 0.0954(2) 0.0162(5) 0.7209(3) 1. 0 d
O1 O2- 4 a 0.1423(5) -0.021(1) 0.0276(8) 1. 1 d
O2 O2- 4 a 0.0211(5) 0.036(1) 0.4201(9) 1. 1 d
O3 O2- 4 a 0.4744(6) 0.369(2) 0.3618(11) 1. 1 d
O4 O2- 4 a 0.1897(6) 0.128(2) 0.3024(11) 1. 1 d
O5 O2- 4 a 0.0280(8) 0.255(2) 0.1623(12) 1. 1 d
O6 O2- 4 a 0.6257(7) 0.242(1) 0.2227(10) 1. 1 d
O7 O2- 4 a 0.3067(5) 0.526(2) 0.3272(8) 1. 0 d
O8 O2- 4 a 0.2985(7) 0.260(2) 0.0637(12) 1. 0 d
O9 O2- 4 a 0.3493(7) 0.656(2) 0.0539(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
Te6+ 6.000
K1+ 1.000
O2- -2.000
|
1008207.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008207
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal Chemistry of Some Addition Compounds of Alkali Iodates with
Telluric Acid
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 368
_journal_page_last 378
_journal_paper_doi 10.1016/S0022-4596(83)80015-2
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'N H4 I O3 Te (O H)6 (H2 O)'
_chemical_formula_sum 'H12 I N O10 Te'
_chemical_name_systematic 'Ammonium iodate telluric acid'
_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 88.84(5)
_cell_angle_beta 90.81(5)
_cell_angle_gamma 104.48(5)
_cell_formula_units_Z 2
_cell_length_a 10.97(1)
_cell_length_b 6.916(5)
_cell_length_c 6.550(4)
_cell_volume 481.0
_refine_ls_R_factor_all 0.046
_cod_database_code 1008207
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I5+ 2 i 0.78437(4) 0.22754(6) 0.21609(6) 1. 0 d
Te1 Te6+ 2 i 0.30046(4) 0.41653(6) 0.28120(6) 1. 0 d
N1 N3- 2 i -0.0035(7) 0.815(1) 0.246(1) 1. 4 d
O1 O2- 2 i 0.2441(5) 0.6494(8) 0.2067(8) 1. 1 d
O2 O2- 2 i 0.4742(5) 0.5552(9) 0.2313(10) 1. 1 d
O3 O2- 2 i 0.3630(5) 0.1909(8) 0.3553(9) 1. 1 d
O4 O2- 2 i 0.3173(6) 0.5105(9) 0.5556(8) 1. 1 d
O5 O2- 2 i 0.2875(7) 0.3538(9) -0.0016(8) 1. 1 d
O6 O2- 2 i 0.1335(6) 0.2623(9) 0.3353(10) 1. 1 d
O7 O2- 2 i 0.1776(5) 0.9718(8) 0.9223(9) 1. 0 d
O8 O2- 2 i 0.0647(5) 0.5981(9) 0.7827(10) 1. 0 d
O9 O2- 2 i 0.2113(6) 0.8744(8) 0.5271(8) 1. 0 d
O10 O2- 2 i 0.4704(6) 0.0172(10) 0.7944(11) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
Te6+ 6.000
N3- -3.000
O2- -2.000
|
1008208.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 04:11:18 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008208
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal Chemistry of Some Addition Compounds of Alkali Iodates with
Telluric Acid
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 368
_journal_page_last 378
_journal_paper_doi 10.1016/S0022-4596(83)80015-2
_journal_volume 49
_journal_year 1983
_chemical_formula_structural '(K I O3)2 Te (O H)6'
_chemical_formula_sum 'H6 I2 K2 O12 Te'
_chemical_name_systematic 'Bis(potassium iodate) telluric acid'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 6.482(5)
_cell_length_b 6.482(5)
_cell_length_c 25.664(8)
_cell_volume 933.8
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 3 a 0. 0. 0. 1. 0 d
I1 I5+ 6 c 0. 0. 0.17835(2) 1. 0 d
K1 K1+ 6 c 0. 0. 0.4047(1) 1. 0 d
O1 O2- 18 f 0.2550(6) 0.0219(6) 0.0413(2) 1. 1 d
O2 O2- 18 f 0.2444(5) -0.0048(5) 0.2110(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
I5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1008209.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008209
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, B'
'Fourcade, R'
_publ_section_title
;
Sur un nouveau compose doubleur de frequence, synthese, et structure du
nitrate-bis-nitratotrifluoroantimonate de potassium K~2~ Sb F~3~ (N
O~3~)~2~ * K N O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 79
_journal_page_last 85
_journal_paper_doi 10.1016/0022-4596(83)90234-7
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'K3 Sb F3 (N O3)3'
_chemical_formula_sum 'F3 K3 N3 O9 Sb'
_chemical_name_systematic
;
Potassium trifluorobis(nitrato)antimonate(III) nitrate
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.500(5)
_cell_length_b 13.877(5)
_cell_length_c 7.236(5)
_cell_volume 1154.8
_exptl_crystal_density_meas 2.75
_refine_ls_R_factor_all 0.045
_cod_database_code 1008209
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.0280(8) 0. 0. 0.0314(2) 0.0021(5) 0.0225(3)
K1 0.0287(5) .000(6) 0.004(1) 0.0354(7) -0.002(1) 0.0362(6)
K2 0.0270(7) 0. 0. 0.0398(9) .000(3) 0.039(1)
F1 0.034(1) -0.001(4) 0.001(4) 0.040(2) 0.003(3) 0.040(4)
F2 0.036(3) 0. 0. 0.054(4) 0.013(5) 0.031(3)
O1 0.031(3) 0.001(2) -0.009(5) 0.045(4) -0.019(5) 0.052(9)
O2 0.098(9) 0.001(1) 0. 0.103(9) 0. 0.026(5)
O3 0.067(6) 0.004(3) -0.004(6) 0.028(3) 0.005(5) 0.039(6)
O4 0.039(4) 0.008(8) 0.012(6) 0.059(6) 0.010(7) 0.061(7)
O5 0.100(9) -0.02(2) -0.09(2) 0.021(2) -0.003(9) 0.170(9)
N1 0.050(5) 0. 0. 0.033(3) 0.004(7) 0.028(3)
N2 0.034(3) .00(2) .000(4) 0.031(3) -0.005(4) 0.034(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
Sb1 Sb3+ 4 a 0.5 0.3619(1) 0.653 1. 0 d
K1 K1+ 8 b 0.2084(1) 0.1737(1) 0.7294(3) 1. 0 d
K2 K1+ 4 a 0. 0.4067(2) 0.9994(6) 1. 0 d
F1 F1- 8 b 0.3869(4) 0.2703(3) 0.5557(8) 1. 0 d
F2 F1- 4 a 0.5 0.4163(5) 0.411(1) 1. 0 d
O1 O2- 8 b 0.1821(4) 0.0335(4) 0.131(1) 1. 0 d
O2 O2- 4 a 0. 0.281(1) 0.672(2) 1. 0 d
O3 O2- 8 b 0.7537(7) 0.3737(4) 0.844(1) 1. 0 d
O4 O2- 8 b 0.6535(5) 0.9997(3) 0.755(1) 1. 0 d
O5 O2- 8 b 0.406(1) 0.197(2) 0.937(3) 1. 0 d
N1 N5+ 4 a 0.5 0.1970(7) 0.008(1) 1. 0 d
N2 N5+ 8 b 0.2610(6) 0.0541(4) 0.245(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
K1+ 1.000
F1- -1.000
O2- -2.000
N5+ 5.000
|
1008210.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008210
loop_
_publ_author_name
'Obradors, X'
'Collomb, A'
'Pannetier, J'
'Isalgue, A'
'Tejada, J'
'Joubert, J C'
_publ_section_title
;
Crystal structure and cationic distribution of Ba Fe~4~ Ti~2~ O~11~ R-
type hexagonal ferrite
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1543
_journal_page_last 1553
_journal_paper_doi 10.1016/0025-5408(83)90196-4
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Ba Fe4 Ti2 O11'
_chemical_formula_sum 'Ba Fe4 O11 Ti2'
_chemical_name_systematic 'Barium tetrairon(III) dititanium oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.843(1)
_cell_length_b 5.843(1)
_cell_length_c 13.608(2)
_cell_volume 402.3
_refine_ls_R_factor_all 0.022
_cod_database_code 1008210
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
Ba1 Ba2+ 2 c 0.3333 0.6667 0.25 1. 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 0.778(3) 0.5 0 d
Fe2 Fe3+ 4 e 0. 0. 0.139(3) 0.55(1) 0 d
Ti1 Ti4+ 4 e 0. 0. 0.139(3) 0.45(1) 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.63(1) 0 d
Ti2 Ti4+ 6 g 0.5 0. 0. 0.37(1) 0 d
O1 O2- 4 f 0.3333 0.6667 0.582(2) 1. 0 d
O2 O2- 6 h 0.849(2) 0.698(4) 0.25 1. 0 d
O3 O2- 12 k 0.175(2) 0.350(4) 0.082(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1008211.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-14 10:08:32 +0200 (Tue, 14 Jan 2025) $
#$Revision: 297310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008211
loop_
_publ_author_name
'Levy, J. H.'
'Taylor, J. C.'
'Waugh, A. B.'
_publ_section_title
;
Neutron powder structural studies of U F~6~, Mo F~6~ and W F~6~ at 77 K
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/S0022-1139(00)81276-2
_journal_volume 23
_journal_year 1983
_chemical_formula_structural 'U F6'
_chemical_formula_sum 'F6 U'
_chemical_name_systematic 'Uranium(VI) hexafluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.654(3)
_cell_length_b 8.776(4)
_cell_length_c 5.084(3)
_cell_volume 430.7
_refine_ls_R_factor_all 0.058
_cod_database_code 1008211
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
U1 U6+ 4 c 0.1306(7) 0.25 0.075 1. 0 d
F1 F1- 4 c 0.0054(13) 0.25 -0.2417(20) 1. 0 d
F2 F1- 4 c 0.2518(13) 0.25 0.3915(52) 1. 0 d
F3 F1- 8 d 0.0049(9) 0.0854(10) 0.2326(14) 1. 0 d
F4 F1- 8 d 0.2508(8) 0.0851(18) -0.0758(57) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-14T10:06:05+02:00
;
Updated bibliographic information. Updated the '_chemical_name_systematic'
data item value.
;
|
1008212.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-14 10:08:32 +0200 (Tue, 14 Jan 2025) $
#$Revision: 297310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008212
loop_
_publ_author_name
'Levy, J. H.'
'Taylor, J. C.'
'Waugh, A. B.'
_publ_section_title
;
Neutron powder structural studies of U F~6~, Mo F~6~ and W F~6~ at 77 K
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/S0022-1139(00)81276-2
_journal_volume 23
_journal_year 1983
_chemical_formula_structural 'Mo F6'
_chemical_formula_sum 'F6 Mo'
_chemical_name_systematic 'Molybdenum hexafluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.387(3)
_cell_length_b 8.530(3)
_cell_length_c 4.953(3)
_cell_volume 396.6
_cod_database_code 1008212
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
Mo1 Mo6+ 4 c 0.1285(10) 0.25 0.0856(28) 1. 0 d
F1 F1- 4 c 0.0115(9) 0.25 -0.2086(19) 1. 0 d
F2 F1- 4 c -0.2033(28) 0.25 0.2441(18) 1. 0 d
F3 F1- 8 d 0.017(1) 0.0993(10) 0.2423(16) 1. 0 d
F4 F1- 8 d 0.2375(16) 0.1047(21) -0.0706(35) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-14T10:06:05+02:00
;
Updated bibliographic information. Updated the '_chemical_name_systematic'
data item value.
;
|
1008213.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-14 10:08:32 +0200 (Tue, 14 Jan 2025) $
#$Revision: 297310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008213
loop_
_publ_author_name
'Levy, J. H.'
'Taylor, J. C.'
'Waugh, A. B.'
_publ_section_title
;
Neutron powder structural studies of U F~6~, Mo F~6~ and W F~6~ at 77 K
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/S0022-1139(00)81276-2
_journal_volume 23
_journal_year 1983
_chemical_formula_structural 'W F6'
_chemical_formula_sum 'F6 W'
_chemical_name_systematic 'Tungsten hexafluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.422(2)
_cell_length_b 8.569(2)
_cell_length_c 4.980(2)
_cell_volume 402.1
_refine_ls_R_factor_all 0.058
_cod_database_code 1008213
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
W1 W6+ 4 c 0.1278(10) 0.25 0.0856(28) 1. 0 d
F1 F1- 4 c 0.0115(9) 0.25 -0.2086(19) 1. 0 d
F2 F1- 4 c 0.2432(11) 0.25 0.3695(26) 1. 0 d
F3 F1- 8 d 0.0177(6) 0.0979(7) 0.2381(12) 1. 0 d
F4 F1- 8 d 0.2387(6) 0.0932(14) -0.0624(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-14T10:06:05+02:00
;
Updated bibliographic information. Updated the '_chemical_name_systematic'
data item value.
;
|
1008214.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008214
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal Structure of Zinc-tetrametaphosphate Octahydrate: Zn~2~ P~4~
O~12~ (H~2~ O)~8~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 231
_journal_page_last 237
_journal_paper_doi 10.1002/zaac.19835030825
_journal_volume 503
_journal_year 1983
_chemical_formula_structural 'Zn2 P4 O12 (H2 O)8'
_chemical_formula_sum 'H16 O20 P4 Zn2'
_chemical_name_systematic 'Dizinc cyclo-tetraphosphate octahydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.09(5)
_cell_angle_beta 105.99(5)
_cell_angle_gamma 100.49(5)
_cell_formula_units_Z 1
_cell_length_a 8.610(5)
_cell_length_b 7.137(5)
_cell_length_c 7.108(5)
_cell_volume 407.2
_refine_ls_R_factor_all 0.031
_cod_database_code 1008214
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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 e 0.5 0.5 0. 1. 0 d
P1 P5+ 2 i 0.9156(1) 0.6643(1) 0.2595(1) 1. 0 d
P2 P5+ 2 i 0.1309(1) 0.3941(1) 0.3488(1) 1. 0 d
O1 O2- 2 i 0.9786(4) 0.4705(4) 0.2209(4) 1. 0 d
O2 O2- 2 i 0.9480(3) 0.6994(4) 0.4945(4) 1. 0 d
O3 O2- 2 i 0.0282(3) 0.8304(4) 0.2212(4) 1. 0 d
O4 O2- 2 i 0.7371(3) 0.6626(5) 0.1536(5) 1. 0 d
O5 O2- 2 i 0.2742(3) 0.5585(4) 0.4473(4) 1. 0 d
O6 O2- 2 i 0.1572(3) 0.2335(4) 0.2190(4) 1. 0 d
O7 O2- 2 i 0.7837(4) 0.0575(5) 0.0507(4) 1. 0 d
O8 O2- 2 i 0.4255(4) 0.7165(5) 0.1792(4) 1. 0 d
O9 O2- 2 i 0.4894(4) 0.3088(5) 0.1986(4) 1. 0 d
O10 O2- 2 i 0.6938(5) 0.0121(5) 0.4134(6) 1. 0 d
H1 H1+ 2 i 0.724(7) 0.118(9) -0.012(9) 1. 0 d
H2 H1+ 2 i 0.766(7) 0.033(8) 0.144(8) 1. 0 d
H3 H1+ 2 i 0.490(6) 0.801(8) 0.242(8) 1. 0 d
H4 H1+ 2 i 0.391(7) 0.688(9) 0.257(9) 1. 0 d
H5 H1+ 2 i 0.418(8) 0.261(9) 0.167(10) 1. 0 d
H6 H1+ 2 i 0.559(9) 0.378(10) 0.314(11) 1. 0 d
H7 H1+ 2 i 0.668(9) 0.113(11) 0.431(11) 1. 0 d
H8 H1+ 2 i 0.752(11) -0.006(13) 0.525(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008215.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008215
loop_
_publ_author_name
'Bertaut, E F'
'Corliss, L'
'Forrat, F'
'Aleonard, R'
'Pauthenet, R'
_publ_section_title
;
Etude de niobates et tantalates de metaux transition bivalents
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 234
_journal_page_last 251
_journal_paper_doi 10.1016/0022-3697(61)90103-2
_journal_volume 21
_journal_year 1961
_chemical_formula_structural 'Nb2 Co4 O9'
_chemical_formula_sum 'Co4 Nb2 O9'
_chemical_name_systematic 'Cobalt oxoniobate'
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.177
_cell_length_b 5.177
_cell_length_c 14.168
_cell_volume 328.8
_cod_database_code 1008215
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 c 0. 0. 0.36 1. 0 d
Co1 Co2+ 4 d 0.3333 0.6667 0.027 1. 0 d
Co2 Co2+ 4 d 0.3333 0.6667 0.307 1. 0 d
O1 O2- 6 f 0.305 0. 0.25 1. 0 d
O2 O2- 12 g 0.333 0.295 0.0833 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Co2+ 2.000
O2- -2.000
|
1008216.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008216
loop_
_publ_author_name
'Bertaut, E F'
'Corliss, L'
'Forrat, F'
'Aleonard, R'
'Pauthenet, R'
_publ_section_title
;
Etude de niobates et tantalates de metaux transition bivalents
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 234
_journal_page_last 251
_journal_paper_doi 10.1016/0022-3697(61)90103-2
_journal_volume 21
_journal_year 1961
_chemical_formula_structural 'Nb2 Mn4 O9'
_chemical_formula_sum 'Mn4 Nb2 O9'
_chemical_name_systematic 'Manganese niobate'
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.335
_cell_length_b 5.335
_cell_length_c 14.32
_cell_volume 353.0
_cod_database_code 1008216
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 c 0. 0. 0.3575 1. 0 d
Mn1 Mn2+ 4 d 0.3333 0.6667 0.0181 1. 0 d
Mn2 Mn2+ 4 d 0.3333 0.6667 0.297 1. 0 d
O1 O2- 6 f 0.3 0. 0.25 1. 0 d
O2 O2- 12 g 0.334 0.295 0.0884 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Mn2+ 2.000
O2- -2.000
|
1008217.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008217
loop_
_publ_author_name
'Klemm, W'
'Klein, H A'
_publ_section_title Lanthanoxyfluorid
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 167
_journal_page_last 171
_journal_paper_doi 10.1002/zaac.19412480207
_journal_volume 248
_journal_year 1941
_chemical_formula_structural 'La O F'
_chemical_formula_sum 'F La O'
_chemical_name_systematic 'Lanthanum oxide fluoride'
_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 5.756(3)
_cell_length_b 5.756
_cell_length_c 5.756
_cell_volume 190.7
_cod_database_code 1008217
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
La1 La3+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.5 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
O2- -2.000
F1- -1.000
|
1008218.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008218
loop_
_publ_author_name
'El Horr, N'
'Bagieu, M'
'Tordjman, I'
_publ_section_title
;
Structure d'un polyphosphate mixte de lithium et de potassium, Li K (P
O~3~)~2~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1597
_journal_page_last 1599
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Li K (P O3)2'
_chemical_formula_sum 'K Li O6 P2'
_chemical_name_systematic 'Lithium potassium catena-phosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 108.53(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.43(1)
_cell_length_b 5.512(5)
_cell_length_c 13.72(1)
_cell_volume 1106.4
_refine_ls_R_factor_all 0.031
_cod_database_code 1008218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0.14036(5) 0.1661(2) 0.87449(6) 1. 0 d
K2 K1+ 4 e 0.36795(5) 0.3244(2) 0.62533(6) 1. 0 d
P1 P5+ 4 e 0.48511(5) 0.1507(2) 0.35836(6) 1. 0 d
P2 P5+ 4 e 0.02067(5) 0.3312(2) 0.16069(6) 1. 0 d
P3 P5+ 4 e 0.19335(5) 0.1919(2) 0.14413(6) 1. 0 d
P4 P5+ 4 e 0.30705(5) 0.3163(2) 0.35469(6) 1. 0 d
O1 O2- 4 e 0.4784(2) 0.2563(5) 0.2472(2) 1. 0 d
O2 O2- 4 e 0.1169(1) 0.1888(5) 0.2008(2) 1. 0 d
O3 O2- 4 e 0.2817(2) 0.2765(6) 0.2338(2) 1. 0 d
O4 O2- 4 e 0.4164(1) 0.3374(5) 0.3848(2) 1. 0 d
O5 O2- 4 e 0.0517(2) 0.4012(5) 0.6509(2) 1. 0 d
O6 O2- 4 e 0.0777(2) 0.2976(6) 0.4283(2) 1. 0 d
O7 O2- 4 e 0.4613(2) 0.0963(5) 0.8329(2) 1. 0 d
O8 O2- 4 e 0.4627(2) 0.2806(5) 0.0649(2) 1. 0 d
O9 O2- 4 e 0.2935(2) 0.4410(5) 0.8855(2) 1. 0 d
O10 O2- 4 e 0.1730(2) 0.3849(5) 0.0651(2) 1. 0 d
O11 O2- 4 e 0.2238(2) 0.0575(5) 0.6244(2) 1. 0 d
O12 O2- 4 e 0.2836(2) 0.1001(5) 0.4044(2) 1. 0 d
Li1 Li1+ 4 e 0.1381(4) 0.317(1) 0.5721(5) 1. 0 d
Li2 Li1+ 4 e 0.3898(4) 0.197(1) 0.9308(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008219.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008219
loop_
_publ_author_name
'Collomb, A'
'Samaras, D'
'Buevoz, J L'
'Levy, J P'
'Joubert, J C'
_publ_section_title
;
Synthesis, composition-range and crystal structure of the Perovskite-
like ferrimagnet Y Cu~3~ Mn~4~ O~12~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 75
_journal_page_last 82
_journal_paper_doi 10.1016/0304-8853(83)90012-4
_journal_volume 40
_journal_year 1983
_chemical_formula_structural 'Y Cu3 Mn4 O12'
_chemical_formula_sum 'Cu3 Mn4 O12 Y'
_chemical_name_systematic 'Yttrium copper manganese oxide (1/3/4/12)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.2538(7)
_cell_length_b 7.2538
_cell_length_c 7.2538
_cell_volume 381.7
_refine_ls_R_factor_all 0.04
_cod_database_code 1008219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Mn1 Mn4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.3005(3) 0.1799(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Cu2+ 2.000
Mn4+ 3.750
O2- -2.000
|
1008220.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008220
loop_
_publ_author_name
'Collomb, A'
'Samaras, D'
'Buevoz, J L'
'Levy, J P'
'Joubert, J C'
_publ_section_title
;
Synthesis, composition-ranqe and crystal structure of the Perovskite-
like ferrimagnet Y Cu~3~ Mn~4~ O~12~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 75
_journal_page_last 82
_journal_paper_doi 10.1016/0304-8853(83)90012-4
_journal_volume 40
_journal_year 1983
_chemical_formula_structural 'Y Cu3 Mn4 O12'
_chemical_formula_sum 'Cu3 Mn4 O12 Y'
_chemical_name_systematic 'Yttrium copper manganese oxide (1/3/4/12)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.275(1)
_cell_length_b 7.275
_cell_length_c 7.275
_cell_volume 385.0
_cod_database_code 1008220
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Mn1 Mn4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.2988(2) 0.1784(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Cu2+ 2.000
Mn4+ 3.750
O2- -2.000
|
1008221.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008221
loop_
_publ_author_name
'Mayer, I'
'Levy, E'
'Glasner, A'
_publ_section_title
;
The Crystal Structure of Eu S O~4~ and Eu C O~3~
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 1071
_journal_page_last 1072
_journal_paper_doi 10.1107/S0365110X64002699
_journal_volume 17
_journal_year 1964
_chemical_formula_structural 'Eu S O4'
_chemical_formula_sum 'Eu O4 S'
_chemical_name_systematic 'Europium(II) sulfate'
_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 8.333
_cell_length_b 5.326
_cell_length_c 6.861
_cell_volume 304.5
_exptl_crystal_density_meas 5.44
_cod_database_code 1008221
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008222.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008222
loop_
_publ_author_name
'Mayer, I'
'Levy, E'
'Glasner, A'
_publ_section_title
;
The Crystal Structure of Eu S O~4~ and Eu C O~3~
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 1071
_journal_page_last 1072
_journal_paper_doi 10.1107/S0365110X64002699
_journal_volume 17
_journal_year 1964
_chemical_formula_structural 'Eu C O3'
_chemical_formula_sum 'C Eu O3'
_chemical_name_systematic 'Europium(II) carbonate'
_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 5.102
_cell_length_b 8.422
_cell_length_c 6.03
_cell_volume 259.1
_exptl_crystal_density_meas 5.61
_cod_original_formula_sum 'Eu C O3'
_cod_database_code 1008222
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 144949
|
1008223.cif | #------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008223
loop_
_publ_author_name
'Levy, C M'
'Sandrea, A'
_publ_section_title 'La hoegbomite de frain (tchecoslovaquie)'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 430
_journal_page_last 433
_journal_volume 76
_journal_year 1953
_chemical_compound_source 'from Windschau, near Frain-upon-Thaya, CSSR'
_chemical_formula_structural '(Fe Mg)6 (Al Fe)16 Ti O32'
_chemical_formula_sum 'Al16 Fe22 Mg6 O32 Ti'
_chemical_name_mineral Hoegbomite
_chemical_name_systematic 'Iron magnesium aluminium titanium oxide *'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 8.34(2)
_cell_length_b 8.34(2)
_cell_length_c 7.96(2)
_cell_volume 553.7
_cod_database_code 1008223
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008224.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008224
loop_
_publ_author_name
'Levy, H A'
'Agron, P A'
'Danford, M D'
'Ellison, R D'
_publ_section_title
;
Cell dimensions and space group of bismuth(I) chloro-aluminate.
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 549
_journal_page_last 550
_journal_paper_doi 10.1107/S0365110X61001753
_journal_volume 14
_journal_year 1961
_chemical_formula_structural 'Bi Al Cl4'
_chemical_formula_sum 'Al Bi Cl4'
_chemical_name_systematic 'Bismuth(I) tetrachloroaluminate'
_space_group_IT_number 161
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 161
_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 18
_cell_length_a 11.835(3)
_cell_length_b 11.835(3)
_cell_length_c 29.991(9)
_cell_volume 3638.0
_exptl_crystal_density_meas 2.9
_cod_original_sg_symbol_H-M 'R 3 c H'
_cod_database_code 1008224
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
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008225.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008225
_chemical_name_systematic 'Diruthenium(IV) diyttrium oxide'
_chemical_formula_structural 'Ru2 Y2 O7'
_chemical_formula_sum 'O7 Ru2 Y2'
_publ_section_title
;
Pyrochlores de terres rares et du ruthenium.
;
loop_
_publ_author_name
'Bertaut, F'
'Forrat, F'
'Montmory, M C'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 249
_journal_year 1959
_journal_page_first 829
_journal_page_last 831
_cell_length_a 10.144
_cell_length_b 10.144
_cell_length_c 10.144
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1043.8
_cell_formula_units_Z 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1008225
|
1008226.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008226
_chemical_name_systematic 'Barium dodecaaluminium oxide'
_chemical_formula_structural 'Ba O (Al2 O3)6'
_chemical_formula_sum 'Al12 Ba O19'
_publ_section_title
;
Etude de la substitution de Fe par Al, Ga et Cr dans l'hexaferrite de
baryum, Ba O, (Fe~2~ O~3~)~6~
;
loop_
_publ_author_name
'Bertaut, F'
'Deschamps, A'
'Pauthenet, R'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 246
_journal_year 1958
_journal_page_first 2594
_journal_page_last 2597
_cell_length_a 5.66
_cell_length_b 5.66
_cell_length_c 22.285
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 618.3
_cell_formula_units_Z 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1008226
|
1008227.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008227
_chemical_name_systematic 'Barium dodecagallium oxide'
_chemical_formula_structural 'Ba O (Ga2 O3)6'
_chemical_formula_sum 'Ba Ga12 O19'
_publ_section_title
;
Etude de la substitution de Fe par Al, Ga et Cr dans l'hexaferrite de
baryum, Ba O, (Fe~2~ O~3~)~6~
;
loop_
_publ_author_name
'Bertaut, F'
'Deschamps, A'
'Pauthenet, R'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 246
_journal_year 1958
_journal_page_first 2594
_journal_page_last 2597
_cell_length_a 5.818
_cell_length_b 5.818
_cell_length_c 23.
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 674.2
_cell_formula_units_Z 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1008227
|
1008228.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008228
_chemical_name_systematic 'Barium tetrairon(III) octachromium oxide'
_chemical_formula_structural 'Ba O (Fe2 O3)2 (Cr2 O3)4'
_chemical_formula_sum 'Ba Cr8 Fe4 O19'
_publ_section_title
;
Etude de la substitution de Fe par Al, Ga et Cr dans l'hexaferrite de
baryum, Ba O, (Fe~2~ O~3~)~6~
;
loop_
_publ_author_name
'Bertaut, F'
'Deschamps, A'
'Pauthenet, R'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM COREAF
_journal_volume 246
_journal_year 1958
_journal_page_first 2594
_journal_page_last 2597
_cell_length_a 5.844
_cell_length_b 5.844
_cell_length_c 22.82
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 674.9
_cell_formula_units_Z 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1008228
|
1008229.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008229
loop_
_publ_author_name
'Deschamps, A'
'Bertaut, F'
_publ_section_title
;
Sur la substitution de baryum par une terre rare dans l'hexaferrite Ba
O, (Fe~2~ O~3~)~6~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 3069
_journal_page_last 3072
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Ba0.1 La0.9 Fe12 O19'
_chemical_formula_sum 'Ba0.1 Fe12 La0.9 O19'
_chemical_name_systematic 'Barium lanthanum iron oxide (0.1/0.9/12/19)'
_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 0
_cell_length_a 5.88
_cell_length_b 5.88
_cell_length_c 22.971
_cell_volume 687.8
_cod_original_formula_sum 'Ba.1 Fe12 La.9 O19'
_cod_database_code 1008229
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008230.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008230
loop_
_publ_author_name
'Bertaut, F'
'Delorme, C'
_publ_section_title
;
Etude des deformations dans quelques spinelles de cuivre.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 504
_journal_page_last 505
_journal_volume 239
_journal_year 1954
_chemical_formula_structural 'Ge1 Co1.8 Cu0.2 O4'
_chemical_formula_sum 'Co1.8 Cu0.2 Ge O4'
_chemical_name_systematic 'Germanium cobalt copper oxide (1/1.8/0.2/4)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 8.21
_cell_length_b 8.21
_cell_length_c 8.5
_cell_volume 572.9
_cod_original_formula_sum 'Co1.8 Cu.2 Ge O4'
_cod_database_code 1008230
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008231.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008231
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Y Li O2'
_chemical_formula_sum 'Li O2 Y'
_chemical_name_systematic 'Yttrium lithium oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 1
_cell_length_a 4.44
_cell_length_b 4.44
_cell_length_c 10.35
_cell_volume 204.0
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008231
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008232.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008232
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Er Li O2'
_chemical_formula_sum 'Er Li O2'
_chemical_name_systematic 'Erbium lithium oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 0
_cell_length_a 4.42
_cell_length_b 4.42
_cell_length_c 10.2
_cell_volume 199.3
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008232
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008233.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008233
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Tm Li O2'
_chemical_formula_sum 'Li O2 Tm'
_chemical_name_systematic 'Thulium lithium oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 0
_cell_length_a 4.405
_cell_length_b 4.405
_cell_length_c 10.15
_cell_volume 197.0
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008233
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008234.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008234
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Yb Li O2'
_chemical_formula_sum 'Li O2 Yb'
_chemical_name_systematic 'Ytterbium lithium oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 0
_cell_length_a 4.39
_cell_length_b 4.39
_cell_length_c 10.06
_cell_volume 193.9
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008234
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008235.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008235
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Lu Li O2'
_chemical_formula_sum 'Li Lu O2'
_chemical_name_systematic 'Lutetium lithium oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 0
_cell_length_a 4.37
_cell_length_b 4.37
_cell_length_c 9.95
_cell_volume 190.0
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008235
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008236.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008236
loop_
_publ_author_name
'Bertaut, F'
'Gondrand, M'
_publ_section_title
;
Etude des combinaisons d'oxydes de terres rares et de lithium du type T
Li O~2~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1135
_journal_page_last 1137
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Ho Li O2'
_chemical_formula_sum 'Ho Li O2'
_chemical_name_systematic 'Holmium lithium oxide'
_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 119.33
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 6.14
_cell_length_b 6.19
_cell_length_c 6.23
_cell_volume 206.4
_cod_database_code 1008236
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008237.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008237
loop_
_publ_author_name
'Masse, R'
'Aleonard, S'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Chemical Preparation and X-ray Structure Determination of K~0.3~ Nb F
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 136
_journal_page_last 139
_journal_paper_doi 10.1016/0022-4596(84)90236-6
_journal_volume 53
_journal_year 1984
_chemical_formula_structural 'K0.3 Nb F3'
_chemical_formula_sum 'F3 K0.3 Nb'
_chemical_name_systematic 'Potassium niobium fluoride (0.3/1/3)'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 7.540(3)
_cell_length_b 13.06(2)
_cell_length_c 7.750(3)
_cell_volume 763.2
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'F3 K.3 Nb'
_cod_database_code 1008237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb3+ 4 a -0.0038(4) 0. 0. 1. 0 d
Nb2 Nb3+ 8 c 0.2515(3) 0.2518(2) 0.0013(5) 1. 0 d
K1 K1+ 4 b 0. 0.497(2) 0.25 0.9 0 d
F1 F1- 8 c 0.5020(15) 0.2095(4) 0.473(1) 1. 0 d
F2 F1- 8 c 0.6850(13) 0.3964(6) -0.042(1) 1. 0 d
F3 F1- 8 c 0.6872(7) 0.3947(4) 0.494(2) 1. 0 d
F4 F1- 8 c 0.7715(11) 0.2625(9) 0.256(2) 1. 0 d
F5 F1- 4 b 0. -0.0119(11) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb3+ 2.700
K1+ 1.000
F1- -1.000
|
1008238.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008238
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron Diffraction Structure Determination ot the High-temperature
Form of Lithium Tritanatalte, H-Li Ta~3~ O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 275
_journal_page_last 292
_journal_paper_doi 10.1016/0022-4596(84)90344-X
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Li Ta3 O8'
_chemical_formula_sum 'Li O8 Ta3'
_chemical_name_systematic 'Lithium octaoxotritantalate - H'
_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 8
_cell_length_a 16.718(2)
_cell_length_b 7.696(1)
_cell_length_c 8.931(1)
_cell_volume 1149.1
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_database_code 1008238
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ta1 0.0054(8) 0. 0. 0.0061(9) -0.0005(9) -0.0003(10)
Ta2 0.0057(5) 0.0015(5) -0.0002(5) 0.0071(6) -0.0001(6) 0.0010(7)
Ta3 0.0041(5) 0.0005(5) 0.0004(5) 0.0038(6) 0.0003(8) 0.0028(7)
Ta4 0.0055(8) 0. 0. 0.0451(4) 0.0048(14) 0.0004(10)
O1 0.0039(9) 0. 0. 0.0079(11) 0.0008(10) 0.0007(12)
O2 0.0052(6) -0.0007(6) 0.0011(7) 0.0098(7) -0.0005(8) 0.0003(8)
O3 0.0046(6) 0.0001(5) 0.0002(7) 0.0077(8) -0.0007(8) 0.0025(9)
O4 0.0104(16) 0. 0. 0.0018(14) 0. 0.0071(24)
O5 0.0101(16) 0. 0. 0.0011(14) 0. 0.0080(25)
O6 0.0091(8) -0.0004(6) 0.0036(7) 0.0156(9) 0.0018(8) 0.0051(10)
O7 0.0043(7) 0.0007(6) -0.0035(7) 0.0087(7) -0.0012(7) 0.0076(10)
O8 0.0170(12) 0. -0.0083(14) 0.0031(10) 0. 0.0157(18)
O9 0.0109 0.0092(18) 0. 11. -0.0029(12) 0.0014(10)
O10 0.0169(11) -0.0021(10) 0.0087(10) 0.0106(10) -0.0031(13) 0.0039(13)
O11 0.0153(13) 0. 0.0002(12) 0.0015(10) 0. 0.0109(17)
O12 0.0093(11) 0. 0.0026(12) 0.0010(9) 0. 0.0264(22)
O13 0.0167(18) 0. 0. 0.0098(16) 0. 0.0123(27)
O14 0.0266(21) 0. 0. 0.0132(19) 0. 0.0159(30)
Li1 0.117(12) 0. 0.040(11) 0.032(6) 0. 0.065(13)
Li2 0.076(9) 0. 0.052(11) 0.038(6) 0. 0.114(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 e 0.25 0.0012(3) 0.6878(2) 1. 0 d
Ta2 Ta5+ 8 g 0.13256(7) -0.0011(2) 0.3930(2) 1. 0 d
Ta3 Ta5+ 8 g 0.06024(7) -0.0004(2) 0.8114(2) 1. 0 d
Ta4 Ta5+ 4 e 0.25 0.0025(4) 0.0539(2) 1. 0 d
O1 O2- 4 e 0.25 -0.0249(3) 0.4530(3) 1. 0 d
O2 O2- 8 g 0.13163(8) 0.0013(2) 0.6202(2) 1. 0 d
O3 O2- 8 g 0.17483(9) 0.0259(2) 0.8779(2) 1. 0 d
O4 O2- 2 a 0.25 0.25 0.6716(6) 1. 0 d
O5 O2- 2 b 0.25 0.75 0.7041(6) 1. 0 d
O6 O2- 8 g 0.16236(10) -0.0404(2) 0.1883(2) 1. 0 d
O7 O2- 8 g 0.02035(9) 0.0393(2) 0.3404(2) 1. 0 d
O8 O2- 4 f 0.1416(2) 0.25 0.3959(4) 1. 0 d
O9 O2- 4 f 0.1048(2) 0.75 0.4151(4) 1. 0 d
O10 O2- 4 c 0. 0. 0. 1. 0 d
O11 O2- 4 f 0.0417(2) 0.25 0.8038(4) 1. 0 d
O12 O2- 4 f 0.0731(1) 0.75 0.8425(4) 1. 0 d
O13 O2- 2 a 0.25 0.25 0.0932(6) 1. 0 d
O14 O2- 2 b 0.25 0.75 0.0161(7) 1. 0 d
Li1 Li1+ 4 f 0.9163(12) 0.25 0.9083(21) 1. 0 d
Li2 Li1+ 4 f -0.0063(10) 0.25 0.462(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008239.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008239
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron Diffraction Structure Determination of the High-Temperature
Form of Lithium Tritantalate, H-Li Ta~3~ O~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 275
_journal_page_last 292
_journal_paper_doi 10.1016/0022-4596(84)90344-X
_journal_volume 51
_journal_year 1984
_chemical_formula_analytical 'Li Ta3 O8'
_chemical_formula_structural 'Li.88 Ta3 O8'
_chemical_formula_sum 'Li0.88 O8 Ta3'
_chemical_name_systematic 'Lithium tantalum oxide (0.9/3/8) - H'
_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 8
_cell_length_a 16.718(2)
_cell_length_b 7.696(1)
_cell_length_c 8.931(1)
_cell_volume 1149.1
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_original_formula_sum 'Li.88 O8 Ta3'
_cod_database_code 1008239
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
Ta1 Ta5+ 4 e 0.25 -0.003(2) 0.690(1) 1. 0 d
Ta2 Ta5+ 8 g 0.1312(5) 0.010(2) 0.3944(7) 1. 0 d
Ta3 Ta5+ 8 g 0.0609(5) -0.001(1) 0.8076(9) 1. 0 d
Ta4 Ta5+ 4 e 0.25 0.018(2) 0.056(1) 1. 0 d
O1 O2- 4 e 0.25 0.023(2) 0.453(1) 1. 0 d
O2 O2- 8 g 0.1315(6) 0.008(2) 0.6203(9) 1. 0 d
O3 O2- 8 g 0.1743(5) 0.029(2) 0.879(8) 1. 0 d
O4 O2- 2 a 0.25 0.25 0.668(2) 1. 0 d
O5 O2- 2 b 0.25 0.75 0.710(2) 1. 0 d
O6 O2- 8 g 0.1639(6) -0.044(1) 0.191(1) 1. 0 d
O7 O2- 8 g 0.0200(5) 0.041(1) 0.332(1) 1. 0 d
O8 O2- 4 f 0.1524(8) 0.25 0.387(2) 1. 0 d
O9 O2- 4 f 0.111(1) 0.75 0.413(1) 1. 0 d
O10 O2- 4 c 0. 0. 0. 1. 0 d
O11 O2- 4 f 0.047(1) 0.25 0.817(2) 1. 0 d
O12 O2- 4 f 0.0792(9) 0.75 0.852(2) 1. 0 d
O13 O2- 2 a 0.25 0.25 0.082(2) 1. 0 d
O14 O2- 2 b 0.25 0.75 0.024(2) 1. 0 d
Li1 Li1+ 4 f 0.910(2) 0.25 0.952(4) 1. 0 d
Li2 Li1+ 4 f .000(6) 0.25 0.539(7) 0.5 0 d
Li3 Li1+ 2 a 0.25 0.25 0.304(6) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008240.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008240
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'El-Horr, N'
'Guitel, J C'
_publ_section_title
;
Structures of Mercury Dichloride - Dipotassium Dichromate (1/1), Hg
Cl~2~ K~2~ Cr~2~ O~7~, and Mercury Dichloride - Diammonium Dichromate
(1/1), Hg Cl~2~ ((N H~4~)~2~ Cr~2~ O~7~)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 725
_journal_page_last 728
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Hg Cl2 K2 Cr2 O7'
_chemical_formula_sum 'Cl2 Cr2 Hg K2 O7'
_chemical_name_systematic 'Mercury dipotassium dichloride dichromate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 92.32(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.372(8)
_cell_length_b 10.438(8)
_cell_length_c 8.191(5)
_cell_volume 1056.9
_exptl_crystal_density_meas 3.56
_refine_ls_R_factor_all 0.042
_cod_database_code 1008240
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
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Hg2 Hg2+ 2 b 0. 0. 0.5 1. 0 d
Cr1 Cr6+ 4 e 0.3864(2) 0.1671(2) 0.0437(2) 1. 0 d
Cr2 Cr6+ 4 e 0.3897(2) 0.1636(2) 0.4537(2) 1. 0 d
K1 K1+ 4 e 0.1586(2) 0.3249(3) 0.7485(4) 1. 0 d
K2 K1+ 4 e 0.1301(2) 0.3489(3) 0.2515(4) 1. 0 d
Cl1 Cl1- 4 e 0.1381(3) 0.0219(4) 0.2034(4) 1. 0 d
Cl2 Cl1- 4 e 0.1377(3) 0.0187(4) 0.7034(4) 1. 0 d
O1 O2- 4 e 0.4041(7) 0.116(1) 0.249(1) 1. 0 d
O2 O2- 4 e -0.0046(10) 0.255(1) 0.494(2) 1. 0 d
O3 O2- 4 e 0.2832(9) 0.261(1) 0.021(1) 1. 0 d
O4 O2- 4 e 0.3720(12) 0.036(1) 0.936(2) 1. 0 d
O5 O2- 4 e 0.4958(12) 0.248(1) 0.507(2) 1. 0 d
O6 O2- 4 e 0.3891(10) 0.035(1) 0.559(1) 1. 0 d
O7 O2- 4 e 0.2809(9) 0.243(1) 0.474(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cr6+ 6.000
K1+ 1.000
Cl1- -1.000
O2- -2.000
|
1008241.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008241
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'El-Horr, N'
'Guitel, J C'
_publ_section_title
;
Structures of Mercury Dichloride - Dipotassium Dichromate (1/1), Hg
Cl~2~ K~2~ Cr~2~ O~7~, and Mercury Dichloride - Diammonium Dichromate
(1/1), Hg Cl~2~ ((N H~4~)~2~ Cr~2~ O~7~)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 725
_journal_page_last 728
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Hg Cl2 (N H4)2 Cr2 O7'
_chemical_formula_sum 'Cl2 Cr2 H8 Hg N2 O7'
_chemical_name_systematic 'Mercury diammonium dichloride dichromate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 96.02(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.891(5)
_cell_length_b 7.604(5)
_cell_length_c 9.620(6)
_cell_volume 1083.3
_exptl_crystal_density_meas 3.21
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'H8 Cl2 Cr2 Hg N2 O7'
_cod_database_code 1008241
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 4 e 0.06039(3) 0.11953(8) 0.16122(6) 1. 0 d
Cr1 Cr6+ 4 e 0.0256(1) 0.3770(3) 0.7905(2) 1. 0 d
Cr2 Cr6+ 4 e 0.1220(1) 0.3099(3) 0.5191(2) 1. 0 d
Cl1 Cl1- 4 e 0.4042(2) 0.3763(6) 0.1119(4) 1. 0 d
Cl2 Cl1- 4 e 0.2163(2) 0.1011(6) 0.1992(4) 1. 0 d
O1 O2- 4 e 0.0650(6) 0.448(1) 0.6314(8) 1. 0 d
O2 O2- 4 e 0.4555(7) 0.288(1) 0.7519(10) 1. 0 d
O3 O2- 4 e 0.1089(6) 0.325(1) 0.9009(10) 1. 0 d
O4 O2- 4 e 0.0265(7) 0.464(1) 0.1490(12) 1. 0 d
O5 O2- 4 e 0.0513(6) 0.176(1) 0.4333(9) 1. 0 d
O6 O2- 4 e 0.1690(6) 0.435(1) 0.4145(10) 1. 0 d
O7 O2- 4 e 0.1987(7) 0.197(1) 0.6118(11) 1. 0 d
N1 N3- 4 e 0.3639(8) 0.311(2) 0.467(1) 1. 4 d
N2 N3- 4 e 0.2926(7) 0.102(2) 0.877(1) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cr6+ 6.000
Cl1- -1.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008242.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008242
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Chevrel, R'
'Sergent, M'
'Berton, A'
'Chaussy, J'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures mixtes Ga Mo~4~ (XX')8 (X=S, Se, Te) a clusters
tetraedriques Mo~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 212
_journal_page_last 217
_journal_paper_doi 10.1016/0022-4596(84)90336-0
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Ga Mo4 S8'
_chemical_formula_sum 'Ga Mo4 S8'
_chemical_name_systematic 'Gallium molybdenum sulfide (1/4/8)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.74(1)
_cell_length_b 9.74(1)
_cell_length_c 9.74(1)
_cell_volume 924.0
_refine_ls_R_factor_all 0.05
_cod_database_code 1008242
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,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
Mo1 Mo3+ 16 e 0.3974(5) 0.3974(5) 0.3974(5) 1. 0 d
S1 S2- 16 e 0.6343(2) 0.6343(2) 0.6343(2) 1. 0 d
S2 S2- 16 e 0.1350(2) 0.1350(2) 0.1350(2) 1. 0 d
Ga1 Ga3+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.250
S2- -2.000
Ga3+ 3.000
|
1008243.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008243
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Chevrel, R'
'Sergent, M'
'Berton, A'
'Chaussy, J'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures mixtes Ga Mo~4~ (XX')8 (X=S, Se, Te) a clusters
tetraedriques Mo~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 212
_journal_page_last 217
_journal_paper_doi 10.1016/0022-4596(84)90336-0
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Ga Mo4 Se8'
_chemical_formula_sum 'Ga Mo4 Se8'
_chemical_name_systematic 'Gallium molybdenum selenide (1/4/8)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.16(1)
_cell_length_b 10.16(1)
_cell_length_c 10.16(10)
_cell_volume 1048.8
_refine_ls_R_factor_all 0.053
_cod_database_code 1008243
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,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
Mo1 Mo3+ 16 e 0.3995(1) 0.3995(1) 0.3995(1) 1. 0 d
Se1 Se2- 16 e 0.6361(5) 0.6361(5) 0.6361(5) 1. 0 d
Se2 Se2- 16 e 0.1365(5) 0.1365(5) 0.1365(5) 1. 0 d
Ga1 Ga3+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.250
Se2- -2.000
Ga3+ 3.000
|
1008244.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008244
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Chevrel, R'
'Sergent, M'
'Berton, A'
'Chaussy, J'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures mixtes Ga Mo~4~ (XX')8 (X=S, Se, Te) a clusters
tetraedriques Mo~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 212
_journal_page_last 217
_journal_paper_doi 10.1016/0022-4596(84)90336-0
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Ga Mo4 Se4 Te4'
_chemical_formula_sum 'Ga Mo4 Se4 Te4'
_chemical_name_systematic
;
Gallium molybdenum selenide telluride (1/4/4/4)
;
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.62
_cell_length_b 10.62
_cell_length_c 10.62
_cell_volume 1197.8
_refine_ls_R_factor_all 0.053
_cod_database_code 1008244
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,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
Mo1 Mo3+ 16 e 0.4025(4) 0.4025(4) 0.4025(4) 1. 0 d
Se1 Se2- 16 e 0.6338(5) 0.6338(5) 0.6338(5) 1. 0 d
Te1 Te2- 16 e 0.1372(3) 0.1372(3) 0.1372(3) 1. 0 d
Ga1 Ga3+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.250
Se2- -2.000
Te2- -2.000
Ga3+ 3.000
|
1008245.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008245
loop_
_publ_author_name
'Tressaud, A'
'Soubeyroux, J L'
'Touhara, H'
'Demazeau, G'
'Langlais, F'
_publ_section_title
;
On a new structural type of fluorine compounds: crystal and magnetic
structures of a high pressure form of Pd F~2~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 207
_journal_page_last 214
_journal_paper_doi 10.1016/0025-5408(81)90083-0
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'PD F2'
_chemical_formula_sum 'F2 Pd'
_chemical_name_systematic 'PALLADIUM(II) FLUORIDE'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.329(1)
_cell_length_b 5.329(1)
_cell_length_c 5.329(1)
_cell_volume 151.3
_refine_ls_R_factor_all 0.054
_cod_database_code 1008245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 c 0.3431(4) 0.3431(4) 0.3431(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
F1- -1.000
|
1008246.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008246
loop_
_publ_author_name
'Tressaud, A'
'Soubeyroux, J L'
'Touhara, H'
'Demazeau, G'
'Langlais, F'
_publ_section_title
;
On a new structural type of fluorine compounds: crystal and magnetic
structures of a high pressure form of Pd F~2~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 207
_journal_page_last 214
_journal_paper_doi 10.1016/0025-5408(81)90083-0
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'PD F2'
_chemical_formula_sum 'F2 Pd'
_chemical_name_systematic 'PALLADIUM FLUORIDE'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.329(1)
_cell_length_b 5.329(1)
_cell_length_c 5.329(1)
_cell_volume 151.3
_refine_ls_R_factor_all 0.055
_cod_database_code 1008246
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 a 0.344(3) 0.344(3) 0.344(3) 1. 0 d
F2 F1- 4 a 0.658(3) 0.658(3) 0.658(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
F1- -1.000
|
1008247.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008247
loop_
_publ_author_name
'Boudjada, A'
_publ_section_title
;
Structure cristalline de l'orthophosphate monoacide de cuivre
monohydrate Cu (H P O~4~) (H~2~ O)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1083
_journal_page_last 1090
_journal_paper_doi 10.1016/0025-5408(80)90070-7
_journal_volume 15
_journal_year 1980
_chemical_formula_structural 'CU (H P O4) (H2 O)'
_chemical_formula_sum 'Cu H3 O5 P'
_chemical_name_systematic 'COPPER HYDROGENPHOSPHATE HYDRATE'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 94.16(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.606(3)
_cell_length_b 6.346(3)
_cell_length_c 6.811(3)
_cell_volume 371.0
_exptl_crystal_density_meas 3.18
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'H3 Cu O5 P'
_cod_database_code 1008247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 b 0. 0. 0.5 1. 0 d
P1 P5+ 4 e 0.2349(1) 0.2989(2) 0.2250(1) 1. 0 d
O1 O2- 4 e 0.1338(3) 0.1027(4) 0.2230(1) 1. 0 d
O2 O2- 4 e 0.3409(3) 0.2972(5) 0.0555(3) 1. 0 d
O3 O2- 4 e 0.3223(3) 0.3211(5) 0.4260(4) 1. 0 d
O4 O2- 4 e 0.1227(3) 0.4960(5) 0.1918(4) 1. 1 d
O5 O2- 4 e 0.4125(3) 0.7338(4) 0.3234(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008248.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008248
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Hydrogen bonding in (N H~4~) (H S O~4~) (N H~4~) (H~2~ P O~4~)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 407
_journal_page_last 411
_journal_paper_doi 10.1016/0025-5408(81)90008-8
_journal_volume 16
_journal_year 1981
_chemical_formula_structural '(N H4)2 (H S O4) (H2 P O4)'
_chemical_formula_sum 'H11 N2 O8 P S'
_chemical_name_systematic
;
DIAMMONIUM HYDROGENSULFATE DIHYDROGENPHOSPHATE
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 101.32(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.723(5)
_cell_length_b 7.540(5)
_cell_length_c 7.482(5)
_cell_volume 427.2
_refine_ls_R_factor_all 0.028
_cod_database_code 1008248
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
S1 S6+ 4 ? 0.2506(2) 0.1812(2) 0.1031(2) 0.5 0 d
P1 P5+ 4 ? 0.2506(2) 0.1812(2) 0.1031(2) 0.5 0 d
O1 O2- 4 ? 0.3317(2) 0.3049(2) 0.9903(2) 1. 0 d
O2 O2- 4 ? 0.1599(2) 0.0299(2) 0.9882(2) 1. 0 d
O3 O2- 4 ? 0.1136(2) 0.2699(2) 0.1929(2) 1. 0 d
O4 O2- 4 ? 0.3930(3) 0.1031(3) 0.2505(3) 1. 0 d
N1 N3- 4 ? 0.2128(2) 0.1733(3) 0.6060(3) 1. 0 d
H1 H1+ 4 ? 0.224(5) 0.056(5) 0.583(5) 1. 0 d
H2 H1+ 4 ? 0.102(5) 0.203(5) 0.557(5) 1. 0 d
H3 H1+ 4 ? 0.263(4) 0.231(5) 0.545(4) 1. 0 d
H4 H1+ 4 ? 0.247(7) 0.193(7) 0.752(8) 1. 0 d
H5 H1+ 4 ? 0.429(5) 0.519(7) 0.502(6) 0.5 0 d
H6 H1+ 4 ? 0.113(5) 0.438(6) 0.224(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008249.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008249
loop_
_publ_author_name
'Bouloux, J C'
'Soubeyroux, J L'
'Daoudi, A'
'le Flem, G'
_publ_section_title
;
Proprietes magnetiques de la phase Sr~1.50~ La~0.50~ Mn O~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 855
_journal_page_last 860
_journal_paper_doi 10.1016/0025-5408(81)90160-4
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'SR1.50 LA0.50 MN O4'
_chemical_formula_sum 'La0.5 Mn O4 Sr1.5'
_chemical_name_systematic
;
STRONTIUM LANTHANUM MANGANESE OXIDE (1.5/0.5/1/4)
;
_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 3.852(1)
_cell_length_b 3.852(1)
_cell_length_c 12.39(1)
_cell_volume 183.8
_cod_original_formula_sum 'La.5 Mn O4 Sr1.5'
_cod_database_code 1008249
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. 0.358 0.75 0 d
La1 La3+ 4 e 0. 0. 0.358 0.25 0 d
Mn1 Mn4+ 2 a 0. 0. 0. 0.5 0 d
Mn2 Mn3+ 2 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0. 0.16 1. 0 d
O2 O2- 4 c 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Mn4+ 4.000
Mn3+ 3.000
O2- -2.000
|
1008250.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008250
loop_
_publ_author_name
'Bouloux, J C'
'Soubeyroux, J L'
'Daoudi, A'
'le Flem, G'
_publ_section_title
;
Proprietes magnetiques de la phase Sr~1.50~ La~0.50~ Mn O~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 855
_journal_page_last 860
_journal_paper_doi 10.1016/0025-5408(81)90160-4
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'SR1.50 LA0.50 MN O4'
_chemical_formula_sum 'La0.5 Mn O4 Sr1.5'
_chemical_name_systematic
;
STRONTIUM LANTHANUM MANGANESE OXIDE (1.5/0.5/1/4)
;
_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 3.853(1)
_cell_length_b 3.853(1)
_cell_length_c 12.39(1)
_cell_volume 183.9
_cod_original_formula_sum 'La.5 Mn O4 Sr1.5'
_cod_database_code 1008250
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. 0.358 0.75 0 d
La1 La3+ 4 e 0. 0. 0.358 0.25 0 d
Mn1 Mn4+ 2 a 0. 0. 0. 0.5 0 d
Mn2 Mn3+ 2 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0. 0.16 1. 0 d
O2 O2- 4 c 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Mn4+ 4.000
Mn3+ 3.000
O2- -2.000
|
1008251.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008251
loop_
_publ_author_name
'Bouloux, J C'
'Soubeyroux, J L'
'Daoudi, A'
'le Flem, G'
_publ_section_title
;
Proprietes magnetiques de la phase Sr~1.50~ La~0.50~ Mn O~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 855
_journal_page_last 860
_journal_paper_doi 10.1016/0025-5408(81)90160-4
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'SR1.50 LA0.50 MN O4'
_chemical_formula_sum 'La0.5 Mn O4 Sr1.5'
_chemical_name_systematic
;
STRONTIUM LANTHANUM MANGANESE OXIDE (1.5/0.5/1/4)
;
_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 3.868(1)
_cell_length_b 3.868(1)
_cell_length_c 12.45(1)
_cell_volume 186.3
_cod_original_formula_sum 'La.5 Mn O4 Sr1.5'
_cod_database_code 1008251
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. 0.357 0.75 0 d
La1 La3+ 4 e 0. 0. 0.357 0.25 0 d
Mn1 Mn4+ 2 a 0. 0. 0. 0.5 0 d
Mn2 Mn3+ 2 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0. 0.159 1. 0 d
O2 O2- 4 c 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Mn4+ 4.000
Mn3+ 3.000
O2- -2.000
|