file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1008652.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008652.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008652
loop_
_publ_author_name
'Soubeyroux, J L'
'Pontonnier, L'
'Miraglia, S'
'Isnard, O'
'Fruchart, D'
'Akiba, E'
'Hayakawa, H'
'Fujitani, S'
'Yonezu, I'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 187
_journal_page_last 198
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187
_journal_volume 179
_journal_year 1993
_chemical_formula_analytical 'Zr (Mn1.6 Al0.4) D2.80'
_chemical_formula_structural 'Zr (Mn1.616 Al0.384) D2.76'
_chemical_formula_sum 'Al0.384 D2.76 Mn1.616 Zr'
_chemical_name_systematic
;
Zirconium manganese aluminium deuteride (1/1.6/0.4/2.8)
;
_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 4
_cell_length_a 5.399(1)
_cell_length_b 5.399(1)
_cell_length_c 8.828(2)
_cell_volume 222.9
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'D2.76 Al.384 Mn1.616 Zr'
_cod_database_code 1008652
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
Zr1 Zr0 4 f 0.3333 0.6667 0.437(1) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.82 0 d
Al1 Al0 2 a 0. 0. 0. 0.18 0 d
Mn2 Mn0 6 h 0.847(5) 0.694(10) 0.25 0.804 0 d
Al2 Al0 6 h 0.847(5) 0.694(10) 0.25 0.196 0 d
D1 D0 24 l 0.051(3) 0.340(3) 0.577(2) 0.245 0 d
D2 D0 12 k 0.467 0.934 0.625(1) 0.233(13) 0 d
D3 D0 6 h 0.447(5) 0.894(10) 0.25 0.320(13) 0 d
D4 D0 6 h 0.196(3) 0.392(6) 0.25 0.073(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Al0 0.000
D0 0.000
|
1008653.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008653
loop_
_publ_author_name
'Soubeyroux, J L'
'Pontonnier, L'
'Miraglia, S'
'Isnard, O'
'Fruchart, D'
'Akiba, E'
'Hayakawa, H'
'Fujitani, S'
'Yonezu, I'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 187
_journal_page_last 198
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187
_journal_volume 179
_journal_year 1993
_chemical_formula_analytical 'Zr (Mn1.59 V0.39) D3.49'
_chemical_formula_structural 'Zr (Mn1.601 V0.399) D3.54'
_chemical_formula_sum 'D3.54 Mn1.601 V0.399 Zr'
_chemical_name_systematic
;
Zirconium manganese vanadium deuteride (1/1.6/0.4/3.5)
;
_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 4
_cell_length_a 5.4616(4)
_cell_length_b 5.4616(4)
_cell_length_c 8.8959(6)
_cell_volume 229.8
_refine_ls_R_factor_all 0.011
_cod_original_formula_sum 'D3.54 Mn1.601 V.399 Zr'
_cod_database_code 1008653
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4354(5) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.844 0 d
V1 V0 2 a 0. 0. 0. 0.156 0 d
Mn2 Mn0 6 h 0.841(1) 0.682(2) 0.25 0.786 0 d
V2 V0 6 h 0.841(1) 0.682(2) 0.25 0.214 0 d
D1 D0 24 l 0.043(1) 0.335(1) 0.560(1) 0.248(5) 0 d
D2 D0 12 k 0.458(1) 0.916(2) 0.625(1) 0.427(7) 0 d
D3 D0 6 h 0.453(3) 0.906(6) 0.25 0.327(7) 0 d
D4 D0 6 h 0.199(4) 0.398(8) 0.25 0.187(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
V0 0.000
D0 0.000
|
1008654.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008654
loop_
_publ_author_name
'Soubeyroux, J L'
'Pontonnier, L'
'Miraglia, S'
'Isnard, O'
'Fruchart, D'
'Akiba, E'
'Hayakawa, H'
'Fujitani, S'
'Yonezu, I'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 187
_journal_page_last 198
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187
_journal_volume 179
_journal_year 1993
_chemical_formula_analytical 'Zr (Mn1.68 Fe0.40) D2.90'
_chemical_formula_structural 'Zr (Mn1.634 Fe0.366) D3.22'
_chemical_formula_sum 'D3.22 Fe0.366 Mn1.634 Zr'
_chemical_name_systematic
;
Zirconium manganese iron deuteride (1/1.6/0.4/3.2)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.3935(8)
_cell_length_b 5.3935(8)
_cell_length_c 8.791(2)
_cell_volume 221.5
_refine_ls_R_factor_all 0.013
_cod_original_formula_sum 'D3.22 Fe.366 Mn1.634 Zr'
_cod_database_code 1008654
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4328(8) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.844 0 d
Fe1 Fe0 2 a 0. 0. 0. 0.156 0 d
Mn2 Mn0 6 h 0.833(6) 0.666(12) 0.25 0.808 0 d
Fe2 Fe0 6 h 0.833(6) 0.666(12) 0.25 0.192 0 d
D1 D0 24 l 0.038(2) 0.319(2) 0.558(2) 0.2167(50) 0 d
D2 D0 12 k 0.459(3) 0.918(6) 0.626(2) 0.4067(70) 0 d
D3 D0 6 h 0.467(3) 0.934(6) 0.25 0.400(7) 0 d
D4 D0 6 h 0.198(3) 0.396(6) 0.25 0.0667(70) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Fe0 0.000
D0 0.000
|
1008655.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008655
loop_
_publ_author_name
'Soubeyroux, J L'
'Pontonnier, L'
'Miraglia, S'
'Isnard, O'
'Fruchart, D'
'Akiba, E'
'Hayakawa, H'
'Fujitani, S'
'Yonezu, I'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 187
_journal_page_last 198
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187
_journal_volume 179
_journal_year 1993
_chemical_formula_analytical 'Zr (Mn1.60 Co0.40) D3.01'
_chemical_formula_structural 'Zr (Mn1.523 Co0.477) D3.36'
_chemical_formula_sum 'Co0.477 D3.36 Mn1.523 Zr'
_chemical_name_systematic
;
Zirconium manganese cobalt deuteride (1/1.5/0.5/3.4)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.3915(7)
_cell_length_b 5.3915(7)
_cell_length_c 8.780(1)
_cell_volume 221.0
_refine_ls_R_factor_all 0.009
_cod_original_formula_sum 'D3.36 Co.477 Mn1.523 Zr'
_cod_database_code 1008655
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4312(9) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.766 0 d
Co1 Co0 2 a 0. 0. 0. 0.234 0 d
Mn2 Mn0 6 h 0.829(3) 0.658(6) 0.25 0.76 0 d
Co2 Co0 6 h 0.829(3) 0.658(6) 0.25 0.24 0 d
D1 D0 24 l 0.048(2) 0.332(2) 0.556(1) 0.2317(50) 0 d
D2 D0 12 k 0.450(3) 0.900(6) 0.628(1) 0.4267(100) 0 d
D3 D0 6 h 0.454(3) 0.908(6) 0.25 0.4467(67) 0 d
D4 D0 6 h 0.198(3) 0.396(6) 0.25 0.0133(70) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Co0 0.000
D0 0.000
|
1008656.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008656.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008656
loop_
_publ_author_name
'Soubeyroux, J L'
'Pontonnier, L'
'Miraglia, S'
'Isnard, O'
'Fruchart, D'
'Akiba, E'
'Hayakawa, H'
'Fujitani, S'
'Yonezu, I'
_publ_section_title
;
Crystal structure and microstructure analysis of alloys Zr(Mn~1-
x~M~x~)~2~H~y~ with M=V,Fe,Co,Ni,Al and their hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 187
_journal_page_last 198
_journal_paper_doi 10.1524/zpch.1993.179.Part_1_2.187
_journal_volume 179
_journal_year 1993
_chemical_formula_analytical 'Zr (Mn1.82 Ni0.43) D2.96'
_chemical_formula_structural 'Zr (Mn1.658 Ni0.342) D2.85'
_chemical_formula_sum 'D2.85 Mn1.658 Ni0.342 Zr'
_chemical_name_systematic
;
Zirconium manganese nickel deuteride (1/1.7/0.3/2.9)
;
_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 4
_cell_length_a 5.371(3)
_cell_length_b 5.371(3)
_cell_length_c 8.729(5)
_cell_volume 218.1
_refine_ls_R_factor_all 0.011
_cod_original_formula_sum 'D2.85 Mn1.658 Ni.342 Zr'
_cod_database_code 1008656
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
Zr1 Zr0 4 f 0.3333 0.6667 0.442(3) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.88 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.12 0 d
Mn2 Mn0 6 h 0.826(4) 0.652(8) 0.25 0.812 0 d
Ni2 Ni0 6 h 0.826(4) 0.652(8) 0.25 0.188 0 d
D1 D0 24 l 0.058(6) 0.345(6) 0.573(5) 0.2033(67) 0 d
D2 D0 12 k 0.461(8) 0.922(16) 0.627(5) 0.3433(267) 0 d
D3 D0 6 h 0.450(9) 0.900(18) 0.25 0.400(13) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Ni0 0.000
D0 0.000
|
1008657.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008657
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and crystal structure of potassium manganese
cyclodecaphosphate octadecahydrate: K~2~Mn~4~P~10~O~30~ .
18H~2~O
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 545
_journal_page_last 550
_journal_paper_doi 10.1002/zaac.19946200327
_journal_volume 620
_journal_year 1994
_chemical_formula_structural 'K2 Mn4 (P10 O30) (H2 O)18'
_chemical_formula_sum 'H36 K2 Mn4 O48 P10'
_chemical_name_systematic
;
Dipotassium tetramanganese cyclo-decaphosphate 18-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 105.12(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.546(10)
_cell_length_b 15.211(10)
_cell_length_c 9.860(6)
_cell_volume 2106.1
_refine_ls_R_factor_all 0.044
_cod_database_code 1008657
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
Mn1 Mn2+ 4 e 0.32058(3) 0.63988(3) 0.03090(4) 1. 0 d
Mn2 Mn2+ 4 e 0.17788(4) 0.88451(4) 0.49366(5) 1. 0 d
K1 K1+ 4 e 0.59708(6) 0.36865(7) 0.55330(8) 1. 0 d
P1 P5+ 4 e 0.76077(5) 0.64925(5) 0.94095(7) 1. 0 d
P2 P5+ 4 e 0.90697(5) 0.05421(5) 0.22483(7) 1. 0 d
P3 P5+ 4 e 0.10547(5) 0.02369(5) 0.22334(7) 1. 0 d
P4 P5+ 4 e 0.05089(5) 0.83721(5) 0.18361(7) 1. 0 d
P5 P5+ 4 e 0.24815(5) 0.79682(6) 0.21652(7) 1. 0 d
O1 O2- 4 e 0.6514(2) 0.6263(2) 0.8780(3) 1. 0 d
O2 O2- 4 e 0.2725(2) 0.8635(2) 0.1050(2) 1. 0 d
O3 O2- 4 e 0.2720(2) 0.7571(2) 0.9072(2) 1. 0 d
O4 O2- 4 e 0.1779(2) 0.4174(2) 0.1015(2) 1. 0 d
O5 O2- 4 e 0.5074(2) 0.4241(2) 0.1961(2) 1. 0 d
O6 O2- 4 e 0.3758(2) 0.5358(2) 0.1794(3) 1. 0 d
O7 O2- 4 e 0.5895(2) 0.5769(2) 0.6278(2) 1. 0 d
O8 O2- 4 e 0.9248(2) 0.0664(1) 0.8602(2) 1. 0 d
O9 O2- 4 e 0.8337(2) 0.9270(2) 0.8487(2) 1. 0 d
O10 O2- 4 e 0.8579(2) -0.0067(2) 0.6235(2) 1. 0 d
O11 O2- 4 e 0.3638(2) 0.2808(1) 0.8469(2) 1. 0 d
O12 O2- 4 e 0.9439(2) 0.1661(2) 0.6636(2) 1. 0 d
O13 O2- 4 e 0.4639(2) 0.6944(2) 0.0812(2) 1. 0 d
O14 O2- 4 e 0.2969(2) 0.7124(2) 0.2118(2) 1. 0 d
O15 O2- 4 e 0.2649(2) 0.8457(2) 0.3505(2) 1. 0 d
O16 O2- 4 e 0.3246(2) 0.0855(2) 0.0144(4) 1. 2 d
O17 O2- 4 e 0.0003(2) 0.6717(3) 0.8988(4) 1. 2 d
O18 O2- 4 e 0.8059(3) 0.5564(3) 0.6212(3) 1. 2 d
O19 O2- 4 e 0.2892(4) 0.2581(3) 0.3984(4) 1. 2 d
O20 O2- 4 e 0.8746(4) 0.4858(5) 0.3149(6) 1. 2 d
O21 O2- 4 e 0.8153(8) 0.3809(6) 0.572(1) 1. 2 d
O22 O2- 4 e 0.0434(7) 0.2838(6) 0.3970(8) 1. 2 d
O23 O2- 4 e 0.9838(9) 0.409(1) 0.766(2) 1. 2 d
O24 O2- 4 e 0.483(3) 0.095(2) 0.505(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008658.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008658
loop_
_publ_author_name
'Abid, S'
'Rzaigui, M'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Chemical preparation, structural investigation, and thermal behavior of
a new cyclohexaphosphate: Zn~2~Cs~2~P~6~O~18~.8H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 180
_journal_page_last 184
_journal_paper_doi 10.1006/jssc.1994.1154
_journal_volume 110
_journal_year 1994
_chemical_formula_structural 'Zn2 Cs2 (P6 O18) (H2 O)8'
_chemical_formula_sum 'Cs2 H16 O26 P6 Zn2'
_chemical_name_systematic
;
Dizinc dicaesium cyclo-hexaphosphate octahydrate
;
_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 94.33(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.896(9)
_cell_length_b 12.663(7)
_cell_length_c 8.079(8)
_cell_volume 1213.5
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H16 Cs2 O26 P6 Zn2'
_cod_database_code 1008658
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
Cs1 Cs1+ 2 a 0.29176(5) 0. 0.37857(6) 1. 0 d
Cs2 Cs1+ 2 a 0.74770(5) 0.09353(5) 0.62544(7) 1. 0 d
Zn1 Zn2+ 2 a 0.01246(5) 0.16499(5) 0.05182(8) 1. 0 d
Zn2 Zn2+ 2 a 0.49842(5) 0.75590(5) 0.11232(8) 1. 0 d
P1 P5+ 2 a 0.9716(1) 0.4174(1) 0.0149(2) 1. 0 d
P2 P5+ 2 a 0.7690(1) 0.2867(1) -0.0129(2) 1. 0 d
P3 P5+ 2 a 0.6141(1) 0.3121(1) 0.2476(2) 1. 0 d
P4 P5+ 2 a 0.5249(1) 0.4999(1) 0.0775(2) 1. 0 d
P5 P5+ 2 a 0.2717(1) 0.1283(1) 0.9374(2) 1. 0 d
P6 P5+ 2 a 0.9193(1) 0.5604(1) 0.2839(2) 1. 0 d
O1 O2- 2 a 0.8471(3) 0.3851(3) 0.9437(5) 1. 0 d
O2 O2- 2 a 0.9505(4) 0.4507(3) 0.2004(5) 1. 0 d
O3 O2- 2 a -0.0074(3) 0.0075(3) 0.0832(5) 1. 0 d
O4 O2- 2 a 0.0453(3) 0.3223(3) 0.0251(6) 1. 0 d
O5 O2- 2 a 0.7330(3) 0.3201(4) 0.1668(5) 1. 0 d
O6 O2- 2 a 0.3283(3) 0.7902(4) 0.1372(5) 1. 0 d
O7 O2- 2 a 0.1623(3) 0.6899(3) -0.0035(6) 1. 0 d
O8 O2- 2 a 0.5718(4) 0.4328(3) 0.2370(5) 1. 0 d
O9 O2- 2 a 0.3619(4) 0.7888(4) 0.5742(5) 1. 0 d
O10 O2- 2 a 0.4643(3) 0.7429(3) 0.8565(5) 1. 0 d
O11 O2- 2 a 0.6401(3) 0.5378(3) 0.0025(5) 1. 0 d
O12 O2- 2 a 0.4659(3) 0.5935(4) 0.1406(6) 1. 0 d
O13 O2- 2 a 0.5332(4) 0.9288(3) 0.0482(5) 1. 0 d
O14 O2- 2 a 0.7880(3) 0.5747(4) 0.2280(5) 1. 0 d
O15 O2- 2 a 0.3326(3) 0.2246(3) 0.8896(6) 1. 0 d
O16 O2- 2 a 0.8099(3) 0.6363(3) 0.9337(5) 1. 0 d
O17 O2- 2 a 0.9294(4) 0.5413(4) 0.4648(5) 1. 0 d
O18 O2- 2 a -0.0157(4) 0.6471(3) 0.2117(5) 1. 0 d
O19 O2- 2 a 0.2480(4) 0.5078(6) 0.7573(7) 1. 2 d
O20 O2- 2 a 0.5255(4) 0.7967(5) 0.3562(5) 1. 2 d
O21 O2- 2 a 0.0044(6) 0.1842(4) 0.3024(6) 1. 2 d
O22 O2- 2 a 0.2654(5) 0.3768(5) 0.1716(8) 1. 2 d
O23 O2- 2 a 0.2805(6) 0.2543(7) 0.4670(9) 1. 2 d
O24 O2- 2 a 0.5415(9) 0.0470(8) 0.366(1) 1. 2 d
O25 O2- 2 a 0.083(1) 0.809(1) 0.451(1) 1. 2 d
O26 O2- 2 a 0.882(2) 0.852(2) 0.362(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008659.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008659
loop_
_publ_author_name
'Huang, Q'
'Soubeyroux, J L'
'Chmaissem, O'
'Natali Sora, I'
'Santoro, A'
'Cava, R J'
'Krajewski, J J'
'Peck, W F jr'
_publ_section_title
;
Neutron powder diffraction study of the crystal structures of
Sr~2~RuO~4~ and Sr~2~IrO~4~ at room temperature and at 10K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 361
_journal_paper_doi 10.1006/jssc.1994.1316
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Sr2 Ru O4'
_chemical_formula_sum 'O4 Ru Sr2'
_chemical_name_systematic 'Distrontium ruthenium(IV) oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8730(3)
_cell_length_b 3.8730(3)
_cell_length_c 12.7323(9)
_cell_volume 191.0
_refine_ls_R_factor_all 0.09
_cod_database_code 1008659
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. 0.3525(2) 1. 0 d
Ru1 Ru4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1624(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ru4+ 4.000
O2- -2.000
|
1008660.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008660
loop_
_publ_author_name
'Huang, Q'
'Soubeyroux, J L'
'Chmaissem, O'
'Natali Sora, I'
'Santoro, A'
'Cava, R J'
'Krajewski, J J'
'Peck, W F jr'
_publ_section_title
;
Neutron powder diffraction study of the crystal structures of
Sr~2~RuO~4~ and Sr~2~IrO~4~ at room temperature and at 10K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 361
_journal_paper_doi 10.1006/jssc.1994.1316
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Sr2 Ru O4'
_chemical_formula_sum 'O4 Ru Sr2'
_chemical_name_systematic 'Distrontium ruthenium(IV) oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.86358(7)
_cell_length_b 3.86358(7)
_cell_length_c 12.7155(4)
_cell_volume 189.8
_refine_ls_R_factor_all 0.089
_cod_database_code 1008660
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. 0.3526(2) 1. 0 d
Ru1 Ru4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1625(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ru4+ 4.000
O2- -2.000
|
1008661.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008661
loop_
_publ_author_name
'Huang, Q'
'Soubeyroux, J L'
'Chmaissem, O'
'Natali Sora, I'
'Santoro, A'
'Cava, R J'
'Krajewski, J J'
'Peck, W F jr'
_publ_section_title
;
Neutron powder diffraction study of the crystal structures of
Sr~2~RuO~4~ and Sr~2~IrO~4~ at room temperature and at 10K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 361
_journal_paper_doi 10.1006/jssc.1994.1316
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Sr2 Ir O4'
_chemical_formula_sum 'Ir O4 Sr2'
_chemical_name_systematic 'Distrontium iridium(IV) oxide'
_space_group_IT_number 142
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2aw -1bw'
_symmetry_space_group_name_H-M 'I 41/a c d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.4994(1)
_cell_length_b 5.4994(1)
_cell_length_c 25.78409(80)
_cell_volume 779.8
_refine_ls_R_factor_all 0.079
_cod_original_sg_symbol_H-M 'I 41/a c d S'
_cod_database_code 1008661
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
x,1/2+y,1/4-z
x,1/2-y,3/4-z
-x,-y,z
-x,y,1/2+z
-x,1/2-y,1/4-z
-x,1/2+y,3/4-z
-y,x,-z
y,x,1/2-z
1/2-y,x,3/4+z
1/2+y,x,1/4+z
y,-x,-z
-y,-x,1/2-z
1/2+y,-x,3/4+z
1/2-y,-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,y,3/4-z
1/2+x,-y,1/4-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,-y,3/4-z
1/2-x,y,1/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2+x,-z
-y,1/2+x,1/4+z
y,1/2+x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
y,1/2-x,1/4+z
-y,1/2-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 16 d 0. 0. 0.17537(8) 1. 0 d
Ir1 Ir4+ 8 a 0. 0. 0. 1. 0 d
O1 O2- 16 f 0.1998(4) 0.1998(4) 0.25 0.833(8) 0 d
O2 O2- 16 f 0.3002(4) 0.3002(4) 0.25 0.167(8) 0 d
O3 O2- 16 d 0. 0. 0.0802(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ir4+ 4.000
O2- -2.000
|
1008662.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008662
loop_
_publ_author_name
'Huang, Q'
'Soubeyroux, J L'
'Chmaissem, O'
'Natali Sora, I'
'Santoro, A'
'Cava, R J'
'Krajewski, J J'
'Peck, W F jr'
_publ_section_title
;
Neutron powder diffraction study of the crystal structures of
Sr~2~RuO~4~ and Sr~2~IrO~4~ at room temperature and at 10K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 361
_journal_paper_doi 10.1006/jssc.1994.1316
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Sr2 Ir O4'
_chemical_formula_sum 'Ir O4 Sr2'
_chemical_name_systematic 'Distrontium iridium(IV) oxide'
_space_group_IT_number 142
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2aw -1bw'
_symmetry_space_group_name_H-M 'I 41/a c d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.48463(9)
_cell_length_b 5.48463(9)
_cell_length_c 25.7977(7)
_cell_volume 776.0
_refine_ls_R_factor_all 0.079
_cod_original_sg_symbol_H-M 'I 41/a c d S'
_cod_database_code 1008662
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
x,1/2+y,1/4-z
x,1/2-y,3/4-z
-x,-y,z
-x,y,1/2+z
-x,1/2-y,1/4-z
-x,1/2+y,3/4-z
-y,x,-z
y,x,1/2-z
1/2-y,x,3/4+z
1/2+y,x,1/4+z
y,-x,-z
-y,-x,1/2-z
1/2+y,-x,3/4+z
1/2-y,-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,y,3/4-z
1/2+x,-y,1/4-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,-y,3/4-z
1/2-x,y,1/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2+x,-z
-y,1/2+x,1/4+z
y,1/2+x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
y,1/2-x,1/4+z
-y,1/2-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 16 d 0. 0. 0.17573(6) 1. 0 d
Ir1 Ir4+ 8 a 0. 0. 0. 1. 0 d
O1 O2- 16 f 0.1981(3) 0.1981(3) 0.25 0.861(7) 0 d
O2 O2- 16 f 0.3019(3) 0.3019(3) 0.25 0.139(7) 0 d
O3 O2- 16 d 0. 0. 0.07974(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ir4+ 4.000
O2- -2.000
|
1008663.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008663
loop_
_publ_author_name
'Rzaigui, M'
'Bagieu, M'
_publ_section_title
;
Synthesis and crystal structure of the lithium cyclohexaphosphate
hydrate Li~6~P~6~O~18~ . 9H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 11
_journal_page_last 17
_journal_paper_doi 10.1006/jssc.1994.1002
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Li6 (P6 O18) (H2 O)8.24'
_chemical_formula_sum 'H16.48 Li6 O26.24 P6'
_chemical_name_systematic
;
Lithium cyclo-hexaphosphate hydrate (6/1/8.2)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.95(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.429(8)
_cell_length_b 11.794(5)
_cell_length_c 14.369(9)
_cell_volume 2351.1
_refine_ls_R_factor_all 0.049
_cod_database_code 1008663
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
P1 P5+ 8 f 0.09453(7) 0.20127(9) 0.58642(8) 1. 0 d
P2 P5+ 8 f 0.11657(7) -0.21049(9) 0.48456(8) 1. 0 d
P3 P5+ 8 f 0.20707(7) 0.00746(9) 0.57128(9) 1. 0 d
O1 O2- 8 f 0.1428(2) 0.2719(3) 0.5377(3) 1. 0 d
O2 O2- 8 f 0.1069(2) 0.2293(3) 0.6917(2) 1. 0 d
O3 O2- 8 f 0.0169(2) 0.1977(3) -0.0087(2) 1. 0 d
O4 O2- 8 f 0.1229(2) 0.0721(3) 0.5846(3) 1. 0 d
O5 O2- 8 f 0.0987(2) -0.2604(3) 0.3827(2) 1. 0 d
O6 O2- 8 f 0.1845(2) -0.2683(3) 0.5800(2) 1. 0 d
O7 O2- 8 f 0.1477(2) -0.0822(3) 0.4836(2) 1. 0 d
O8 O2- 8 f 0.2546(2) 0.0853(3) 0.5270(3) 1. 0 d
O9 O2- 8 f 0.2329(3) 0.4467(3) 0.8312(3) 1. 0 d
O10 O2- 8 f 0.1552(3) 0.4828(3) 0.1305(3) 1. 2 d
O11 O2- 8 f 0.4636(3) -0.0033(4) 0.6031(3) 1. 2 d
O12 O2- 4 e 0. 0.9642(5) 0.25 1. 2 d
O13 O2- 4 e 0. 0.1513(9) 0.25 0.692(14) 2 d
O14 O2- 8 f 0.9198(8) 0.214(2) 0.239(1) 0.61(1) 2 d
O15 O2- 8 f 0.147(1) 0.184(2) 0.301(2) 0.28(1) 2 d
O16 O2- 4 e 0. 0.339(3) 0.25 0.244(14) 2 d
O17 O2- 8 f 0.044(1) 0.042(1) 0.256(1) 0.261(9) 2 d
Li1 Li1+ 8 f 0.6912(5) 0.2114(7) 0.3238(5) 1. 0 d
Li2 Li1+ 8 f 0.1433(6) 0.4296(7) 0.5111(6) 1. 0 d
Li3 Li1+ 4 e 0. 0.806(1) 0.25 1. 0 d
Li4 Li1+ 4 d 0.25 0.25 0.5 1. 0 d
H1 H1+ 8 f 0.316(4) 0.986(7) 0.313(5) 1. 0 d
H2 H1+ 8 f 0.832(5) 0.416(7) 0.382(5) 1. 0 d
H3 H1+ 8 f 0.021(5) 0.488(7) 0.128(5) 1. 0 d
H4 H1+ 8 f 0.059(5) 0.512(8) 0.462(6) 1. 0 d
H5 H1+ 8 f -1. -1. -1. 4.24 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1008664.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008664
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O4 (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Sm Cr O4'
_chemical_formula_sum 'Cr O4 Sm'
_chemical_name_systematic 'Samarium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.251
_cell_length_b 7.251
_cell_length_c 6.356
_cell_volume 334.2
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008664
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr5+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Cr5+ 5.000
O2- -2.000
|
1008665.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008665
loop_
_publ_author_name
'Sapina, F'
'Rodriguez-Carvajal, J'
'Sanchis, M J'
'Ibanez, R'
'Beltran, A'
'Beltran, D'
_publ_section_title 'Crystal and magnetic structure of Li2 Cu O2'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 779
_journal_page_last 784
_journal_paper_doi 10.1016/0038-1098(90)90934-4
_journal_volume 74
_journal_year 1990
_chemical_formula_structural 'Li2 Cu O2'
_chemical_formula_sum 'Cu Li2 O2'
_chemical_name_systematic 'Dilithium copper oxide'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.65447(5)
_cell_length_b 2.86022(3)
_cell_length_c 9.3774(1)
_cell_volume 98.0
_refine_ls_R_factor_all 0.0313
_cod_duplicate_entry 1006072
_cod_database_code 1008665
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 j 0.5 0. 0.2869(3) 1. 0 d
Cu1 Cu2+ 2 b 0. 0.5 0.5 1. 0 d
O1 O2- 4 i 0. 0. 0.3577(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
O2- -2.000
|
1008666.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008666
loop_
_publ_author_name
'Sapina, F'
'Rodriguez-Carvajal, J'
'Sanchis, M J'
'Ibanez, R'
'Beltran, A'
'Beltran, D'
_publ_section_title 'Crystal and magnetic structure of Li2 Cu O2'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 779
_journal_page_last 784
_journal_paper_doi 10.1016/0038-1098(90)90934-4
_journal_volume 74
_journal_year 1990
_chemical_formula_structural 'Li2 Cu O2'
_chemical_formula_sum 'Cu Li2 O2'
_chemical_name_systematic 'Dilithium copper oxide'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.66153(5)
_cell_length_b 2.86277(2)
_cell_length_c 9.39258(9)
_cell_volume 98.5
_refine_ls_R_factor_all 0.0349
_cod_duplicate_entry 1006073
_cod_database_code 1008666
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 j 0.5 0. 0.2869(3) 1. 0 d
Cu1 Cu2+ 2 b 0. 0.5 0.5 1. 0 d
O1 O2- 4 i 0. 0. 0.3578(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
O2- -2.000
|
1008667.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008667
loop_
_publ_author_name
'Renevier, H'
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
_publ_section_title
;
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3
O6+x with 0.05< y< 0.33
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 143
_journal_page_last 159
_journal_paper_doi 10.1016/0921-4534(94)90895-8
_journal_volume 220
_journal_year 1994
_chemical_formula_structural
;
Y Ba2 (Cu0.66 Co0.34) (Cu1.995 Co0.005) O7.29
;
_chemical_formula_sum 'Ba2 Co0.345 Cu2.655 O7.29 Y'
_chemical_name_systematic
;
Yttrium barium copper cobalt oxide (1/2/2.7/0.4/7.3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8684(1)
_cell_length_b 3.8684(1)
_cell_length_c 11.6596(3)
_cell_volume 174.5
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'Ba2 Co.345 Cu2.655 O7.29 Y'
_cod_database_code 1008667
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O3 8.1(4) 0. 0. 4.4(3) 0. 2.2(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1858(2) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.66(1) 0 d
Co1 Co3+ 1 a 0. 0. 0. 0.34(1) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3580(2) 0.9975(105) 0 d
Co2 Co3+ 2 g 0. 0. 0.3580(2) 0.0025(105) 0 d
O1 O2- 2 g 0. 0. 0.1559(2) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3768(1) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.643(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.462
Co3+ 3.000
O2- -2.000
|
1008668.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008668
loop_
_publ_author_name
'Renevier, H'
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
_publ_section_title
;
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3
O6+x with 0.05< y< 0.33
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 143
_journal_page_last 159
_journal_paper_doi 10.1016/0921-4534(94)90895-8
_journal_volume 220
_journal_year 1994
_chemical_formula_structural 'Y Ba2 (Cu0.46 Co0.54) (Cu1.97 Co0.03) O7.34'
_chemical_formula_sum 'Ba2 Co0.57 Cu2.43 O7.34 Y'
_chemical_name_systematic
;
Yttrium barium copper cobalt oxide (1/2/2.4/0.6/7.3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8865(1)
_cell_length_b 3.8865(1)
_cell_length_c 11.6425(3)
_cell_volume 175.9
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'Ba2 Co.57 Cu2.43 O7.34 Y'
_cod_database_code 1008668
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O3 8.7(5) 0. 0. 3.7(3) 0. 2.1(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1865(2) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.46(1) 0 d
Co1 Co3+ 1 a 0. 0. 0. 0.54(1) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3589(2) 0.985(10) 0 d
Co2 Co3+ 2 g 0. 0. 0.3589(2) 0.015(10) 0 d
O1 O2- 2 g 0. 0. 0.1548(3) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3768(1) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.67(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.457
Co3+ 3.000
O2- -2.000
|
1008669.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008669
loop_
_publ_author_name
'Renevier, H'
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
_publ_section_title
;
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3
O6+x with 0.05< y< 0.33
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 143
_journal_page_last 159
_journal_paper_doi 10.1016/0921-4534(94)90895-8
_journal_volume 220
_journal_year 1994
_chemical_formula_structural 'Y Ba2 (Cu0.65 Co0.35) (Cu1.97 Co0.03) O6.91'
_chemical_formula_sum 'Ba2 Co0.38 Cu2.62 O6.91 Y'
_chemical_name_systematic
;
Yttrium barium copper cobalt oxide (1/2/2.6/0.4/6.9)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8772(1)
_cell_length_b 3.8772(1)
_cell_length_c 11.7352(3)
_cell_volume 176.4
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'Ba2 Co.38 Cu2.62 O6.91 Y'
_cod_database_code 1008669
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O3 15.2(9) 0. 0. 4.5(8) 0. 2.8(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1935(2) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.65(2) 0 d
Co1 Co3+ 1 a 0. 0. 0. 0.35(2) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3614(2) 0.985(10) 0 d
Co2 Co3+ 2 g 0. 0. 0.3614(2) 0.015(10) 0 d
O1 O2- 2 g 0. 0. 0.1504(3) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3793(1) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.455(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.168
Co3+ 3.000
O2- -2.000
|
1008670.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008670.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008670
loop_
_publ_author_name
'Renevier, H'
'Hodeau, J L'
'Marezio, M'
'Santoro, A'
_publ_section_title
;
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3
O6+x with 0.05< y< 0.33
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 143
_journal_page_last 159
_journal_paper_doi 10.1016/0921-4534(94)90895-8
_journal_volume 220
_journal_year 1994
_chemical_formula_structural
;
Y Ba2 (Cu0.476 Co0.524) (Cu1.97 Co0.03) O7.12
;
_chemical_formula_sum 'Ba2 Co0.554 Cu2.446 O7.12 Y'
_chemical_name_systematic
;
Yttrium barium copper cobalt oxide (1/2/2.4/0.6/7.1)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8850(1)
_cell_length_b 3.8850(1)
_cell_length_c 11.7055(3)
_cell_volume 176.7
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ba2 Co.554 Cu2.446 O7.12 Y'
_cod_database_code 1008670
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O3 12.9(7) 0. 0. 5.9(6) 0. 1.3(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1911(3) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.476(15) 0 d
Co1 Co3+ 1 a 0. 0. 0. 0.524(15) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3601(2) 0.985(10) 0 d
Co2 Co3+ 2 g 0. 0. 0.3601(2) 0.015(10) 0 d
O1 O2- 2 g 0. 0. 0.1534(3) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3784(2) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.56(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.280
Co3+ 3.000
O2- -2.000
|
1008671.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008671
loop_
_publ_author_name
'Bordet, P'
'Moshopoulou, E'
'Liesert, S'
'Capponi, J J'
_publ_section_title
;
Structure and physical properties of Li(1-x) Nb O2 single crystals
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 745
_journal_page_last 746
_journal_volume 235
_journal_year 1994
_chemical_formula_structural 'Li Nb O2'
_chemical_formula_sum 'Li Nb O2'
_chemical_name_systematic 'Lithium niobium(III) 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 2.9210(9)
_cell_length_b 2.9210(9)
_cell_length_c 10.459(4)
_cell_volume 77.3
_refine_ls_R_factor_all 0.012
_cod_database_code 1008671
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
Li1 Li1+ 2 a 0. 0. 0. 1. 0 d
Nb1 Nb3+ 2 d 0.3333 0.6667 0.75 1. 0 d
O1 O2- 4 f 0.3333 0.6667 0.1285(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Nb3+ 3.000
O2- -2.000
|
1008672.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008672
loop_
_publ_author_name
'Bordet, P'
'Moshopoulou, E'
'Liesert, S'
'Capponi, J J'
_publ_section_title
;
Structure and physical properties of Li(1-x) Nb O2 single crystals
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 745
_journal_page_last 746
_journal_volume 235
_journal_year 1994
_chemical_formula_structural 'Li0.795 Nb O2'
_chemical_formula_sum 'Li0.795 Nb O2'
_chemical_name_systematic 'Lithium niobium oxide (0.8/1/2)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 2.9239(4)
_cell_length_b 2.9239(4)
_cell_length_c 20.91299(200)
_cell_volume 154.8
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'Li.795 Nb O2'
_cod_database_code 1008672
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 1 a 0. 0. 0. 1. 0 d
Li2 Li1+ 1 b 0. 0. 0.5 0.5(1) 0 d
Li3 Li1+ 2 c 0. 0. 0.248(6) 0.84(7) 0 d
Nb1 Nb3+ 2 d 0.3333 0.6667 0.3741(2) 1. 0 d
Nb2 Nb3+ 2 d 0.3333 0.6667 0.8755(2) 1. 0 d
O1 O2- 2 d 0.3333 0.6667 0.058(1) 1. 0 d
O2 O2- 2 d 0.3333 0.6667 0.680(1) 1. 0 d
O3 O2- 2 d 0.3333 0.6667 0.188(1) 1. 0 d
O4 O2- 2 d 0.3333 0.6667 0.572(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Nb3+ 3.205
O2- -2.000
|
1008673.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008673
loop_
_publ_author_name
'Verni\`ere, A.'
'Lejay, P.'
'Bordet, P.'
'Chenavas, J.'
'Brison, J. P.'
'Haen, P.'
'Boucherle, J. X.'
_publ_section_title
;
Crystal structures and physical properties of some new ternary
compounds U2 T3X (T= Ru, Os; X= Si, Ge)
;
_journal_coden_ASTM JALCEU
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 251
_journal_page_last 255
_journal_paper_doi 10.1016/0925-8388(94)91108-8
_journal_volume 209
_journal_year 1994
_chemical_formula_structural 'U2 Os3.32 Si0.68'
_chemical_formula_sum 'Os3.32 Si0.68 U2'
_chemical_name_systematic 'Uranium osmium silicide (2/3.3/0.7)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.436(2)
_cell_length_b 7.436(2)
_cell_length_c 7.436(2)
_cell_volume 411.2
_database_code_amcsd 0016559
_exptl_crystal_density_diffrn 18.200
_refine_ls_R_factor_all 0.049
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Os3.32 Si.68 U2'
_cod_database_code 1008673
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U0 8 a 0.125 0.125 0.125(5) 1. 0 d
Os1 Os0 16 d 0.5 0.5 0.5 0.83 0 d
Si1 Si0 16 d 0.5 0.5 0.5 0.17 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U0 0.000
Os0 0.000
Si0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016559
|
1008674.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008674
loop_
_publ_author_name
'Kopnin, E M'
'Antipov, E V'
'Capponi, J J'
'Bordet, P'
'Chaillout, C'
'de Brion, S'
'Marezio, M'
'Bobylev, A P'
'Van Tendeloo, G'
_publ_section_title
;
Suppression of superconductivity in Hg-1223 and Hg-1234 by partial
replacement of Hg by carbon
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 222
_journal_page_last 232
_journal_paper_doi 10.1016/0921-4534(95)00010-0
_journal_volume 243
_journal_year 1995
_chemical_formula_structural 'Hg0.692 Ba2 Ca2 Cu3 O8.60'
_chemical_formula_sum 'Ba2 Ca2 Cu3 Hg0.692 O8.6'
_chemical_name_systematic
;
Mercury barium calcium copper oxide (0.69/2/2/3/8.6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.86521(7)
_cell_length_b 3.86521(7)
_cell_length_c 15.6486(4)
_cell_volume 233.8
_refine_ls_R_factor_all 0.084
_cod_original_formula_sum 'Ba2 Ca2 Cu3 Hg.692 O8.6'
_cod_database_code 1008674
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.029(1) 0. 0. 0.029(1) 0. -0.001(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 b 0. 0. 0.5 0.692(6) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.3276(1) 1. 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.1059(3) 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 2 g 0. 0. 0.2041(2) 1. 0 d
O1 O2- 2 f 0.5 0. 0. 1. 0 d
O2 O2- 4 i 0.5 0. 0.1990(7) 1. 0 d
O3 O2- 2 g 0. 0. 0.388(1) 1. 0 d
O4 O2- 1 d 0.5 0.5 0.5 0.60(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Ca2+ 2.000
Cu3+ 2.605
O2- -2.000
|
1008675.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008675
loop_
_publ_author_name
'Alexandre, E T'
'Loureiro, S M'
'Antipov, E V'
'Bordet, P'
'de Brion, S'
'Capponi, J J'
'Marezio, M'
_publ_section_title
;
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 207
_journal_page_last 211
_journal_paper_doi 10.1016/0921-4534(95)00094-1
_journal_volume 245
_journal_year 1995
_chemical_formula_structural 'Hg0.96 Ba2 Cu O4.34'
_chemical_formula_sum 'Ba2 Cu Hg0.96 O4.34'
_chemical_name_systematic 'Mercury barium copper oxide (0.96/2/1/4.34)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.86390(4)
_cell_length_b 3.86390(4)
_cell_length_c 9.4771(2)
_cell_volume 141.5
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'Ba2 Cu Hg.96 O4.34'
_cod_database_code 1008675
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.96 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2946(2) 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 g 0. 0. 0.211(2) 1. 0 d
O2 O2- 2 e 0. 0.5 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.34(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu3+ 2.760
O2- -2.000
|
1008676.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008676
loop_
_publ_author_name
'Alexandre, E T'
'Loureiro, S M'
'Antipov, E V'
'Bordet, P'
'de Brion, S'
'Capponi, J J'
'Marezio, M'
_publ_section_title
;
On the possibility of replacing Hg by Cu in the Hg Ba2 Cu O(4+d) phase
synthesized under high-pressure
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 207
_journal_page_last 211
_journal_paper_doi 10.1016/0921-4534(95)00094-1
_journal_volume 245
_journal_year 1995
_chemical_formula_analytical 'Hg0.9 Cu0.1 Ba2 Cu O4.34'
_chemical_formula_structural 'Hg0.98 Ba2 Cu O4.34'
_chemical_formula_sum 'Ba2 Cu Hg0.98 O4.34'
_chemical_name_systematic 'Mercury barium copper oxide (0.98/2/1/4.34)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.86586(5)
_cell_length_b 3.86586(5)
_cell_length_c 9.4764(3)
_cell_volume 141.6
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'Ba2 Cu Hg.98 O4.34'
_cod_database_code 1008676
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.98(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2950(2) 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 g 0. 0. 0.203(2) 1. 0 d
O2 O2- 2 e 0. 0.5 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.34(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu3+ 2.720
O2- -2.000
|
1008677.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008677
loop_
_publ_author_name
'Levy, D'
'Fu, W T'
'Ijdo, D J W'
'Catti, M'
_publ_section_title
;
Crystal structure of Bi Pb Sr2 Mn O6 by powder neutron diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 8
_journal_name_full 'Solid State Communications'
_journal_page_first 659
_journal_page_last 663
_journal_paper_doi 10.1016/0038-1098(94)90448-0
_journal_volume 92
_journal_year 1994
_chemical_formula_structural 'Bi Pb Sr2 Mn O6'
_chemical_formula_sum 'Bi Mn O6 Pb Sr2'
_chemical_name_systematic
;
Bismuth lead distrontium manganese(III) oxide
;
_space_group_IT_number 66
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 66
_symmetry_space_group_name_Hall '-A 2a 2'
_symmetry_space_group_name_H-M 'A m a a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3204(3)
_cell_length_b 5.3796(3)
_cell_length_c 23.71399(100)
_cell_volume 678.7
_refine_ls_R_factor_all 0.0383
_cod_database_code 1008677
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,-z
1/2-x,-y,z
-x,-y,-z
-x,y,z
1/2+x,-y,z
1/2+x,y,-z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Mn3+ 4 e 0. 0.25 0.25 1. 0 d
Bi1 Bi3+ 8 l 0. 0.2496(1) 0.0609(1) 0.5 0 d
Pb1 Pb2+ 8 l 0. 0.2496(1) 0.0609(1) 0.5 0 d
Sr1 Sr2+ 8 l 0. 0.7468(10) 0.1710(1) 1. 0 d
O1 O2- 8 h 0.25 0. 0.2470(3) 1. 0 d
O2 O2- 8 l 0. 0.2629(13) 0.1519(2) 1. 0 d
O3 O2- 16 m 0.3978(9) 0.1525(7) 0.0653(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
Bi3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
O2- -2.000
|
1008678.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008678
loop_
_publ_author_name
'Verniere, A'
'Lejay, P'
'Bordet, P'
'Chenavas, J'
'Tholence, J L'
'Boucherle, J X'
'Keller, N'
_publ_section_title
;
Crystal structure and physical properties of new ternary silicides R4
T13 X9 (R, rare earth or uranium; T, rhodium or iridium; X, silicon or
germanium)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 197
_journal_page_last 203
_journal_paper_doi 10.1016/0925-8388(94)01400-0
_journal_volume 218
_journal_year 1995
_chemical_formula_structural 'Er4 Ir13 Si9'
_chemical_formula_sum 'Er4 Ir13 Si9'
_chemical_name_systematic 'Erbium iridium silicide (4/13/9)'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 18.84799(300)
_cell_length_b 10.918(2)
_cell_length_c 3.9153(5)
_cell_volume 805.7
_refine_ls_R_factor_all 0.023
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_database_code 1008678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Er1 0.0071(6) 0.0015(6) 0. 0.0104(6) 0. 0.0052(6)
Er2 0.0073(8) 0. 0. 0.0076(8) 0. 0.0051(9)
Er3 0.0061(8) 0. 0. 0.0085(8) 0. 0.0052(9)
Ir1 0.0041(4) .0000(5) 0. 0.0060(5) 0. 0.0029(5)
Ir2 0.0023(6) 0. 0. 0.0079(7) 0. 0.0195(9)
Ir3 0.0052(7) 0. 0. 0.0058(7) 0. 0.0044(7)
Ir4 0.0024(6) 0. 0. 0.0067(7) 0. 0.0032(8)
Ir5 0.0018(5) 0.0002(5) 0. 0.0071(5) 0. 0.0042(5)
Ir6 0.0041(4) -0.0013(5) 0. 0.0076(5) 0. 0.0028(5)
Ir7 0.0031(4) -0.0010(4) 0. 0.0061(5) 0. 0.0028(5)
Ir8 0.0043(4) .0000(5) 0. 0.0055(5) 0. 0.0044(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
Er1 Er3+ 4 f 0.79224(7) 0.0592(1) 0.25 1. 0 d
Er2 Er3+ 2 b 0.4804(1) 0.75 0.25 1. 0 d
Er3 Er3+ 2 a 0.9784(1) 0.25 0.25 1. 0 d
Ir1 Ir2+ 4 f 0.66439(6) 0.0664(1) 0.75 1. 0 d
Ir2 Ir2+ 2 b 0.85797(9) 0.25 0.75 1. 0 d
Ir3 Ir2+ 2 a 0.65711(9) 0.25 0.25 1. 0 d
Ir4 Ir2+ 2 b 0.22752(9) 0.25 0.75 1. 0 d
Ir5 Ir2+ 4 f 0.46076(6) 0.0607(1) 0.25 1. 0 d
Ir6 Ir2+ 4 f 0.04654(6) 0.0496(1) 0.75 1. 0 d
Ir7 Ir2+ 4 f 0.85708(6) 0.8743(1) 0.75 1. 0 d
Ir8 Ir2+ 4 f 0.64473(6) 0.8777(1) 0.25 1. 0 d
Si1 Si4- 2 a 0.6016(7) 0.75 0.75 1. 0 d
Si2 Si4- 4 f 0.5844(4) 0.4304(8) 0.25 1. 0 d
Si3 Si4- 4 f 0.9183(5) 0.0611(9) 0.75 1. 0 d
Si4 Si4- 2 b 0.8975(7) 0.75 0.25 1. 0 d
Si5 Si4- 4 f 0.2708(5) 0.3778(8) 0.25 1. 0 d
Si6 Si4- 2 b 0.2666(6) 0.75 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Ir2+ 1.846
Si4- -4.000
|
1008679.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008679
loop_
_publ_author_name
'Verniere, A'
'Lejay, P'
'Bordet, P'
'Chenavas, J'
'Tholence, J L'
'Boucherle, J X'
'Keller, N'
_publ_section_title
;
Crystal structure and physical properties of new ternary silicides R4
T13 X9 (R, rare earth or uranium; T, rhodium or iridium; X, silicon or
germanium)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 197
_journal_page_last 203
_journal_paper_doi 10.1016/0925-8388(94)01400-0
_journal_volume 218
_journal_year 1995
_chemical_formula_structural 'Ce Ir3 Si2'
_chemical_formula_sum 'Ce Ir3 Si2'
_chemical_name_systematic 'Cerium iridium silicide (1/3/2)'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1838(2)
_cell_length_b 9.7373(3)
_cell_length_c 5.6018(2)
_cell_volume 391.9
_refine_ls_R_factor_all 0.089
_cod_database_code 1008679
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2-x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ce1 0.0071(6) 0.0015(6) 0. 0.0104(6) 0. 0.0052(6)
Ir1 0.0073(8) 0. 0. 0.0076(8) 0. 0.0051(9)
Ir2 0.0061(8) 0. 0. 0.0085(8) 0. 0.0052(9)
Si1 0.0041(4) .0000(5) 0. 0.0060(5) 0. 0.0029(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
Ce1 Ce3+ 4 e 0. 0.25 0.7201(5) 1. 0 d
Ir1 Ir2+ 8 f 0.2817(2) 0. 0. 1. 0 d
Ir2 Ir2+ 4 c 0.25 0.25 0.25 1. 0 d
Si1 Si4- 8 h 0. 0.0749(7) 0.1956(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Ir2+ 1.667
Si4- -4.000
|
1008680.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008680
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Mn0.1)2 D2.46'
_chemical_formula_sum 'Cr1.8 D2.46 Mn0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium manganese deuteride (1/1.8/0.2/2.46)
;
_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 4
_cell_length_a 5.381(3)
_cell_length_b 5.381(3)
_cell_length_c 8.798(6)
_cell_volume 220.6
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'D2.46 Cr1.8 Mn.2 Zr'
_cod_database_code 1008680
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4360(6) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.9 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.839(3) 0.678(6) 0.25 0.9 0 d
Mn2 Mn0 6 h 0.839(3) 0.678(6) 0.25 0.1 0 d
D1 D0 24 l 0.0332 0.3118 0.556 0.195(10) 0 d
D2 D0 12 k 0.458 0.916 0.636 0.20(2) 0 d
D3 D0 6 h 0.465 0.93 0.25 0.46(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Mn0 0.000
D0 0.000
|
1008681.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008681
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Fe0.1)2 D3.66'
_chemical_formula_sum 'Cr1.8 D3.66 Fe0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium iron deuteride (1/1.8/0.2/3.66)
;
_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 4
_cell_length_a 5.374(2)
_cell_length_b 5.374(2)
_cell_length_c 8.784(4)
_cell_volume 219.7
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'D3.66 Cr1.8 Fe.2 Zr'
_cod_database_code 1008681
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4370(6) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.9 0 d
Fe1 Fe0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.839(2) 0.678(4) 0.25 0.9 0 d
Fe2 Fe0 6 h 0.839(2) 0.678(4) 0.25 0.1 0 d
D1 D0 24 l 0.0334 0.3117 0.5529 0.27(1) 0 d
D2 D0 12 k 0.4587 0.9174 0.6363 0.39(2) 0 d
D3 D0 6 h 0.4653 0.9306 0.25 0.48(2) 0 d
D4 D0 6 h 0.202 0.404 0.25 0.10(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Fe0 0.000
D0 0.000
|
1008682.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008682.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008682
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Co0.1)2 D3.615'
_chemical_formula_sum 'Co0.2 Cr1.8 D3.615 Zr'
_chemical_name_systematic
;
Zirconium chromium cobalt deuteride (1/1.8/0.2/3.62)
;
_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 4
_cell_length_a 5.370(2)
_cell_length_b 5.370(2)
_cell_length_c 8.789(3)
_cell_volume 219.5
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'D3.615 Co.2 Cr1.8 Zr'
_cod_database_code 1008682
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4340(7) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.9 0 d
Co1 Co0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.838(2) 0.676(4) 0.25 0.9 0 d
Co2 Co0 6 h 0.838(2) 0.676(4) 0.25 0.1 0 d
D1 D0 24 l 0.0426 0.3237 0.5571 0.285(5) 0 d
D2 D0 12 k 0.4541 0.9082 0.6395 0.33(2) 0 d
D3 D0 6 h 0.461 0.922 0.25 0.470(24) 0 d
D4 D0 6 h 0.202 0.404 0.25 0.14(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Co0 0.000
D0 0.000
|
1008683.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008683
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Ni0.1)2 D3.525'
_chemical_formula_sum 'Cr1.8 D3.525 Ni0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.8/0.2/3.53)
;
_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 4
_cell_length_a 5.367(2)
_cell_length_b 5.367(2)
_cell_length_c 8.793(3)
_cell_volume 219.3
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'D3.525 Cr1.8 Ni.2 Zr'
_cod_database_code 1008683
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4362(7) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.9 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.834(2) 0.668(4) 0.25 0.9 0 d
Ni2 Ni0 6 h 0.834(2) 0.668(4) 0.25 0.1 0 d
D1 D0 24 l 0.0466 0.3387 0.5562 0.275(5) 0 d
D2 D0 12 k 0.4593 0.9186 0.6244 0.31(2) 0 d
D3 D0 6 h 0.4585 0.917 0.25 0.430(22) 0 d
D4 D0 6 h 0.202 0.404 0.25 0.20(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
D0 0.000
|
1008684.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008684
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Cu0.1)2 D3.684'
_chemical_formula_sum 'Cr1.8 Cu0.2 D3.684 Zr'
_chemical_name_systematic
;
Zirconium chromium copper deuteride (1/1.8/0.2/3.68)
;
_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 4
_cell_length_a 5.357(2)
_cell_length_b 5.357(2)
_cell_length_c 8.722(3)
_cell_volume 216.8
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'D3.684 Cr1.8 Cu.2 Zr'
_cod_database_code 1008684
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
Zr1 Zr0 4 f 0.3333 0.6667 0.4281(7) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.9 0 d
Cu1 Cu0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.846(2) 0.692(4) 0.25 0.9 0 d
Cu2 Cu0 6 h 0.846(2) 0.692(4) 0.25 0.1 0 d
D1 D0 24 l 0.048 0.3448 0.567 0.280(5) 0 d
D2 D0 12 k 0.4538 0.9076 0.645 0.31(1) 0 d
D3 D0 6 h 0.4699 0.9398 0.25 0.616(16) 0 d
D4 D0 6 h 0.202 0.404 0.25 0.10(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Cu0 0.000
D0 0.000
|
1008685.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008685
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr Cr2 D3.51'
_chemical_formula_sum 'Cr2 D3.51 Zr'
_chemical_name_systematic 'Zirconium chromium deuteride (1/2/3.51)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.680(2)
_cell_length_b 7.680(2)
_cell_length_c 7.680(2)
_cell_volume 453.0
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D3.51 Cr2 Zr'
_cod_database_code 1008685
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr0 16 d 0.5 0.5 0.5 1. 0 d
D1 D0 96 g 0.3136(5) 0.3136(5) 0.1308(8) 0.2775(50) 0 d
D2 D0 32 e 0.274 0.274 0.274 0.045(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
D0 0.000
|
1008686.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008686
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Mn0.1)2 D3.80'
_chemical_formula_sum 'Cr1.8 D3.8 Mn0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium manganese deuteride (1/1.8/0.2/3.80)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.754(2)
_cell_length_b 7.754(2)
_cell_length_c 7.754(2)
_cell_volume 466.2
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D3.8 Cr1.8 Mn.2 Zr'
_cod_database_code 1008686
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr0 16 d 0.5 0.5 0.5 0.9 0 d
Mn1 Mn0 16 d 0.5 0.5 0.5 0.1 0 d
D1 D0 96 g 0.3140(3) 0.3140(3) 0.1301(5) 0.2983(33) 0 d
D2 D0 32 e 0.274 0.274 0.274 0.055(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Mn0 0.000
D0 0.000
|
1008687.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008687
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Fe0.1)2 D3.65'
_chemical_formula_sum 'Cr1.8 D3.65 Fe0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium iron deuteride (1/1.8/0.2/3.65)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.6551(8)
_cell_length_b 7.6551(8)
_cell_length_c 7.6551(8)
_cell_volume 448.6
_refine_ls_R_factor_all 0.028
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D3.65 Cr1.8 Fe.2 Zr'
_cod_database_code 1008687
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr0 16 d 0.5 0.5 0.5 0.9 0 d
Fe1 Fe0 16 d 0.5 0.5 0.5 0.1 0 d
D1 D0 96 g 0.3146(2) 0.3146(2) 0.1304(3) 0.2892(42) 0 d
D2 D0 32 e 0.274 0.274 0.274 0.045(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Fe0 0.000
D0 0.000
|
1008688.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008688
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'Pontonnier, L'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M =Mn,Fe,Co,Ni,Cu and 0 < x <0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 48
_journal_page_last 54
_journal_paper_doi 10.1016/0925-8388(94)05019-8
_journal_volume 219
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.9 Co0.1)2 D3.56'
_chemical_formula_sum 'Co0.2 Cr1.8 D3.56 Zr'
_chemical_name_systematic
;
Zirconium chromium cobalt deuteride (1/1.8/0.2/3.56)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.6605(7)
_cell_length_b 7.6605(7)
_cell_length_c 7.6605(7)
_cell_volume 449.5
_refine_ls_R_factor_all 0.032
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D3.56 Co.2 Cr1.8 Zr'
_cod_database_code 1008688
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr0 16 d 0.5 0.5 0.5 0.9 0 d
Co1 Co0 16 d 0.5 0.5 0.5 0.1 0 d
D1 D0 96 g 0.3146(2) 0.3146(2) 0.1311(3) 0.2783(33) 0 d
D2 D0 32 e 0.274 0.274 0.274 0.055(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Co0 0.000
D0 0.000
|
1008689.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008689
loop_
_publ_author_name
'Skolozdra, R'
'Akselrud, L'
'Fruchart, D'
'Gignoux, D'
'Gorolenko, Yu'
'Soubeyroux, J L'
'Tomey, E'
_publ_section_title
;
Magnetic and structural properties of new Sm Co9 Si2 Cx compounds
(x=0.,0.6,0.9)
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 915
_journal_page_last 916
_journal_volume 140
_journal_year 1995
_chemical_formula_structural 'Sm Co9 Si2 C0.6'
_chemical_formula_sum 'C0.6 Co9 Si2 Sm'
_chemical_name_systematic 'Samarium cobalt silicon carbide (1/9/2/0.6)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.838
_cell_length_b 9.838
_cell_length_c 6.377
_cell_volume 617.2
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Co9 Si2 Sm'
to 'C0.6 Co9 Si2 Sm'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1008689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm0 4 a 0. 0.25 0.875 1. 0 d
Co1 Co0 4 b 0. 0.25 0.375 1. 0 d
Co2 Co0 32 i 0.1258(2) 0.4534(3) 0.1943(4) 1. 0 d
Si1 Si0 8 d 0. 0. 0.5 1. 0 d
C1 C0 8 c 0. 0. 0. 0.3 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm0 0.000
Co0 0.000
Si0 0.000
C0 0.000
|
1008690.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008690
loop_
_publ_author_name
'Collomb, A'
'Muller, J'
'Argoud, R'
_publ_section_title
;
Low-temperature studies of two Y-type hexagonal ferrites: Ba Zn Fe6 O11
and Ba Co Fe6 O11
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 367
_journal_page_last 376
_journal_paper_doi 10.1016/0304-8853(94)90696-3
_journal_volume 130
_journal_year 1994
_chemical_formula_structural 'Ba0.98 Zn0.94 Fe5.905 O11'
_chemical_formula_sum 'Ba0.98 Fe5.905 O11 Zn0.94'
_chemical_name_systematic 'Barium zinc iron(III) oxide (1/1/6/11)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.861(1)
_cell_length_b 5.861(1)
_cell_length_c 43.50299(300)
_cell_volume 1294.2
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.98 Fe5.905 O11 Zn.94'
_cod_database_code 1008690
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0036(1) 0.0018 0. 0.0036(1) 0. 0.0035(1)
Zn1 0.0025(2) 0.0013 0. 0.0025(2) 0. 0.0026(3)
Fe1 0.0025(2) 0.0013 0. 0.0025(2) 0. 0.0026(3)
Zn2 0.0029(2) 0.0014 0. 0.0029(2) 0. 0.0026(2)
Fe2 0.0029(2) 0.0014 0. 0.0029(2) 0. 0.0026(2)
Fe3 0.0036(2) 0.0018 0. 0.0036(2) 0. 0.0023(2)
Fe4 0.0027(3) 0.0014 0. 0.0027(3) 0. 0.0026(4)
Fe5 0.0032(1) 0.0018(2) 0. 0.0032(1) 0. 0.0033(2)
Fe6 0.0030(3) 0.0015 0. 0.0030(3) 0. 0.0030(4)
O1 0.0038(11) 0.0019 0. 0.0038(11) 0. 0.0040(16)
O2 0.0032(10) 0.0016 0. 0.0032(10) 0. 0.0077(17)
O3 0.0073(8) 0.0034(49) -0.0019(4) 0.0073(8) 0.0019(4) 0.0061(8)
O4 0.0047(7) 0.0022(8) 0.0007(4) 0.0047(7) -0.0007(4) 0.0056(9)
O5 0.0043(7) 0.0014(8) 0.0004(4) 0.0043(7) -0.0004(4) 0.0048(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29996(1) 0.98(2) 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37611(2) 0.25(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37611(2) 0.72(1) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15226(2) 0.69(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15225(2) 0.28(2) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06521(2) 0.99(1) 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 0.98(2) 0 d
Fe5 Fe3+ 18 h 0.50332(4) 0.49668(4) 0.10969(1) 0.99(1) 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 0.99(2) 0 d
O1 O2- 6 c 0. 0. 0.41941(9) 1. 0 d
O2 O2- 6 c 0. 0. 0.19752(9) 1. 0 d
O3 O2- 18 h 0.15735(25) -0.15735(25) 0.02883(5) 1. 0 d
O4 O2- 18 h 0.82981(23) 0.17019(23) 0.08483(5) 1. 0 d
O5 O2- 18 h 0.17959(24) -0.17959(24) 0.13771(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008691.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008691
loop_
_publ_author_name
'Collomb, A'
'Muller, J'
'Argoud, R'
_publ_section_title
;
Low-temperature studies of two Y-type hexagonal ferrites: Ba Zn Fe6 O11
and Ba Co Fe6 O11
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 367
_journal_page_last 376
_journal_paper_doi 10.1016/0304-8853(94)90696-3
_journal_volume 130
_journal_year 1994
_chemical_formula_structural 'Ba0.96 Co0.985 Fe6.015 O11'
_chemical_formula_sum 'Ba0.96 Co0.985 Fe6.015 O11'
_chemical_name_systematic 'Barium cobalt iron(III) oxide (1/1/6/11)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.851(1)
_cell_length_b 5.851(1)
_cell_length_c 43.45399(200)
_cell_volume 1288.3
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.96 Co.985 Fe6.015 O11'
_cod_database_code 1008691
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0040(1) 0.002 0. 0.0040(1) 0. 0.0027(1)
Fe1 0.0043(2) 0.0021 0. 0.0043(2) 0. 0.0027(3)
Co1 0.0037(2) 0.0018 0. 0.0037(2) 0. 0.0021(2)
Fe2 0.0037(2) 0.0018 0. 0.0037(2) 0. 0.0021(2)
Fe3 0.0044(2) 0.0022 0. 0.0044(2) 0. 0.0030(2)
Co2 0.0035(3) 0.0017 0. 0.0035(3) 0. 0.0026(4)
Fe4 0.0035(3) 0.0017 0. 0.0035(3) 0. 0.0026(4)
Co3 0.0041(1) 0.0023(2) 0. 0.0041(1) 0. 0.0021(2)
Fe5 0.0041(1) 0.0023(2) 0. 0.0041(1) 0. 0.0021(2)
Co4 0.0036(3) 0.0018 0. 0.0036(3) 0. 0.0017(4)
Fe6 0.0036(3) 0.0018 0. 0.0036(3) 0. 0.0017(4)
O1 0.0057(11) 0.0028 0. 0.0057(11) 0. 0.0063(16)
O2 0.0072(10) 0.0036 0. 0.0072(10) 0. 0.0041(17)
O3 0.0080(8) 0.0036(9) -0.0011(4) 0.0080(8) 0.0011(4) 0.0058(8)
O4 0.0064(7) 0.0033(9) 0.0008(4) 0.0064(7) -0.0008(4) 0.0041(9)
O5 0.0084(8) 0.0051(9) 0.0001(4) 0.0084(8) -0.0001(4) 0.0031(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29991(1) 0.96(2) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37641(2) 1. 0 d
Co1 Co2+ 6 c 0. 0. 0.15224(2) 0.26(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15224(2) 0.74 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06521(2) 1. 0 d
Co2 Co2+ 3 b 0. 0. 0.5 0.09(1) 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 0.91 0 d
Co3 Co2+ 18 h 0.50398(4) 0.49602(4) 0.10959(1) 0.19(1) 0 d
Fe5 Fe3+ 18 h 0.50398(4) 0.49602(4) 0.10959(1) 0.81 0 d
Co4 Co2+ 3 a 0. 0. 0. 0.22(1) 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 0.78 0 d
O1 O2- 6 c 0. 0. 0.41946(9) 1. 0 d
O2 O2- 6 c 0. 0. 0.19631(9) 1. 0 d
O3 O2- 18 h 0.15792(24) -0.15792(24) 0.02898(5) 1. 0 d
O4 O2- 18 h 0.83027(22) 0.16973(22) 0.08475(5) 1. 0 d
O5 O2- 18 h 0.17729(23) -0.17729(23) 0.13824(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Co2+ 2.000
O2- -2.000
|
1008692.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008692
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb1-x Bix Ox F2-x
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural '(Pb.9 Bi.1) (O.1 F1.9)'
_chemical_formula_sum 'Bi0.1 F1.9 O0.1 Pb0.9'
_chemical_name_systematic 'Lead bismuth oxide fluoride (.9/.1/.1/1.9)'
_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 5.937
_cell_length_b 5.937
_cell_length_c 5.937
_cell_volume 209.3
_refine_ls_R_factor_all 0.013
_cod_original_formula_sum 'Bi.1 F1.9 O.1 Pb.9'
_cod_database_code 1008692
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
Pb1 Pb2+ 4 a 0. 0. 0. 0.9 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.02 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.05 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.92 0 d
O2 O2- 48 i 0.5 0.321(20) 0.321(20) 0.0002 0 d
F2 F1- 48 i 0.5 0.321(20) 0.321(20) 0.0048 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008693.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008693
loop_
_publ_author_name
'Bronger, W'
'Miessen, H J'
'Muller, P'
'Neugroschel, R'
_publ_section_title
;
Darstellung und Kristallstruktur von Li4 Re6 S11
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 303
_journal_page_last 310
_journal_paper_doi 10.1016/0022-5088(85)90417-5
_journal_volume 105
_journal_year 1985
_chemical_formula_structural 'Li4 Re6 S11'
_chemical_formula_sum 'Li4 Re6 S11'
_chemical_name_systematic 'Lithium rhenium sulfide (4/6/11)'
_space_group_IT_number 56
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 56
_symmetry_space_group_name_Hall '-P 2ab 2ac'
_symmetry_space_group_name_H-M 'P c c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.571(3)
_cell_length_b 14.006(4)
_cell_length_c 11.678(3)
_cell_volume 1565.5
_refine_ls_R_factor_all 0.05
_cod_database_code 1008693
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Re1 0.0128(5) -0.0003(6) 0.0001(5) 0.0060(4) -0.0004(6) 0.0023(4)
Re2 0.0115(5) 0.0005(5) -0.0004(5) 0.0064(4) 0.0003(6) 0.0010(4)
Re3 0.0135(5) 0.0009(6) 0.0006(5) 0.0067(5) -0.0006(5) 0.0016(4)
S1 0.015(4) 0.001(3) -0.002(3) 0.006(3) 0.001(3) 0.010(3)
S2 0.020(4) -0.004(4) -0.004(3) 0.012(4) 0.004(3) 0.001(3)
S3 0.021(4) 0.002(4) 0.003(3) 0.011(3) -0.002(4) 0.009(3)
S4 0.018(4) 0.002(4) 0.003(3) 0.010(3) -0.001(4) 0.008(3)
S5 0.018(4) -0.001(3) 0.001(3) 0.012(4) -0.004(3) 0.002(3)
S6 0.027 -0.008(6) 0. 0.011(5) 0. 0.021(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Re1 Re3+ 8 e 0.1056(2) 0.1078(1) 0.9756(1) 1. 0 d
Re2 Re3+ 8 e 0.1470(1) 0.9463(1) 0.0824(1) 1. 0 d
Re3 Re3+ 8 e 0.9296(2) 0.0516(1) 0.1339(1) 1. 0 d
S1 S2- 8 e 0.166(1) 0.0987(6) 0.1747(8) 1. 0 d
S2 S2- 8 e 0.0240(1) 0.1016(7) 0.7789(7) 1. 0 d
S3 S2- 8 e 0.8970(1) 0.1978(6) 0.0241(9) 1. 0 d
S4 S2- 8 e 0.2980(1) 0.9998(7) 0.9308(8) 1. 0 d
S5 S2- 8 e 0.8440(1) 0.1248(7) 0.3130(7) 1. 0 d
S6 S2- 4 c 0.25 0.25 0.9255(15) 1. 0 d
Li1 Li1+ 8 e 0.5 0.75 0.62 1. 0 d
Li2 Li1+ 8 e 0.82 0.16 0.62 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re3+ 3.000
S2- -2.000
Li1+ 1.000
|
1008694.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008694
loop_
_publ_author_name
'Miraglia, S'
'Hodeau, J L'
'de Bergevin, F'
'Marezio, M'
'Espinosa, G P'
_publ_section_title
;
Structural studies by electron and X-ray diffraction of the disordered
phases II': (Sn1-x Tbx) Tb4 Rh6 Sn18 and (Sn1-x Dyx) Dy4 Os6 Sn18
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 76
_journal_page_last 83
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Sn0.4 Tb0.6 Tb4 Rh6 Sn18'
_chemical_formula_sum 'Rh6 Sn18.4 Tb4.6'
_chemical_name_systematic 'Tin terbium rhodium tin (.4/.6/4/6/18)'
_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 13.772(2)
_cell_length_b 13.772(2)
_cell_length_c 13.772(2)
_cell_volume 2612.1
_refine_ls_R_factor_all 0.082
_cod_database_code 1008694
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
Sn1 Sn0 4 b 0.5 0.5 0.5 0.4(1) 0 d
Tb1 Tb0 4 b 0.5 0.5 0.5 0.6(1) 0 d
Tb2 Tb0 32 f 0.1371(3) 0.1371(3) 0.1371(3) 0.5 0 d
Sn2 Sn0 32 f 0.0876(5) 0.0876(5) 0.0876(5) 0.5 0 d
Sn3 Sn0 96 k 0.1745(2) 0.1745(2) 0.5131(2) 0.5 0 d
Sn4 Sn0 8 c 0.25 0.25 0.25 1. 0 d
Rh1 Rh0 24 e 0.2447(2) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn0 0.000
Tb0 0.000
Rh0 0.000
_cod_duplicate_entry 1008323
|
1008695.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008695
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S2, Rb Fe S2, K Fe Se2, and Rb
Fe Se2 and the correlation between magnetic moments and crystal field
calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'K Fe S2'
_chemical_formula_sum 'Fe K S2'
_chemical_name_systematic 'Potassium iron sulfide'
_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 113.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.082(4)
_cell_length_b 11.329(4)
_cell_length_c 5.403(3)
_cell_volume 398.4
_refine_ls_R_factor_all 0.062
_cod_database_code 1008695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 e 0. 0.002(2) 0.25 1. 0 d
K1 K1+ 4 e 0. 0.359(3) 0.25 1. 0 d
S1 S2- 8 f 0.186(5) 0.109(2) 0.123(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
K1+ 1.000
S2- -2.000
|
1008696.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008696
loop_
_publ_author_name
'Miraglia, S'
'Beech, F'
'Santoro, A'
'Tran Qui, D'
'Sunshine, S A'
'Murphy, D W'
_publ_section_title
;
Neutron powder diffraction study of orthorhombic Ba2 Y Cu3 O6.5
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1733
_journal_page_last 1740
_journal_paper_doi 10.1016/0025-5408(87)90018-3
_journal_volume 22
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O6.5'
_chemical_formula_sum 'Ba2 Cu3 O6.5 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/6.5)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8468(1)
_cell_length_b 3.8747(1)
_cell_length_c 11.7466(5)
_cell_volume 175.1
_refine_ls_R_factor_all 0.0565
_cod_database_code 1008696
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 4.7(4) 0. 0. 1.7(4) 0. 0.3(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1917(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3596(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.1528(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3788(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3767(4) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008697.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008697
loop_
_publ_author_name
'Bordet, P'
'McHale, A'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Powder neutron diffraction study of Zr Ti O4, Zr5 Ti7 O24 and Fe Nb2 O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 30
_journal_page_last 46
_journal_paper_doi 10.1016/0022-4596(86)90119-2
_journal_volume 64
_journal_year 1986
_chemical_formula_structural '(Zr4.76 Ti7.24) O24'
_chemical_formula_sum 'O24 Ti7.24 Zr4.76'
_chemical_name_systematic 'Zirconium titanium oxide (5/7/24)'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 14.3574(6)
_cell_length_b 5.3247(3)
_cell_length_c 5.0200(2)
_cell_volume 383.8
_refine_ls_R_factor_all 0.0989
_cod_database_code 1008697
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 c 0. 0.2629(8) 0.25 0.968(3) 0 d
Ti1 Ti4+ 4 c 0. 0.2629(8) 0.25 0.032(3) 0 d
Zr2 Zr4+ 8 d 0.3324(5) 0.3335(14) 0.1798(14) 0.111(5) 0 d
Ti2 Ti4+ 8 d 0.3324(5) 0.3335(14) 0.1798(14) 0.889(5) 0 d
O1 O2- 8 d 0.0873(2) 0.0668(7) -0.0234(5) 1. 0 d
O2 O2- 8 d 0.4194(2) 0.0824(6) 0.0599(5) 1. 0 d
O3 O2- 8 d 0.7600(2) 0.1226(6) 0.1402(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Ti4+ 4.000
O2- -2.000
|
1008698.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008698
loop_
_publ_author_name
'Bartscher, W'
'Rebizant, J'
'Boeuf, A'
'Caciuffo, R'
'Rustichelli, F'
'Fournier, J M'
'Kuhs, W F'
_publ_section_title
;
Distribution of deuterium in the cubic laves phases Th Zr2 Dx
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 455
_journal_page_last 460
_journal_paper_doi 10.1016/0022-5088(86)90562-X
_journal_volume 121
_journal_year 1986
_chemical_formula_structural 'Th Zr2 D3.6'
_chemical_formula_sum 'D3.6 Th Zr2'
_chemical_name_systematic 'Thorium zirconium deuteride (1/2/3.6)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.042(4)
_cell_length_b 9.042(4)
_cell_length_c 9.042(4)
_cell_volume 739.3
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008698
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 8 a 0.125 0.125 0.125 1. 0 d
Zr1 Zr0 16 d 0.5 0.5 0.5 1. 0 d
D1 D0 96 g 0.312(3) 0.312(3) 0.123(8) 0.209(17) 0 d
D2 D0 32 e 0.279(5) 0.279(5) 0.279(5) 0.274(51) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Zr0 0.000
D0 0.000
|
1008699.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008699
loop_
_publ_author_name
'Bartscher, W'
'Rebizant, J'
'Boeuf, A'
'Caciuffo, R'
'Rustichelli, F'
'Fournier, J M'
'Kuhs, W F'
_publ_section_title
;
Distribution of deuterium in the cubic laves phases Th Zr2 Dx
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 455
_journal_page_last 460
_journal_paper_doi 10.1016/0022-5088(86)90562-X
_journal_volume 121
_journal_year 1986
_chemical_formula_structural 'Th Zr2 D4.8'
_chemical_formula_sum 'D4.8 Th Zr2'
_chemical_name_systematic 'Thorium zirconium deuteride (1/2/4.8)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.112(7)
_cell_length_b 9.112(7)
_cell_length_c 9.112(7)
_cell_volume 756.6
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008699
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 8 a 0.125 0.125 0.125 1. 0 d
Zr1 Zr0 16 d 0.5 0.5 0.5 1. 0 d
D1 D0 96 g 0.312(2) 0.312(2) 0.134(5) 0.285(10) 0 d
D2 D0 32 e 0.282(3) 0.282(3) 0.282(3) 0.343(30) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Zr0 0.000
D0 0.000
|
1008700.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008700
loop_
_publ_author_name
'Bartscher, W'
'Rebizant, J'
'Boeuf, A'
'Caciuffo, R'
'Rustichelli, F'
'Fournier, J M'
'Kuhs, W F'
_publ_section_title
;
Distribution of deuterium in the cubic laves phases Th Zr2 Dx
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 455
_journal_page_last 460
_journal_paper_doi 10.1016/0022-5088(86)90562-X
_journal_volume 121
_journal_year 1986
_chemical_formula_structural 'Th Zr2 D6.3'
_chemical_formula_sum 'D6.3 Th Zr2'
_chemical_name_systematic 'Thorium zirconium deuteride (1/2/6.3)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.154(9)
_cell_length_b 9.154(9)
_cell_length_c 9.154(9)
_cell_volume 767.1
_refine_ls_R_factor_all 0.057
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008700
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 8 a 0.125 0.125 0.125 1. 0 d
Zr1 Zr0 16 d 0.5 0.5 0.5 1. 0 d
D1 D0 96 g 0.311(3) 0.311(3) 0.134(5) 0.342(15) 0 d
D2 D0 32 e 0.279(3) 0.279(3) 0.279(3) 0.548(46) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Zr0 0.000
D0 0.000
|
1008701.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008701
loop_
_publ_author_name
'Dib, A'
'Gorius, F'
'Aleonard, S'
_publ_section_title
;
Structure cristalline de Na Li Yb2 F8: Composes isotypes
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 205
_journal_page_last 214
_journal_paper_doi 10.1016/0022-4596(86)90055-1
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'Na Li Yb2 F8'
_chemical_formula_sum 'F8 Li Na Yb2'
_chemical_name_systematic 'Sodium lithium ytterbium fluoride (1/1/2/8)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.3516(9)
_cell_length_b 8.2069(9)
_cell_length_c 6.9674(7)
_cell_volume 591.9
_refine_ls_R_factor_all 0.021
_cod_database_code 1008701
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
Yb1 Yb3+ 8 f 0.68682(1) 0.23711(2) 0.25 1. 0 d
Na1 Na1+ 4 e 0. 0.6547(4) 0.75 1. 0 d
F1 F1- 4 e 0.5 0.4115(5) 0.25 1. 0 d
F2 F1- 8 f 0.7188(3) 0.0261(4) 0.7488(6) 1. 0 d
F3 F1- 8 f 0.8616(3) 0.2034(4) 0.4487(4) 1. 0 d
F4 F1- 4 e 0.5 0.1101(6) 0.25 1. 0 d
F5 F1- 8 f 0.3621(3) 0.7035(4) 0.0516(4) 1. 0 d
Li1 Li1+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Na1+ 1.000
F1- -1.000
Li1+ 1.000
|
1008702.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008702
loop_
_publ_author_name
'Haouzi, A'
'Muller, J'
'Joubert, J C'
_publ_section_title
;
Characterisations electrique et cristallographique des phases de type
pyrochlore Nd2-y Cuy Ru2 O7-y
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1489
_journal_page_last 1493
_journal_paper_doi 10.1016/0025-5408(86)90089-9
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'Nd1.625 Cu.375 Ru2 O6.625'
_chemical_formula_sum 'Cu0.375 Nd1.625 O6.625 Ru2'
_chemical_name_systematic
;
Neodymium copper ruthenium oxide (1.63/.37/2/6.63)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.2475
_cell_length_b 10.2475
_cell_length_c 10.2475
_cell_volume 1076.1
_refine_ls_R_factor_all 0.0254
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Cu.375 Nd1.625 O6.625 Ru2'
_cod_database_code 1008702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 16 d 0.5 0.5 0.5 0.81 0 d
Cu1 Cu2+ 16 d 0.5 0.5 0.5 0.19 0 d
Ru1 Ru4+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.3290(6) 0.125 0.125 1. 0 d
O2 O2- 8 b 0.375 0.375 0.375 0.625 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu2+ 2.000
Ru4+ 3.810
O2- -2.000
|
1008703.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:36:02 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008703
loop_
_publ_author_name
'Samaras, D.'
'Kotrotsios, G.'
'Collomb, A.'
'Guitel, J. C.'
'Stergiou, A. C.'
_publ_section_title
;
Crystal structure of a barium hexagallate: Barium \b-gallate
;
_journal_coden_ASTM SSIOD3
_journal_issue 2
_journal_name_full 'Solid State Ionics'
_journal_page_first 143
_journal_page_last 149
_journal_paper_doi 10.1016/0167-2738(86)90205-5
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'Ba.65 Ga10.8 O16.84'
_chemical_formula_sum 'Ba0.65 Ga10.8 O16.84'
_chemical_name_systematic
;
Barium gallium oxide (0.7/10.8/16.8) - \b
;
_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 5.859(2)
_cell_length_b 5.859(2)
_cell_length_c 23.19199(900)
_cell_volume 689.5
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'Ba.65 Ga10.8 O16.84'
_cod_database_code 1008703
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+ 6 h 0.6781(11) 0.3562 0.25 0.216(2) 0 d
Ga1 Ga3+ 12 k 0.83359(6) 0.66718 0.10729(2) 0.982(4) 0 d
Ga2 Ga3+ 4 f 0.3333 0.6667 0.02430(4) 0.899(6) 0 d
Ga3 Ga3+ 4 f 0.3333 0.6667 0.17538(4) 1. 0 d
Ga4 Ga3+ 2 a 0. 0. 0. 1. 0 d
Ga5 Ga3+ 12 k 0.8415(29) 0.683 0.1737(8) 0.018(1) 0 d
O1 O2- 12 k 0.1558(4) 0.3116 0.0522(1) 0.94(1) 0 d
O2 O2- 12 k 0.5071(5) 0.0142 0.1507(1) 1. 0 d
O3 O2- 4 f 0.6667 0.3333 0.0579(3) 1. 0 d
O4 O2- 4 e 0. 0. 0.1460(2) 1. 0 d
O5 O2- 6 h 0.2860(21) 0.572 0.25 0.33 0 d
O6 O2- 6 h 0.8723(93) 0.7446 0.25 0.07(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ga3+ 3.000
O2- -2.000
|
1008704.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008704
loop_
_publ_author_name
'Bordet, P'
'Boucherle, J-X'
'Santoro, A'
'Marezio, M'
_publ_section_title
;
Crystal structure and proton conductivity of N H4 H2 (I O3)3 and K H2
(I O3)3
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 243
_journal_page_last 254
_journal_paper_doi 10.1016/0167-2738(86)90079-2
_journal_volume 21
_journal_year 1986
_chemical_formula_structural '(N H4) H2 (I O3)3'
_chemical_formula_sum 'H6 I3 N O9'
_chemical_name_systematic 'Ammonium dihydrogen tris(iodate)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 65.57(2)
_cell_angle_beta 60.13(2)
_cell_angle_gamma 70.33(2)
_cell_formula_units_Z 2
_cell_length_a 8.396(2)
_cell_length_b 8.363(2)
_cell_length_c 8.207(2)
_cell_volume 448.7
_refine_ls_R_factor_all 0.015
_cod_database_code 1008704
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 0.80997(3) 0.18942(3) 0.75206(3) 1. 0 d
I2 I5+ 2 i 0.24046(3) 0.73219(3) 0.77990(3) 1. 0 d
I3 I5+ 2 i 0.30239(3) 0.20097(3) 0.78134(3) 1. 0 d
O1 O2- 2 i 0.7715(3) 0.4280(3) 0.6008(3) 1. 0 d
O2 O2- 2 i 0.8409(3) 0.0926(3) 0.5696(4) 1. 0 d
O3 O2- 2 i 0.1313(3) 0.5489(3) 0.8266(4) 1. 0 d
O4 O2- 2 i 0.4703(3) 0.6598(3) 0.6133(4) 1. 0 d
O5 O2- 2 i 0.4708(3) 0.2262(3) 0.8410(4) 1. 0 d
O6 O2- 2 i 0.0523(3) 0.1853(3) 0.6683(4) 1. 0 d
O7 O2- 2 i 0.3950(3) -0.0189(3) 0.7517(4) 1. 0 d
O8 O2- 2 i 0.2672(3) 0.6442(3) 0.0069(4) 1. 0 d
O9 O2- 2 i 0.1242(3) 0.1406(3) 0.0341(3) 1. 0 d
N1 N3- 2 i 0.7296(5) 0.7263(5) 0.7604(5) 1. 0 d
H1 H1+ 2 i 0.795(7) 0.783(6) 0.809(7) 1. 0 d
H2 H1+ 2 i 0.769(7) 0.731(7) 0.648(8) 1. 0 d
H3 H1+ 2 i 0.62(1) 0.81(1) 0.80(1) 1. 0 d
H4 H1+ 2 i 0.699(8) 0.618(8) 0.842(9) 1. 0 d
H5 H1+ 2 i -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008705.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008705.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008705
loop_
_publ_author_name
'Bordet, P'
'Boucherle, J-X'
'Santoro, A'
'Marezio, M'
_publ_section_title
;
Crystal structure and proton conductivity of N H4 H2 (I O3)3 and K H2
(I O3)3
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 243
_journal_page_last 254
_journal_paper_doi 10.1016/0167-2738(86)90079-2
_journal_volume 21
_journal_year 1986
_chemical_formula_structural '(N H4) H2 (I O3)3'
_chemical_formula_sum 'H6 I3 N O9'
_chemical_name_systematic 'Ammonium dihydrogen tris(iodate)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 65.57(2)
_cell_angle_beta 60.13(2)
_cell_angle_gamma 70.33(2)
_cell_formula_units_Z 2
_cell_length_a 8.396(2)
_cell_length_b 8.363(2)
_cell_length_c 8.207(2)
_cell_volume 448.7
_refine_ls_R_factor_all 0.031
_cod_database_code 1008705
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 0.8106(3) 0.1896(3) 0.7522(3) 1. 0 d
I2 I5+ 2 i 0.2410(3) 0.7316(3) 0.7802(3) 1. 0 d
I3 I5+ 2 i 0.3023(3) 0.2008(3) 0.7818(3) 1. 0 d
O1 O2- 2 i 0.7702(5) 0.4289(3) 0.6008(3) 1. 0 d
O2 O2- 2 i 0.8395(5) 0.0932(4) 0.5704(5) 1. 0 d
O3 O2- 2 i 0.1300(4) 0.5499(4) 0.8266(4) 1. 0 d
O4 O2- 2 i 0.4704(3) 0.6600(3) 0.6137(3) 1. 0 d
O5 O2- 2 i 0.4699(3) 0.2257(3) 0.8413(3) 1. 0 d
O6 O2- 2 i 0.0515(3) 0.1850(3) 0.6687(3) 1. 0 d
O7 O2- 2 i 0.3954(3) -0.0187(3) 0.7511(3) 1. 0 d
O8 O2- 2 i 0.2662(3) 0.6448(3) 0.0067(3) 1. 0 d
O9 O2- 2 i 0.1236(3) 0.1402(3) 0.0346(3) 1. 0 d
N1 N3- 2 i 0.7291(4) 0.7283(3) 0.7607(3) 1. 0 d
H1 H1+ 2 i 0.787(1) 0.7668(8) 0.813(1) 1. 0 d
H2 H1+ 2 i 0.8143(8) 0.7323(8) 0.619(1) 1. 0 d
H3 H1+ 2 i 0.616(1) 0.812(1) 0.7667(9) 1. 0 d
H4 H1+ 2 i 0.2888(8) 0.3988(9) 0.1605(9) 1. 0 d
H5 H1+ 2 i 0.3605(9) 0.5224(6) 0.3678(6) 1. 0 d
H6 H1+ 2 i -0.026(5) 0.475(4) 0.042(4) 0.5 0 d
H7 H1+ 2 i 0.039(3) -0.022(5) 0.481(6) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008706.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008706
loop_
_publ_author_name
'Santoro, A'
'Miraglia, S'
'Beech, F'
'Sunshine, S A'
'Murphy, D W'
'Schneemeyer, L F'
'Waszcak, J V'
_publ_section_title
;
The structure and properties of Ba2 Y Cu3 O6
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1007
_journal_page_last 1013
_journal_paper_doi 10.1016/0025-5408(87)90100-0
_journal_volume 22
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O6.072'
_chemical_formula_sum 'Ba2 Cu3 O6.072 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/6.1)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8570(1)
_cell_length_b 3.8570(1)
_cell_length_c 11.8194(3)
_cell_volume 175.8
_refine_ls_R_factor_all 0.0389
_cod_database_code 1008706
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1952 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3607(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.1518(2) 0.990(3) 0 d
O2 O2- 4 i 0. 0.5 0.3791(1) 1.009(5) 0 d
O3 O2- 2 f 0. 0.5 0. 0.028(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 1.715
O2- -2.000
|
1008707.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008707
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Derdour, S'
'Vuillet, P'
'Rouault, A'
_publ_section_title
;
Localization of hydrogen (deuterium) in Hf2 Fe Dx
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 187
_journal_page_last 195
_journal_paper_doi 10.1016/0022-5088(87)90047-6
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Hf2 Fe D4.15'
_chemical_formula_sum 'D4.15 Fe Hf2'
_chemical_name_systematic 'Hafnium iron deuteride (2/1/4.1)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 12.7784(9)
_cell_length_b 12.7784(9)
_cell_length_c 12.7784(9)
_cell_volume 2086.6
_refine_ls_R_factor_all 0.058
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008707
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hf1 Hf0 48 f 0.9339(5) 0.125 0.125 1. 0 d
Hf2 Hf0 16 d 0.5 0.5 0.5 1. 0 d
Fe1 Fe0 32 e 0.2968(3) 0.2968(3) 0.2968(3) 1. 0 d
D1 D0 192 i 0.631(7) 0.265(13) 0.315(9) 0.025 0 d
D2 D0 96 g 0.7805(4) 0.7805(4) 0.1491(3) 0.91 0 d
D3 D0 96 g 0.834(2) 0.834(2) 0.533(4) 0.09 0 d
D4 D0 32 e 0.0663(4) 0.0663(4) 0.0663(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf0 0.000
Fe0 0.000
D0 0.000
|
1008708.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008708
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Derdour, S'
'Vuillet, P'
'Rouault, A'
_publ_section_title
;
Localization of hydrogen (deuterium) in Hf2 Fe Dx
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 187
_journal_page_last 195
_journal_paper_doi 10.1016/0022-5088(87)90047-6
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Hf2 Fe D4.38'
_chemical_formula_sum 'D4.38 Fe Hf2'
_chemical_name_systematic 'Hafnium iron deuteride (2/1/4.4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 12.7795(8)
_cell_length_b 12.7795(8)
_cell_length_c 12.7795(8)
_cell_volume 2087.1
_refine_ls_R_factor_all 0.055
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hf1 Hf0 48 f 0.9338(4) 0.125 0.125 1. 0 d
Hf2 Hf0 16 d 0.5 0.5 0.5 1. 0 d
Fe1 Fe0 32 e 0.2962(3) 0.2962(3) 0.2962(3) 1. 0 d
D1 D0 192 i 0.617(2) 0.254(4) 0.303(3) 0.08 0 d
D2 D0 96 g 0.7820(4) 0.7820(4) 0.1508(4) 0.87 0 d
D3 D0 96 g 0.843(2) 0.843(2) 0.528(3) 0.1 0 d
D4 D0 32 e 0.0663(4) 0.0663(4) 0.0663(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf0 0.000
Fe0 0.000
D0 0.000
|
1008709.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008709
loop_
_publ_author_name
'Odier, P'
'Leblanc, M'
'Choisnet, J'
_publ_section_title
;
Structural characterization of an orthorhombic form of La Ni O4
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 787
_journal_page_last 796
_journal_paper_doi 10.1016/0025-5408(86)90163-7
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'La2 (Ni O4)'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Dilanthanum niccolate'
_space_group_IT_number 50
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2 2 -1bc'
_symmetry_space_group_name_H-M 'P n c b :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.468(2)
_cell_length_b 5.535(2)
_cell_length_c 12.547(3)
_cell_volume 379.7
_refine_ls_R_factor_all 0.034
_cod_duplicate_entry 1000414
_cod_original_sg_symbol_H-M 'P n c b S'
_cod_database_code 1008709
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
-x,-y,z
-x,y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 g 0. 0. 0.3774(9) 1. 0 d
La2 La3+ 4 h 0.5 0. 0.1367(8) 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 4 g 0. 0. 0.195(2) 1. 0 d
O2 O2- 4 h 0.5 0. 0.326(1) 1. 0 d
O3 O2- 8 m 0.226(3) 0.250(8) 0.007(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1008710.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008710
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and crystal structure of guanidinium cyclododecaphosphate
hexahydrate: (C (N H2)3)12 P12 O36 . 6(H2 O)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1232
_journal_page_last 1236
_journal_paper_doi 10.1002/zaac.19956210721
_journal_volume 621
_journal_year 1995
_chemical_formula_structural '(C (N H2)3)12 (P12 O36) (H2 O)6'
_chemical_formula_sum 'C12 H84 N36 O42 P12'
_chemical_name_systematic
;
Dodecaguanidinium cyclo-dodecaphosphate hexahydrate
;
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 15.904(7)
_cell_length_b 15.904(7)
_cell_length_c 16.67(2)
_cell_volume 3651.6
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H84 N36 O42 P12'
_cod_database_code 1008710
_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
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
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
P1 0.0319(4) 0.0164(3) -0.0004(5) 0.0335(4) -0.00015(5) 0.0336(6)
P2 0.0309(4) 0.0152(3) 0.0020(5) 0.0309(4) 0.0024(5) 0.0328(5)
P3 0.0329(4) 0.0154(3) -0.0004(5) 0.0302(4) -0.0006(5) 0.0304(5)
P4 0.0337(4) 0.0170(3) -0.0021(6) 0.0295(4) 0.0002(5) 0.0477(7)
O1 0.045(2) 0.015(1) -0.004(2) 0.035(1) -0.002(2) 0.054(2)
O2 0.066(2) 0.020(2) 0.001(2) 0.065(2) 0.008(2) 0.033(2)
O3 0.037(2) 0.011(1) -0.005(2) 0.037(2) 0.005(2) 0.038(2)
O4 0.039(1) 0.014(1) 0.007(2) 0.034(1) -0.006(2) 0.056(2)
O5 0.040(2) 0.019(1) 0.009(2) 0.045(2) 0.002(2) 0.047(2)
O6 0.047(1) 0.032(1) 0.003(2) 0.056(2) 0.010(2) 0.047(2)
O7 0.035(1) 0.013(1) 0.005(2) 0.033(1) -0.009(1) 0.043(2)
O8 0.049(2) 0.032(1) -0.014(2) 0.057(2) .000(2) 0.062(3)
O9 0.051(2) 0.030(1) 0.012(2) 0.057(2) 0.013(2) 0.036(2)
O10 0.032(1) 0.0212(9) -0.002(1) 0.051(2) 0.001(1) 0.024(2)
O11 0.055(2) 0.033(1) -0.015(2) 0.052(1) -0.023(2) 0.072(3)
O12 0.059(2) 0.030(1) 0.020(2) 0.063(2) -0.006(2) 0.059(3)
O13 0.071(3) 0.016(2) -0.024(3) 0.046(2) .000(2) 0.084(4)
O14 0.369(6) 0.153(3) 0.296(4) 0.125(4) 0.125(5) 0.321(7)
C1 0.042(3) 0.042(3) 0. 0.042(3) 0. 0.035(5)
C2 0.045(3) 0.045(3) 0. 0.045(3) 0. 0.034(5)
C3 0.036(2) 0.036(2) 0. 0.036(2) 0. 0.027(4)
C4 0.050(2) 0.025(2) 0.001(2) 0.048(2) 0.004(2) 0.027(3)
C5 0.070(3) 0.042(2) -0.008(3) 0.068(3) -0.005(3) 0.036(3)
C6 0.065(3) 0.037(2) -0.007(3) 0.082(4) 0.002(3) 0.043(3)
N1 0.045(2) 0.016(2) 0.001(3) 0.041(2) 0.003(3) 0.076(4)
N2 0.046(2) 0.020(1) -0.005(3) 0.038(2) 0.004(2) 0.074(4)
N3 0.042(2) 0.022(1) 0.005(2) 0.042(2) 0.005(2) 0.059(3)
N4 0.069(3) 0.019(2) 0.003(2) 0.051(2) -0.010(2) 0.033(2)
N5 0.060(2) 0.039(2) 0.002(2) 0.081(3) 0.006(3) 0.038(3)
N6 0.097(3) 0.043(2) -0.017(3) 0.057(2) -0.005(2) 0.047(3)
N7 0.077(3) 0.025(2) -0.002(3) 0.064(3) 0.002(3) 0.038(3)
N8 0.085(3) 0.038(2) .000(3) 0.078(3) 0.012(3) 0.045(3)
N9 0.081(4) 0.027(3) -0.009(3) 0.129(5) 0.042(4) 0.061(4)
N10 0.077(4) 0.006(3) 0.009(3) 0.072(4) -0.005(3) 0.039(3)
N11 0.099(4) 0.050(2) 0.009(3) 0.087(3) -0.007(3) 0.055(4)
N12 0.111(4) 0.063(3) 0.025(3) 0.111(4) 0.018(3) 0.043(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
P1 P5+ 6 c 0.60207(8) -0.00418(8) 0.5 1. 0 d
P2 P5+ 6 c 0.97813(8) 0.41509(8) 0.48548(9) 1. 0 d
P3 P5+ 6 c 0.91962(8) 0.26897(8) 0.6167(1) 1. 0 d
P4 P5+ 6 c 0.79627(9) 0.07155(8) 0.5618(1) 1. 0 d
O1 O2- 6 c 0.5657(3) -0.1040(3) 0.5298(3) 1. 0 d
O2 O2- 6 c 0.6033(3) 0.6211(3) 0.9129(3) 1. 0 d
O3 O2- 6 c 0.5033(3) 0.4682(2) 0.5311(2) 1. 0 d
O4 O2- 6 c 0.6254(2) 0.6960(2) 0.0496(3) 1. 0 d
O5 O2- 6 c 0.0721(3) 0.4619(3) 0.4420(3) 1. 0 d
O6 O2- 6 c 0.3519(3) 0.4648(3) 0.9409(3) 1. 0 d
O7 O2- 6 c 0.0106(2) 0.6413(2) 0.0601(3) 1. 0 d
O8 O2- 6 c 0.1572(3) 0.7168(3) 0.1530(3) 1. 0 d
O9 O2- 6 c 0.2673(3) 0.0149(3) 0.6697(3) 1. 0 d
O10 O2- 6 c 0.1847(2) 0.3129(2) 0.0499(2) 1. 0 d
O11 O2- 6 c 0.8127(3) 0.0212(3) 0.4951(3) 1. 0 d
O12 O2- 6 c 0.2416(3) 0.1975(3) 0.6455(3) 1. 0 d
O13 O2- 6 c 0.2081(4) 0.8128(3) 0.6450(4) 1. 0 d
O14 O2- 6 c 0.1458(6) 0.3430(5) 0.8452(6) 1. 2 d
C1 C4+ 2 b 0.6667 0.3333 0.4787(6) 1. 0 d
C2 C4+ 2 a 0. 0. 0.1463(6) 1. 0 d
C3 C4+ 2 b 0.6667 0.3333 0.9726(5) 1. 0 d
C4 C4+ 6 c 0.8507(4) 0.4723(4) 0.7520(3) 1. 0 d
C5 C4+ 6 c 0.4189(5) 0.5626(5) 0.7328(4) 1. 0 d
C6 C4+ 6 c 0.8586(5) 0.0572(5) 0.8580(5) 1. 0 d
N1 N3- 6 c 0.2625(3) 0.5773(3) 0.9795(4) 1. 0 d
N2 N3- 6 c 0.9699(3) 0.9061(3) 0.1459(4) 1. 0 d
N3 N3- 6 c 0.2964(3) 0.7250(3) 0.4738(4) 1. 0 d
N4 N3- 6 c 0.5535(4) 0.3669(4) 0.6785(3) 1. 0 d
N5 N3- 6 c 0.5369(4) 0.157(4) 0.7881(3) 1. 0 d
N6 N3- 6 c 0.8520(4) 0.5477(4) 0.7867(4) 1. 0 d
N7 N3- 6 c 0.4220(4) 0.5896(4) 0.6565(4) 1. 0 d
N8 N3- 6 c 0.3535(5) 0.4758(4) 0.7574(4) 1. 0 d
N9 N3- 6 c 0.6290(5) 0.1423(6) 0.2796(5) 1. 0 d
N10 N3- 6 c 0.1357(5) -0.0309(5) 0.4328(4) 1. 0 d
N11 N3- 6 c 0.2363(5) 0.0880(5) 0.8366(4) 1. 0 d
N12 N3- 6 c 0.2037(5) 0.0097(5) 0.3073(4) 1. 0 d
H1 H1+ 6 c 0.529(4) 0.260(4) 0.483(5) 1. 0 d
H2 H1+ 6 c 0.200(5) 0.563(4) 0.979(5) 1. 0 d
H3 H1+ 6 c 0.116(4) 0.128(4) 0.159(4) 1. 0 d
H4 H1+ 6 c 0.130(4) 0.039(4) 0.140(5) 1. 0 d
H5 H1+ 6 c 0.235(4) 0.694(4) 0.478(4) 1. 0 d
H6 H1+ 6 c 0.206(4) 0.547(4) 0.457(5) 1. 0 d
H7 H1+ 6 c 0.188(4) 0.607(4) 0.162(5) 1. 0 d
H8 H1+ 6 c 0.223(5) 0.523(4) 0.161(5) 1. 0 d
H9 H1+ 6 c 0.558(5) 0.117(5) 0.843(5) 1. 0 d
H10 H1+ 6 c 0.127(5) 0.641(5) 0.271(5) 1. 0 d
H11 H1+ 6 c 0.574(5) 0.692(5) 0.336(5) 1. 0 d
H12 H1+ 6 c 0.595(5) 0.754(5) 0.256(5) 1. 0 d
H13 H1+ 6 c 0.647(5) 0.175(5) 0.132(5) 1. 0 d
H14 H1+ 6 c 0.536(5) 0.155(5) 0.132(5) 1. 0 d
H15 H1+ 6 c 0.439(5) 0.131(5) 0.225(5) 1. 0 d
H16 H1+ 6 c 0.451(5) 0.106(5) 0.296(5) 1. 0 d
H17 H1+ 6 c 0.507(6) 0.394(7) 0.339(7) 1. 0 d
H18 H1+ 6 c 0.483(5) 0.309(5) 0.255(5) 1. 0 d
H19 H1+ 6 c 0.164(5) 0.029(5) 0.438(5) 1. 0 d
H20 H1+ 6 c 0.063(5) 0.157(5) 0.457(5) 1. 0 d
H21 H1+ 6 c 0.192(5) 0.234(5) 0.366(5) 1. 0 d
H22 H1+ 6 c 0.178(5) 0.225(5) 0.274(5) 1. 0 d
H23 H1+ 6 c 0.012(4) 0.211(5) 0.262(5) 1. 0 d
H24 H1+ 6 c 0.262(5) 0.094(5) 0.332(5) 1. 0 d
H25 H1+ 6 c 0.214(5) 0.869(5) 0.633(5) 1. 0 d
H26 H1+ 6 c 0.168(5) 0.787(5) 0.618(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
|
1008711.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008711
loop_
_publ_author_name
'Crespin, M'
'Bassat, J M'
'Odier, P'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Synthesis and crystallographic characterization of the mixed-valence
reduced nickelate La1.6 Sr0.4 (Ni(+I), Ni(+II)) O3.47
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 165
_journal_page_last 170
_journal_paper_doi 10.1016/0022-4596(90)90195-4
_journal_volume 84
_journal_year 1990
_chemical_formula_analytical 'La1.6 Sr0.4 Ni O3.47'
_chemical_formula_structural 'La1.6 Sr0.4 Ni O3.50'
_chemical_formula_sum 'La1.6 Ni O3.5 Sr0.4'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.6/0.4/1/3.50)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8728(6)
_cell_length_b 3.7242(6)
_cell_length_c 12.767(2)
_cell_volume 184.1
_refine_ls_R_factor_all 0.052
_cod_duplicate_entry 1001696
_cod_original_formula_sum 'La1.6 Ni O3.5 Sr.4'
_cod_database_code 1008711
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3610(5) 0.8 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3610(5) 0.2 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.173(2) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 0.85(2) 0 d
O3 O2- 2 d 0. 0.5 0. 0.65(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni1+ 1.400
O2- -2.000
|
1008712.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008712
loop_
_publ_author_name
'Grey, I E'
'Collomb, A'
'Obradors, X'
_publ_section_title
;
The crystal structure of a new quaternary ferrite: Ba12 Fe28 Ti15 O84
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 139
_journal_paper_doi 10.1016/0022-4596(91)90066-Q
_journal_volume 91
_journal_year 1991
_chemical_formula_analytical 'Ba11.5 Fe28.25 Ti15.25 O84.5'
_chemical_formula_structural 'Ba12 Fe29.28 Ti13.72 O84'
_chemical_formula_sum 'Ba12 Fe29.28 O84 Ti13.72'
_chemical_name_systematic
;
Barium iron titanium oxide (12/29.3/13.7/84)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 99.33(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.988(7)
_cell_length_b 17.29799(900)
_cell_length_c 19.17(2)
_cell_volume 3268.2
_refine_ls_R_factor_all 0.047
_cod_database_code 1008712
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 j 0.3174(1) 0.1633(1) 0.4381(1) 1. 0 d
Ba2 Ba2+ 4 i 0.8076(1) 0. 0.4405(1) 1. 0 d
Ba3 Ba2+ 8 j 0.4387(1) 0.3327(1) 0.3107(1) 1. 0 d
Ba4 Ba2+ 4 i 0.3152(1) 0. 0.0839(1) 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 8 j 0.1714(2) 0.1720(1) 0.0272(1) 1. 0 d
Fe3 Fe3+ 4 g 0. 0.3442(2) 0. 0.91(6) 0 d
Ti1 Ti4+ 4 g 0. 0.3442(2) 0. 0.09(6) 0 d
Fe4 Fe3+ 4 i 0.7039(3) 0. 0.1112(2) 0.83(6) 0 d
Ti2 Ti4+ 4 i 0.7039(3) 0. 0.1112(2) 0.17(6) 0 d
Fe5 Fe3+ 8 j 0.9520(2) 0.2583(1) 0.1327(1) 0.87(4) 0 d
Ti3 Ti4+ 8 j 0.9520(2) 0.2583(1) 0.1327(1) 0.13(4) 0 d
Fe6 Fe3+ 8 j 0.7097(2) 0.1644(1) 0.1332(1) 0.91(5) 0 d
Ti4 Ti4+ 8 j 0.7097(2) 0.1644(1) 0.1332(1) 0.09(5) 0 d
Fe7 Fe3+ 8 j 0.9835(2) 0.0858(1) 0.1335(1) 0.88(4) 0 d
Ti5 Ti4+ 8 j 0.9835(2) 0.0858(1) 0.1335(1) 0.12(4) 0 d
Fe8 Fe3+ 4 i 0.2697(3) 0.5 0.2594(2) 0.68(6) 0 d
Ti6 Ti4+ 4 i 0.2697(3) 0.5 0.2594(2) 0.32(6) 0 d
Fe9 Fe3+ 8 j 0.5098(2) 0.0927(1) 0.2502(1) 0.24(4) 0 d
Ti7 Ti4+ 8 j 0.5098(2) 0.0927(1) 0.2502(1) 0.76(1) 0 d
Fe10 Fe3+ 4 i 0.2368(3) 0. 0.2519(2) 0.33(6) 0 d
Ti8 Ti4+ 4 i 0.2368(3) 0. 0.2519(2) 0.67(6) 0 d
Fe11 Fe3+ 8 j 0.2396(2) 0.1762(1) 0.2487(1) 0.58(5) 0 d
Ti9 Ti4+ 8 j 0.2396(2) 0.1762(1) 0.2487(1) 0.42(5) 0 d
Fe12 Fe3+ 8 j 0.1370(2) 0.3250(1) 0.3803(1) 0.37(5) 0 d
Ti10 Ti4+ 8 j 0.1370(2) 0.3250(1) 0.3803(1) 0.63(5) 0 d
Fe13 Fe3+ 4 i 0.1132(3) 0. 0.3807(2) 0.30(6) 0 d
Ti11 Ti4+ 4 i 0.1132(3) 0. 0.3807(2) 0.70(6) 0 d
Fe14 Fe3+ 4 i 0.4714(3) 0. 0.4044(2) 1. 0 d
Fe15 Fe3+ 4 h 0. 0.1665(2) 0.5 0.39(6) 0 d
Ti12 Ti4+ 4 h 0. 0.1665(2) 0.5 0.61(6) 0 d
O1 O2- 4 i 0.3054(3) 0. 0.4331(7) 1. 0 d
O2 O2- 8 j 0.3168(9) 0.3322(5) 0.4373(5) 1. 0 d
O3 O2- 8 j 0.0626(9) 0.0830(5) 0.4385(5) 1. 0 d
O4 O2- 8 j 0.0658(9) 0.2493(5) 0.4378(5) 1. 0 d
O5 O2- 8 j 0.0681(9) 0.4108(5) 0.4322(5) 1. 0 d
O6 O2- 8 j 0.453(1) 0.1683(5) 0.3111(5) 1. 0 d
O7 O2- 4 i 0.4342(14) 0.5 0.3199(7) 1. 0 d
O8 O2- 4 i 0.4397(12) 0. 0.3045(6) 1. 0 d
O9 O2- 8 j 0.1832(9) 0.0796(5) 0.3113(5) 1. 0 d
O10 O2- 8 j 0.1987(10) 0.2428(5) 0.3191(5) 1. 0 d
O11 O2- 8 j 0.1893(9) 0.4126(5) 0.3104(5) 1. 0 d
O12 O2- 8 j 0.0620(9) 0.1711(5) 0.1896(5) 1. 0 d
O13 O2- 8 j 0.0597(9) 0.3377(5) 0.1824(5) 1. 0 d
O14 O2- 4 i 0.0792(13) 0. 0.1837(7) 1. 0 d
O15 O2- 4 i 0.0777(13) 0.5 0.1961(7) 1. 0 d
O16 O2- 8 j 0.3186(9) 0.0857(5) 0.2024(5) 1. 0 d
O17 O2- 8 j 0.3092(10) 0.2520(5) 0.1899(5) 1. 0 d
O18 O2- 8 j 0.3137(9) 0.4218(5) 0.1839(5) 1. 0 d
O19 O2- 8 j 0.3558(9) 0.1675(5) 0.0597(5) 1. 0 d
O20 O2- 8 j 0.3641(9) 0.3305(5) 0.0743(4) 1. 0 d
O21 O2- 4 i 0.3762(15) 0.5 0.0714(7) 1. 0 d
O22 O2- 8 j 0.1009(9) 0.0814(5) 0.0599(5) 1. 0 d
O23 O2- 8 j 0.0978(9) 0.2594(5) 0.0659(5) 1. 0 d
O24 O2- 8 j 0.109(1) 0.4175(5) 0.0605(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.044
Ti4+ 4.000
O2- -2.000
|
1008713.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008713.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008713
loop_
_publ_author_name
'Chaillout, C'
'Chmaissen, O'
'Capponi, J J'
'Fournier, T'
'McIntyre, G J'
'Marezio, M'
_publ_section_title
;
The structure of superconducting Pb2 Sr2 Y0.73 Ca0.27 Cu3 O8 by single-
crystal neutron diffraction
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 293
_journal_page_last 300
_journal_paper_doi 10.1016/0921-4534(91)90600-4
_journal_volume 175
_journal_year 1991
_chemical_formula_analytical 'Pb2.03 Sr1.93 Y0.65 Ca0.43 Cu3 O8'
_chemical_formula_structural 'Pb2 Sr1.968 (Y0.73 Ca0.27) Cu2.969 O7.73'
_chemical_formula_sum 'Ca0.27 Cu2.969 O7.73 Pb2 Sr1.968 Y0.73'
_chemical_name_systematic
;
Lead strontium yttrium calcium copper oxide (2/1.97/0.7/0.3/2.97/7.7)
;
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ab 2'
_symmetry_space_group_name_H-M 'P m a n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3835(8)
_cell_length_b 5.4091(8)
_cell_length_c 15.784(2)
_cell_volume 459.6
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Ca.27 Cu2.969 O7.73 Pb2 Sr1.968 Y.73'
_cod_database_code 1008713
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
-x,y,z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.020(1) 0. 0. 0.013(1) -0.002(1) 0.0060(2)
Sr1 0.011(1) 0. 0. 0.007(1) 0.006(1) 0.0083(4)
Ca1 0.013(2) 0. 0. 0.003(1) 0.006(1) 0.0066(5)
Y1 0.013(2) 0. 0. 0.003(1) 0.006(1) 0.0066(5)
Cu1 0.16(2) 0. 0. 0.018(2) 0.002(1) 0.0095(5)
Cu2 0.006(1) 0. 0. 0.018(9) 0.003(1) 0.0084(3)
O1 0.012(2) 0. 0. 0.016(2) 0.004(1) 0.0066(4)
O2 0.120(4) 0. 0. 0.0116(9) -0.0009(8) 0.0060(7)
O3 0.009(1) 0.002(1) 0. 0.005(1) 0. 0.0146(3)
O4 0.009(1) 0.002(1) 0. 0.005(1) 0. 0.0146(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
Pb1 Pb2+ 4 h 0. 0.5035(3) 0.38695(5) 1. 0 d
Sr1 Sr2+ 4 h 0. -0.0010(3) 0.21959(6) 0.984(6) 0 d
Ca1 Ca2+ 2 a 0. 0. 0. 0.27(2) 0 d
Y1 Y3+ 2 a 0. 0. 0. 0.73(2) 0 d
Cu1 Cu2+ 2 d 0. 0. 0.5 0.989(7) 0 d
Cu2 Cu2+ 4 h 0. 0.5010(3) 0.10597(5) 0.990(5) 0 d
O1 O2- 4 h 0. 0.4955(5) 0.25177(8) 0.965(6) 0 d
O2 O2- 4 h 0. -0.0630(5) 0.3844(1) 0.900(9) 0 d
O3 O2- 4 g 0.25 0.25 0.0943(2) 1. 0 d
O4 O2- 4 g 0.25 0.25 -0.0951(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Y3+ 3.000
Cu2+ 1.615
O2- -2.000
|
1008714.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008714
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M = (Cu0.5 Ni0.5) and 0<x<0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 760
_journal_page_last 765
_journal_paper_doi 10.1016/0925-8388(95)01714-3
_journal_volume 231
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.8 (Cu0.1 Ni0.1))2 D3.78'
_chemical_formula_sum 'Cr1.6 Cu0.2 D3.78 Ni0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium copper nickel deuteride (1/1.6/0.2/0.2/3.8)
;
_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 4
_cell_length_a 5.371(1)
_cell_length_b 5.371(1)
_cell_length_c 8.782(3)
_cell_volume 219.4
_refine_ls_R_factor_all 0.012
_cod_original_formula_sum 'D3.78 Cr1.6 Cu.2 Ni.2 Zr'
_cod_database_code 1008714
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
Zr1 Zr0 4 f 0.3333 0.6667 0.439(1) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.8 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.1 0 d
Cu1 Cu0 2 a 0. 0. 0. 0.1 0 d
Cr2 Cr0 6 h 0.836(3) 0.672(6) 0.25 0.8 0 d
Ni2 Ni0 6 h 0.836(3) 0.672(6) 0.25 0.1 0 d
Cu2 Cu0 6 h 0.836(3) 0.672(6) 0.25 0.1 0 d
D1 D0 24 l 0.054(5) 0.335(5) 0.550(3) 0.285(15) 0 d
D2 D0 12 k 0.454(4) 0.908(8) 0.639(3) 0.46(3) 0 d
D3 D0 6 h 0.46 0.92 0.25 0.22(2) 0 d
D4 D0 6 h 0.198 0.396 0.25 0.24(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
Cu0 0.000
D0 0.000
|
1008715.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008715
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M = (Cu0.5 Ni0.5) and 0<x<0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 760
_journal_page_last 765
_journal_paper_doi 10.1016/0925-8388(95)01714-3
_journal_volume 231
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.7 (Cu0.15 Ni0.15))2 D3.48'
_chemical_formula_sum 'Cr1.4 Cu0.3 D3.48 Ni0.3 Zr'
_chemical_name_systematic
;
Zirconium chromium copper nickel deuteride (1/1.4/0.3/0.3/3.48)
;
_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 4
_cell_length_a 5.385(2)
_cell_length_b 5.385(2)
_cell_length_c 8.818(5)
_cell_volume 221.4
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'D3.48 Cr1.4 Cu.3 Ni.3 Zr'
_cod_database_code 1008715
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
Zr1 Zr0 4 f 0.3333 0.6667 0.438(2) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.7 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.15 0 d
Cu1 Cu0 2 a 0. 0. 0. 0.15 0 d
Cr2 Cr0 6 h 0.837(4) 0.674(8) 0.25 0.7 0 d
Ni2 Ni0 6 h 0.837(4) 0.674(8) 0.25 0.15 0 d
Cu2 Cu0 6 h 0.837(4) 0.674(8) 0.25 0.15 0 d
D1 D0 24 l 0.054(6) 0.353(9) 0.577(5) 0.30(1) 0 d
D2 D0 12 k 0.422(9) 0.844(18) 0.671(5) 0.31(5) 0 d
D3 D0 6 h 0.46 0.92 0.25 0.30(6) 0 d
D4 D0 6 h 0.198 0.396 0.25 0.20(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
Cu0 0.000
D0 0.000
|
1008716.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008716
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M = (Cu0.5 Ni0.5) and 0<x<0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 760
_journal_page_last 765
_journal_paper_doi 10.1016/0925-8388(95)01714-3
_journal_volume 231
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.6 (Cu0.2 Ni0.2))2 D3.51'
_chemical_formula_sum 'Cr1.2 Cu0.4 D3.51 Ni0.4 Zr'
_chemical_name_systematic
;
Zirconium chromium copper nickel deuteride (1/1.2/0.4/0.4/3.51)
;
_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 4
_cell_length_a 5.343(2)
_cell_length_b 5.343(2)
_cell_length_c 8.744(3)
_cell_volume 216.2
_refine_ls_R_factor_all 0.015
_cod_original_formula_sum 'D3.51 Cr1.2 Cu.4 Ni.4 Zr'
_cod_database_code 1008716
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
Zr1 Zr0 4 f 0.3333 0.6667 0.438(1) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.6 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.2 0 d
Cu1 Cu0 2 a 0. 0. 0. 0.2 0 d
Cr2 Cr0 6 h 0.833(4) 0.666(8) 0.25 0.6 0 d
Ni2 Ni0 6 h 0.833(4) 0.666(8) 0.25 0.2 0 d
Cu2 Cu0 6 h 0.833(4) 0.666(8) 0.25 0.2 0 d
D1 D0 24 l 0.059(6) 0.345(6) 0.526(3) 0.29(2) 0 d
D2 D0 12 k 0.443(5) 0.886(10) 0.652(3) 0.33(2) 0 d
D3 D0 6 h 0.46 0.92 0.25 0.30(4) 0 d
D4 D0 6 h 0.198 0.396 0.25 0.22(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
Cu0 0.000
D0 0.000
|
1008717.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008717
loop_
_publ_author_name
'Soubeyroux, J L'
'Bououdina, M'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Phase stability and neutron diffraction studies of Laves phases Zr (Cr1-
x Mx)2 with M = (Cu0.5 Ni0.5) and 0<x<0.2 and their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 760
_journal_page_last 765
_journal_paper_doi 10.1016/0925-8388(95)01714-3
_journal_volume 231
_journal_year 1995
_chemical_formula_structural 'Zr (Cr0.8 (Cu0.5 Ni0.5)0.2)2 D3.8'
_chemical_formula_sum 'Cr1.6 Cu0.2 D3.8 Ni0.2 Zr'
_chemical_name_systematic
;
Zirconium chromium copper nickel deuteride (1/1.6/0.2/0.2/3.8)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.666(1)
_cell_length_b 7.666(1)
_cell_length_c 7.666(1)
_cell_volume 450.5
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D3.8 Cr1.6 Cu.2 Ni.2 Zr'
_cod_database_code 1008717
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr0 16 d 0.5 0.5 0.5 0.8 0 d
Ni1 Ni0 16 d 0.5 0.5 0.5 0.1 0 d
Cu1 Cu0 16 d 0.5 0.5 0.5 0.1 0 d
D1 D0 96 g 0.314(3) 0.314(3) 0.130(4) 0.2967(42) 0 d
D2 D0 32 e 0.274 0.274 0.274 0.060(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
Cu0 0.000
D0 0.000
|
1008718.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008718
loop_
_publ_author_name
'Isnard, O'
'Yelon, W B'
'Miraglia, S'
'Fruchart, D'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
_journal_coden_ASTM JAPIAU
_journal_issue 3
_journal_name_full 'Journal of Applied Physics'
_journal_page_first 1892
_journal_page_last 1898
_journal_paper_doi 10.1063/1.360720
_journal_volume 78
_journal_year 1995
_chemical_formula_structural 'Nd2 Fe14 B'
_chemical_formula_sum 'B Fe14 Nd2'
_chemical_name_systematic 'Neodymium iron boride (2/14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.805
_cell_length_b 8.805
_cell_length_c 12.206
_cell_volume 946.3
_refine_ls_R_factor_all 0.046
_cod_database_code 1008718
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.1415(5) 0.1415(5) 0. 1. 0 d
Nd2 Nd0 4 g 0.7313(5) 0.2687(5) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7235(3) 0.0671(3) 0.3731(2) 1. 0 d
Fe3 Fe0 16 k 0.4621(3) 0.1413(3) 0.3237(2) 1. 0 d
Fe4 Fe0 8 j 0.1826(3) 0.1826(3) 0.2535(3) 1. 0 d
Fe5 Fe0 8 j 0.4021(3) 0.4021(3) 0.2951(3) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3856(5) 1. 0 d
B1 B0 4 f 0.3757 0.3757 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
|
1008719.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008719.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008719
loop_
_publ_author_name
'Isnard, O'
'Yelon, W B'
'Miraglia, S'
'Fruchart, D'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
_journal_coden_ASTM JAPIAU
_journal_issue 3
_journal_name_full 'Journal of Applied Physics'
_journal_page_first 1892
_journal_page_last 1898
_journal_paper_doi 10.1063/1.360720
_journal_volume 78
_journal_year 1995
_chemical_formula_analytical 'Nd2 Fe14 B H'
_chemical_formula_structural 'Nd2 Fe14 B H1.04'
_chemical_formula_sum 'B Fe14 H1.04 Nd2'
_chemical_name_systematic 'Neodymium iron boride hydride (2/14/1/1.04)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.841
_cell_length_b 8.841
_cell_length_c 12.242
_cell_volume 956.9
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'H1.04 B Fe14 Nd2'
_cod_database_code 1008719
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.1434(5) 0.1434(5) 0. 1. 0 d
Nd2 Nd0 4 g 0.7298(5) 0.2702(5) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7250(3) 0.0670(3) 0.3723(2) 1. 0 d
Fe3 Fe0 16 k 0.4630(3) 0.1390(3) 0.3242(2) 1. 0 d
Fe4 Fe0 8 j 0.1827(3) 0.1827(3) 0.2550(3) 1. 0 d
Fe5 Fe0 8 j 0.4015(3) 0.4015(3) 0.2957(2) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3847(4) 1. 0 d
B1 B0 4 f 0.3759(7) 0.3759(7) 0. 1. 0 d
H1 H0 8 j 0.3988(13) 0.3988(13) 0.5683(10) 0.5 0 d
H2 H0 16 k 0.436 0.2899 0.5945 0.01 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
H0 0.000
|
1008720.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008720
loop_
_publ_author_name
'Isnard, O'
'Yelon, W B'
'Miraglia, S'
'Fruchart, D'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
_journal_coden_ASTM JAPIAU
_journal_issue 3
_journal_name_full 'Journal of Applied Physics'
_journal_page_first 1892
_journal_page_last 1898
_journal_paper_doi 10.1063/1.360720
_journal_volume 78
_journal_year 1995
_chemical_formula_analytical 'Nd2 Fe14 B H2'
_chemical_formula_structural 'Nd2 Fe14 B H1.86'
_chemical_formula_sum 'B Fe14 H1.86 Nd2'
_chemical_name_systematic 'Neodymium iron boride hydride (2/14/1/1.86)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.869
_cell_length_b 8.869
_cell_length_c 12.294
_cell_volume 967.0
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H1.86 B Fe14 Nd2'
_cod_database_code 1008720
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.1438(4) 0.1438(4) 0. 1. 0 d
Nd2 Nd0 4 g 0.7271(4) 0.2729(4) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7244(3) 0.0665(3) 0.3717(2) 1. 0 d
Fe3 Fe0 16 k 0.4635(2) 0.1386(3) 0.3245(2) 1. 0 d
Fe4 Fe0 8 j 0.1825(2) 0.1825(2) 0.2546(3) 1. 0 d
Fe5 Fe0 8 j 0.4012(3) 0.4012(3) 0.2939(2) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3837(4) 1. 0 d
B1 B0 4 f 0.3762(6) 0.3762(6) 0. 1. 0 d
H1 H0 8 j 0.4020(16) 0.4020(16) 0.5703(13) 0.41 0 d
H2 H0 16 k 0.4329(25) 0.3048(25) 0.5972(14) 0.26 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
H0 0.000
|
1008721.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008721
loop_
_publ_author_name
'Isnard, O'
'Yelon, W B'
'Miraglia, S'
'Fruchart, D'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
_journal_coden_ASTM JAPIAU
_journal_issue 3
_journal_name_full 'Journal of Applied Physics'
_journal_page_first 1892
_journal_page_last 1898
_journal_paper_doi 10.1063/1.360720
_journal_volume 78
_journal_year 1995
_chemical_formula_analytical 'Nd2 Fe14 B H3'
_chemical_formula_structural 'Nd2 Fe14 B H3.31'
_chemical_formula_sum 'B Fe14 H3.31 Nd2'
_chemical_name_systematic 'Neodymium iron boride hydride (2/14/1/3.31)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.906
_cell_length_b 8.906
_cell_length_c 12.327
_cell_volume 977.7
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H3.31 B Fe14 Nd2'
_cod_database_code 1008721
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.1453(5) 0.1453(5) 0. 1. 0 d
Nd2 Nd0 4 g 0.7252(5) 0.2748(5) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7254(3) 0.0676(3) 0.3712(2) 1. 0 d
Fe3 Fe0 16 k 0.4632(3) 0.1380(3) 0.3236(2) 1. 0 d
Fe4 Fe0 8 j 0.1816(3) 0.1816(3) 0.2548(3) 1. 0 d
Fe5 Fe0 8 j 0.4003(3) 0.4003(3) 0.2938(2) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3841(4) 1. 0 d
B1 B0 4 f 0.3767(7) 0.3767(7) 0. 1. 0 d
H1 H0 8 j 0.3996(18) 0.3996(18) 0.5733(15) 0.39 0 d
H2 H0 16 k 0.4380(18) 0.2970(18) 0.5982(10) 0.38 0 d
H3 H0 16 k 0.4706(50) 0.179(5) 0.5369(30) 0.23 0 d
H4 H0 4 e 0.5 0.5 0.6153(116) 0.09 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
H0 0.000
|
1008722.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008722
loop_
_publ_author_name
'Isnard, O'
'Yelon, W B'
'Miraglia, S'
'Fruchart, D'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
_journal_coden_ASTM JAPIAU
_journal_issue 3
_journal_name_full 'Journal of Applied Physics'
_journal_page_first 1892
_journal_page_last 1898
_journal_paper_doi 10.1063/1.360720
_journal_volume 78
_journal_year 1995
_chemical_formula_analytical 'Nd2 Fe14 B H4'
_chemical_formula_structural 'Nd2 Fe14 B H4.73'
_chemical_formula_sum 'B Fe14 H4.73 Nd2'
_chemical_name_systematic 'Neodymium iron boride hydride (2/14/1/4.73)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.917
_cell_length_b 8.917
_cell_length_c 12.344
_cell_volume 981.5
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'H4.73 B Fe14 Nd2'
_cod_database_code 1008722
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.1471(5) 0.1471(5) 0. 1. 0 d
Nd2 Nd0 4 g 0.7221(5) 0.2779(5) 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.7269(3) 0.0669(3) 0.3709(2) 1. 0 d
Fe3 Fe0 16 k 0.4644(3) 0.1374(3) 0.3224(2) 1. 0 d
Fe4 Fe0 8 j 0.1830(5) 0.1830(5) 0.2548(3) 1. 0 d
Fe5 Fe0 8 j 0.4005(3) 0.4005(3) 0.2940(3) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.3833(5) 1. 0 d
B1 B0 4 f 0.3758(8) 0.3758(8) 0. 1. 0 d
H1 H0 8 j 0.4017(30) 0.4017(30) 0.5758(27) 0.24 0 d
H2 H0 16 k 0.4372(16) 0.2890(15) 0.5947(9) 0.48 0 d
H3 H0 16 k 0.4717(26) 0.1799(27) 0.5383(17) 0.49 0 d
H4 H0 4 e 0.5 0.5 0.6119(27) 0.37 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
H0 0.000
|
1008723.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008723.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008723
loop_
_publ_author_name
'Marezio, M'
'Alexandre, E T'
'Bordet, P'
'Capponi, J - J'
'Chaillout, C'
'Kopnin, E M'
'Loureiro, S M'
'Radaelli, P G'
'Van Tendeloo, G'
_publ_section_title
;
Cation and anion disorder in Hg Ba2 Can-1 Cun O2n+2+d
;
_journal_coden_ASTM JOUSEH
_journal_issue 4
_journal_name_full 'Journal of Superconductivity'
_journal_page_first 507
_journal_page_last 510
_journal_paper_doi 10.1007/BF00722842
_journal_volume 8
_journal_year 1995
_chemical_formula_structural 'Hg Ba2 Cu O4.12'
_chemical_formula_sum 'Ba2 Cu Hg O4.12'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.12)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.87320(2)
_cell_length_b 3.87320(2)
_cell_length_c 9.48088(8)
_cell_volume 142.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1008723
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0165(4) 0. 0. 0.0165(4) 0. 0.0166(7)
O2 0.037(3) 0. 0. 0.037(3) 0. 0.002(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
Hg1 Hg2+ 1 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.29520(6) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.2068(7) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.12(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu2+ 2.240
O2- -2.000
|
1008724.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008724
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
'Sagnieres, A'
_publ_section_title
;
La structure du ferrite dicalcique et de la Brownmillerite.
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 149
_journal_page_last 159
_journal_paper_doi 10.1107/S0365110X59000433
_journal_volume 12
_journal_year 1959
_chemical_formula_structural 'Fe Al O3 (Ca O)2'
_chemical_formula_sum 'Al Ca2 Fe O5'
_chemical_name_mineral Brownmillerite
_chemical_name_systematic
;
Iron(III) aluminium oxide bis(calcium oxide) *
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2ac'
_symmetry_space_group_name_H-M 'P c m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.58
_cell_length_b 14.5
_cell_length_c 5.34
_cell_volume 432.1
_cod_database_code 1008724
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
Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d
Al1 Al3+ 4 a 0. 0. 0. 0.5 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 0.5 0 d
Al2 Al3+ 4 c -0.072 0.25 -0.055 0.5 0 d
Ca1 Ca2+ 8 d 0.028 0.112 0.48 1. 0 d
O1 O2- 8 d 0.25 -0.015 0.25 1. 0 d
O2 O2- 8 d 0.055 0.133 0. 1. 0 d
O3 O2- 4 c -0.137 0.25 0.607 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Al3+ 3.000
Ca2+ 2.000
O2- -2.000
_cod_duplicate_entry 1008124
|
1008725.cif | #------------------------------------------------------------------------------
#$Date: 2024-08-03 11:33:57 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008725
loop_
_publ_author_name
'Fruchart, D'
'Chaudouet, P'
'Fruchart, R'
'Rouault, A'
'Senateur, J P'
_publ_section_title
;
Etudes structurales de composes de type cementite: effet de l'hydrogene
sur Fe3 C suivi par diffraction neutronique Spectrometrie moessbauer
sur Fe Co2 B et Co3 B dopes au ^57^Fe
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 246
_journal_page_last 252
_journal_paper_doi 10.1016/0022-4596(84)90340-2
_journal_volume 51
_journal_year 1984
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe3 C'
_chemical_formula_sum 'C Fe3'
_chemical_name_mineral Cohenite
_chemical_name_systematic 'Iron carbide'
_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 5.092
_cell_length_b 6.741
_cell_length_c 4.527
_cell_volume 155.4
_cod_original_formula_sum 'Fe3 C'
_cod_database_code 1008725
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
Fe1 Fe0 8 d 0.1834(7) 0.0689(7) 0.3344(8) 1. 0 d
Fe2 Fe0 4 c 0.0388(11) 0.25 0.8422(16) 1. 0 d
C1 C0 4 c 0.8764(22) 0.25 0.4426(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
C0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013522
2 AMCSD 0013523
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0013522 "Cohenite"
2 mineral AMCSD 0013523 "Cementite"
_database_code_amcsd 0013522
|
1008726.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008726.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008726
loop_
_publ_author_name
'Mosset, A'
'Bonnet, J J'
'Galy, J'
_publ_section_title
;
Structure cristalline de la Chalconatronite synthetique. Na2 Cu (C O3)2
(H2 O)3
;
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (145,1977-148,1979)
;
_journal_page_first 165
_journal_page_last 177
_journal_volume 148
_journal_year 1978
_chemical_compound_source synthetic
_chemical_formula_structural 'Na2 Cu (C O3)2 (H2 O)3'
_chemical_formula_sum 'C2 H6 Cu Na2 O9'
_chemical_name_mineral Chalconatronite
_chemical_name_systematic 'Disodium copper(II) carbonate trihydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.83(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.696(2)
_cell_length_b 6.101(2)
_cell_length_c 13.779(3)
_cell_volume 814.7
_exptl_crystal_density_meas 2.29(2)
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'H6 Cu Na2 O9'
_cod_database_code 1008726
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0138(1) -0.0013(1) -0.0045(1) 0.0150(1) 0.0039(1) 0.0154(1)
Na1 0.0224(2) -0.0008(2) -0.0020(1) 0.0165(4) 0.0023(2) 0.0217(1)
Na2 0.0246(2) 0.0015(3) -0.0009(1) 0.0200(5) 0.0004(2) 0.0176(1)
O1 0.0181(3) -0.0037(4) -0.0098(2) 0.0240(9) 0.0082(3) 0.0191(2)
O2 0.0170(3) -0.0045(4) -0.0039(2) 0.0176(8) 0.0013(3) 0.0275(2)
O3 0.0183(3) -0.0021(4) -0.0057(2) 0.0160(7) 0.0049(3) 0.0169(1)
O4 0.0166(3) 0.0014(4) -0.0063(2) 0.0239(9) -0.0142(3) 0.0275(2)
O5 0.0138(3) -0.0002(4) -0.0041(2) 0.0196(8) -0.0048(3) 0.0258(2)
O6 0.0160(3) 0.0021(4) -0.0039(2) 0.0147(7) -0.0024(3) 0.0156(1)
O7 0.0330(4) -0.0013(5) -0.0045(2) 0.0239(3) 0.0039(3) 0.0182(2)
O8 0.0328(4) -0.0047(5) -0.0042(2) 0.0206(9) 0.0023(3) 0.0192(2)
O9 0.0313(4) 0.0067(5) -0.0043(2) 0.0234(9) 0.0045(3) 0.0228(2)
C1 0.0150(4) 0.0012(5) -0.0030(2) 0.0145(10) -0.0010(3) 0.0144(2)
C2 0.0162(4) 0.0011(5) -0.0020(2) 0.0123(9) 0.0011(3) 0.0134(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 e 0.12300(5) 0.99013(9) 0.31960(4) 1. 0 d
Na1 Na1+ 4 e 0.6645(2) 0.7633(3) 0.2014(1) 1. 0 d
Na2 Na1+ 4 e 0.6063(2) 0.5223(3) 0.4018(1) 1. 0 d
O1 O2- 4 e 0.0327(3) 0.7380(6) 0.3864(2) 1. 0 d
O2 O2- 4 e -0.1811(3) 0.6398(5) 0.3322(2) 1. 0 d
O3 O2- 4 e -0.0647(3) 0.9177(5) 0.2664(2) 1. 0 d
O4 O2- 4 e 0.3132(3) 0.7210(6) 0.2655(2) 1. 0 d
O5 O2- 4 e 0.5122(3) 0.8465(5) 0.3320(2) 1. 0 d
O6 O2- 4 e 0.3094(3) 0.9749(5) 0.3783(2) 1. 0 d
O7 O2- 4 e 0.0304(4) -0.7316(6) 0.4183(2) 1. 2 d
O8 O2- 4 e 0.3201(4) 0.8455(6) 0.5794(2) 1. 2 d
O9 O2- 4 e 0.1306(4) 0.8973(6) 0.0687(2) 1. 2 d
C1 C4+ 4 e -0.0767(4) 0.7596(7) 0.3282(3) 1. 0 d
C2 C4+ 4 e 0.3822(4) 0.8474(7) 0.3248(3) 1. 0 d
H1 H1+ 4 e 0. 0.24 0.48 1. 0 d
H2 H1+ 4 e 0.02 0.44 0.42 1. 0 d
H3 H1+ 4 e -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Na1+ 1.000
O2- -2.000
C4+ 4.000
H1+ 1.000
|
1008727.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008727.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008727
loop_
_publ_author_name
'Olazcuaga, R'
'Le Flem, G'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
The structure of the high temperature forms of Cu(II)0.5 Ti2 (P O4)3
and D0.5 Cu(I)0.5 Zr2 (P O4)3
;
_journal_coden_ASTM AMREFI
_journal_name_full 'Advanced Materials Research'
_journal_page_first 177
_journal_page_last 188
_journal_volume 1
_journal_year 1994
_chemical_formula_structural 'Cu0.5 Ti2 (P O4)3'
_chemical_formula_sum 'Cu0.5 O12 P3 Ti2'
_chemical_name_systematic 'Copper titanium phosphate(V) (0.5/2/3) - HT'
_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 6
_cell_length_a 8.46(1)
_cell_length_b 8.46(1)
_cell_length_c 21.879990000(39999996)
_cell_volume 1356.2
_refine_ls_R_factor_all 0.062
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_original_formula_sum 'Cu.5 O12 P3 Ti2'
_cod_database_code 1008727
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
Cu1 Cu2+ 18 f 0.431(2) 0.103(2) 0.3685(7) 0.167 0 d
Ti1 Ti4+ 6 c 0. 0. 0.1452(7) 1. 0 d
Ti2 Ti4+ 6 c 0. 0. 0.6421(6) 1. 0 d
P1 P5+ 18 f 0.2863(4) 0.0023(6) 0.2508(3) 1. 0 d
O1 O2- 18 f 0.1783(8) -0.0147(7) 0.1934(2) 1. 0 d
O2 O2- 18 f 0.7931(7) 0.9450(6) 0.6946(2) 1. 0 d
O3 O2- 18 f 0.2784(6) 0.8226(7) 0.2621(2) 1. 0 d
O4 O2- 18 f 0.5193(6) 0.8456(6) 0.7556(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ti4+ 4.000
P5+ 5.000
O2- -2.000
|
1008728.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008728.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008728
loop_
_publ_author_name
'Olazcuaga, R'
'Le Flem, G'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
The structure of the high temperature forms of Cu(II)0.5 Ti2 (P O4)3
and D0.5 Cu(I)0.5 Zr2 (P O4)3
;
_journal_coden_ASTM AMREFI
_journal_name_full 'Advanced Materials Research'
_journal_page_first 177
_journal_page_last 188
_journal_volume 1
_journal_year 1994
_chemical_formula_structural 'D0.36 Cu0.516 Zr2 (P O4)3'
_chemical_formula_sum 'Cu0.516 D0.36 O12 P3 Zr2'
_chemical_name_systematic
;
Deuterium copper zirconium phosphate(V) (0.36/0.52/2/3)
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.84(1)
_cell_length_b 8.84(1)
_cell_length_c 22.31(4)
_cell_volume 1509.9
_refine_ls_R_factor_all 0.045
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'D.36 Cu.516 O12 P3 Zr2'
_cod_database_code 1008728
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f -0.023(4) 0.121(3) 0.006(1) 0.086(5) 0 d
D1 D1+ 36 f 0.374(6) 0.502(6) 0.120(2) 0.060(5) 0 d
Zr1 Zr4+ 12 c 0. 0. 0.1408(2) 1. 0 d
P1 P5+ 18 e 0.2825(5) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1789(4) -0.0198(5) 0.1956(1) 1. 0 d
O2 O2- 36 f 0.2007(3) 0.1721(4) 0.0881(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.240
D1+ 1.000
Zr4+ 4.000
P5+ 5.000
O2- -2.000
|
1008729.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008729
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Ca Na2 P4 O12, a new compound in the Ca (P O3)2 - Na P O3 system
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 15
_journal_page_last 18
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'Ca Na2 (P O3)4'
_chemical_formula_sum 'Ca Na2 O12 P4'
_chemical_name_systematic 'Calcium disodium tetrakis(phosphate(V))'
_space_group_IT_number 125
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2b'
_symmetry_space_group_name_H-M 'P 4/n b m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.568(4)
_cell_length_b 9.568(4)
_cell_length_c 4.909(2)
_cell_volume 449.4
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'P 4/n b m Z'
_cod_database_code 1008729
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,z
1/2+x,-y,z
1/2-x,1/2-y,z
-x,-y,-z
x,1/2-y,-z
1/2-x,y,-z
1/2+x,1/2+y,-z
y,x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2-y,1/2-x,-z
-y,-x,z
1/2-y,x,z
y,1/2-x,z
1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 b 0.25 0.25 0.5 1. 0 d
Na1 Na1+ 4 f 0. 0. 0.5 1. 0 d
P1 P5+ 8 k 0.5325(1) 0.25 0. 1. 0 d
O1 O2- 8 m 0.6371(3) 0.3629(3) 0.1286(8) 1. 0 d
O2 O2- 16 n 0.1902(3) 0.0434(3) 0.2326(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
|
1008730.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008730
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and crystal structure of an acidic long-chain
polyphosphate: Ca H2 (P O3)4
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 506
_journal_page_last 509
_journal_paper_doi 10.1002/zaac.19956210330
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Ca H2 (P O3)4'
_chemical_formula_sum 'Ca H2 O12 P4'
_chemical_name_systematic 'Calcium dihydrogen tetrakis(phosphate(V))'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.35(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.686(1)
_cell_length_b 9.676(4)
_cell_length_c 8.844(3)
_cell_volume 486.2
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'H2 Ca O12 P4'
_cod_database_code 1008730
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
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 e 0.71337(4) 0.21375(3) 0.70018(3) 1. 0 d
P2 P5+ 4 e 0.38759(4) 0.22230(3) 0.44098(3) 1. 0 d
O1 O2- 4 e 0.8624(1) 0.19127(8) 0.11754(9) 1. 0 d
O2 O2- 4 e 0.8139(1) 0.41292(8) 0.27346(8) 1. 0 d
O3 O2- 4 e 0.5795(1) 0.19490(8) 0.32061(8) 1. 0 d
O4 O2- 4 e 0.4984(1) 0.84314(8) 0.40931(8) 1. 0 d
O5 O2- 4 e 0.1801(1) 0.12789(9) 0.4003(1) 1. 0 d
O6 O2- 4 e 0.3280(1) 0.36819(8) 0.4577(1) 1. 0 d
H1 H1+ 4 e 0.812(5) 0.559(3) 0.155(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008731.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008731
loop_
_publ_author_name
'Asbrand, M'
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Arsenidostannate mit Arsen-analogen (Sn As) - Schichten: Darstellung
und Struktur von Na (Sn2 As2), Na0.3 Ca0.7 (Sn2 As2), Na0.4 Sr0.6 (Sn2
As2), Na0.6 Ba0.4 (Sn2 As2) und K0.3 Sr0.7 (Sn2 As2)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 576
_journal_page_last 582
_journal_paper_doi 10.1002/zaac.19956210415
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Na (Sn2 As2)'
_chemical_formula_sum 'As2 Na Sn2'
_chemical_name_systematic 'Sodium diarsenidodistannate'
_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 4.006(2)
_cell_length_b 4.006(2)
_cell_length_c 27.58099(500)
_cell_volume 383.3
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0315(43) 0.0157(22) 0. 0.0315(43) 0. 0.0072(41)
Sn1 0.0138(4) 0.0069(2) 0. 0.0138(4) 0. 0.0135(6)
As1 0.0136(6) 0.0068(3) 0. 0.0136(6) 0. 0.0144(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 3 a 0. 0. 0. 1. 0 d
Sn1 Sn2+ 6 c 0. 0. 0.2103(1) 1. 0 d
As1 As2- 6 c 0. 0. 0.4074(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sn2+ 2.000
As2- -2.500
|
1008732.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008732
loop_
_publ_author_name
'Asbrand, M'
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Arsenidostannate mit Arsen-analogen (Sn As) - Schichten: Darstellung
und Struktur von Na (Sn2 As2), Na0.3 Ca0.7 (Sn2 As2), Na0.4 Sr0.6 (Sn2
As2), Na0.6 Ba0.4 (Sn2 As2) und K0.3 Sr0.7 (Sn2 As2)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 576
_journal_page_last 582
_journal_paper_doi 10.1002/zaac.19956210415
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Na0.3 Ca0.7 (Sn2 As2)'
_chemical_formula_sum 'As2 Ca0.7 Na0.3 Sn2'
_chemical_name_systematic
;
Sodium calcium diarsenidodistannate (0.3/0.7/1)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.101(2)
_cell_length_b 4.101(2)
_cell_length_c 26.48599(500)
_cell_volume 385.8
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'As2 Ca.7 Na.3 Sn2'
_cod_database_code 1008732
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0181(32) 0.0090(16) 0. 0.0181(32) 0. 0.0142(36)
Ca1 0.0181(32) 0.0090(16) 0. 0.0181(32) 0. 0.0142(36)
Sn1 0.0126(5) 0.0063(3) 0. 0.0126(5) 0. 0.0120(6)
As1 0.0112(6) 0.0056(3) 0. 0.0112(6) 0. 0.0132(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 3 a 0. 0. 0. 0.3 0 d
Ca1 Ca2+ 3 a 0. 0. 0. 0.7 0 d
Sn1 Sn2+ 6 c 0. 0. 0.2099(1) 1. 0 d
As1 As3- 6 c 0. 0. 0.4045(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Sn2+ 2.000
As3- -2.850
|
1008733.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008733
loop_
_publ_author_name
'Asbrand, M'
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Arsenidostannate mit Arsen-analogen (Sn As) - Schichten: Darstellung
und Struktur von Na (Sn2 As2), Na0.3 Ca0.7 (Sn2 As2), Na0.4 Sr0.6 (Sn2
As2), Na0.6 Ba0.4 (Sn2 As2) und K0.3 Sr0.7 (Sn2 As2)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 576
_journal_page_last 582
_journal_paper_doi 10.1002/zaac.19956210415
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Na0.4 Sr0.6 (Sn2 As2)'
_chemical_formula_sum 'As2 Na0.4 Sn2 Sr0.6'
_chemical_name_systematic
;
Sodium strontium diarsenidodistannate (0.4/0.6/1)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.117(2)
_cell_length_b 4.117(2)
_cell_length_c 27.185(6)
_cell_volume 399.0
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'As2 Na.4 Sn2 Sr.6'
_cod_database_code 1008733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0107(17) 0.0054(8) 0. 0.0107(17) 0. 0.0091(19)
Sr1 0.0107(17) 0.0054(8) 0. 0.0107(17) 0. 0.0091(19)
Sn1 0.0093(5) 0.0046(2) 0. 0.0093(5) 0. 0.0091(6)
As1 0.0088(6) 0.0044(3) 0. 0.0088(6) 0. 0.0095(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 3 a 0. 0. 0. 0.4 0 d
Sr1 Sr2+ 3 a 0. 0. 0. 0.6 0 d
Sn1 Sn2+ 6 c 0. 0. 0.2090(1) 1. 0 d
As1 As3- 6 c 0. 0. 0.4078(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sr2+ 2.000
Sn2+ 2.000
As3- -2.800
|
1008734.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008734
loop_
_publ_author_name
'Asbrand, M'
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Arsenidostannate mit Arsen-analogen (Sn As) - Schichten: Darstellung
und Struktur von Na (Sn2 As2), Na0.3 Ca0.7 (Sn2 As2), Na0.4 Sr0.6 (Sn2
As2), Na0.6 Ba0.4 (Sn2 As2) und K0.3 Sr0.7 (Sn2 As2)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 576
_journal_page_last 582
_journal_paper_doi 10.1002/zaac.19956210415
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'K0.3 Sr0.7 (Sn2 As2)'
_chemical_formula_sum 'As2 K0.3 Sn2 Sr0.7'
_chemical_name_systematic
;
Potassium strontium diarsenidodistannate (0.3/0.7/1)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.176(2)
_cell_length_b 4.176(2)
_cell_length_c 27.146(5)
_cell_volume 410.0
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'As2 K.3 Sn2 Sr.7'
_cod_database_code 1008734
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0048(17) 0.0024(8) 0. 0.0048(17) 0. 0.0035(19)
Sr1 0.0048(17) 0.0024(8) 0. 0.0048(17) 0. 0.0035(19)
Sn1 0.0055(6) 0.0027(3) 0. 0.0055(6) 0. 0.0044(9)
As1 0.0049(9) 0.0024(5) 0. 0.0049(9) 0. 0.0057(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 a 0. 0. 0. 0.3 0 d
Sr1 Sr2+ 3 a 0. 0. 0. 0.7 0 d
Sn1 Sn2+ 6 c 0. 0. 0.2084(1) 1. 0 d
As1 As3- 6 c 0. 0. 0.4085(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sr2+ 2.000
Sn2+ 2.000
As3- -2.850
|
1008735.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008735
loop_
_publ_author_name
'Asbrand, M'
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Arsenidostannate mit Arsen-analogen (Sn As) - Schichten: Darstellung
und Struktur von Na (Sn2 As2), Na0.3 Ca0.7 (Sn2 As2), Na0.4 Sr0.6 (Sn2
As2), Na0.6 Ba0.4 (Sn2 As2) und K0.3 Sr0.7 (Sn2 As2)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 576
_journal_page_last 582
_journal_paper_doi 10.1002/zaac.19956210415
_journal_volume 621
_journal_year 1995
_chemical_formula_structural 'Sr (Sn2 As2)'
_chemical_formula_sum 'As2 Sn2 Sr'
_chemical_name_systematic 'Strontium diarsenidodistannate'
_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 4.204(1)
_cell_length_b 4.204(1)
_cell_length_c 26.726(5)
_cell_volume 409.1
_refine_ls_R_factor_all 0.027
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008735
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0134(5) 0.0067(3) 0. 0.0134(5) 0. 0.0115(7)
Sn1 0.0107(3) 0.0053(1) 0. 0.0107(3) 0. 0.0099(3)
As1 0.0095(4) 0.0048(2) 0. 0.0095(4) 0. 0.0102(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
Sr1 Sr2+ 3 a 0. 0. 0. 1. 0 d
Sn1 Sn2+ 6 c 0. 0. 0.20860(3) 1. 0 d
As1 As3- 6 c 0. 0. 0.40736(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Sn2+ 2.000
As3- -3.000
|
1008736.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:49:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008736
loop_
_publ_author_name
'Elka\"im, E.'
'Berar, J. F.'
'Gleitzer, C.'
'Malaman, B.'
'Ijjaali, M.'
'Lecomte, C.'
_publ_section_title
;
Occurrence of a monoclinic distortion in \b-Fe~2~PO~5~
;
_journal_coden_ASTM ASBSDK
_journal_issue 3
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 428
_journal_page_last 431
_journal_paper_doi 10.1107/s0108768195014273
_journal_volume 52
_journal_year 1996
_chemical_formula_structural 'Fe2 (P O5)'
_chemical_formula_sum 'Fe2 O5 P'
_chemical_name_systematic 'Iron iron(III) phosphate(V) - \b'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 117.368(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.2956(7)
_cell_length_b 7.5605(7)
_cell_length_c 7.2512(7)
_cell_volume 355.2
_refine_ls_R_factor_all 0.052
_cod_database_code 1008736
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 4 b 0. 0.5 0. 1. 0 d
Fe2 Fe2+ 4 c 0.75 0.25 0.25 1. 0 d
O1 O2- 8 f 0.561(1) 0.756(1) -0.060(1) 1. 0 d
O2 O2- 8 f 0.293(1) 0.490(1) 0.687(1) 1. 0 d
O3 O2- 4 e 0.75 0.3675(15) 0. 1. 0 d
P1 P5+ 4 e 0.25 0.1244(6) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.500
O2- -2.000
P5+ 5.000
|
1008737.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008737
loop_
_publ_author_name
'Kulikov, L M'
'Semjonov-Kobzar, A A'
'Antonova, M M'
'Chechovsky, A A'
'Akselrud, L G'
'Skolozdra, R V'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_structural 'D0.41 Nb Se2'
_chemical_formula_sum 'D0.41 Nb Se2'
_chemical_name_systematic 'Deuterium niobium selenide (0.41/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4347(1)
_cell_length_b 3.4347(1)
_cell_length_c 12.9735(3)
_cell_volume 132.5
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'D.41 Nb Se2'
_cod_database_code 1008737
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6162(2) 1. 0 d
D1 D0 24 l -1. -1. -1. 0.0342 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
D0 0.000
|
1008738.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008738.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008738
loop_
_publ_author_name
'Kulikov, L M'
'Semjonov-Kobzar, A A'
'Antonova, M M'
'Chechovsky, A A'
'Akselrud, L G'
'Skolozdra, R V'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_analytical 'D0.41 Nb Se2'
_chemical_formula_structural 'D0.62 Nb Se2'
_chemical_formula_sum 'D0.62 Nb Se2'
_chemical_name_systematic 'Deuterium niobium selenide (0.62/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4329(6)
_cell_length_b 3.4329(6)
_cell_length_c 12.965(3)
_cell_volume 132.3
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'D.62 Nb Se2'
_cod_database_code 1008738
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6172(2) 1. 0 d
D1 D0 2 b 0. 0. 0.25 0.62(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
D0 0.000
|
1008739.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008739
loop_
_publ_author_name
'Kulikov, L M'
'Semjonov-Kobzar, A A'
'Antonova, M M'
'Chechovsky, A A'
'Akselrud, L G'
'Skolozdra, R V'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_structural 'D0.49 Nb Se2'
_chemical_formula_sum 'D0.49 Nb Se2'
_chemical_name_systematic 'Deuterium niobium selenide (0.49/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4362(1)
_cell_length_b 3.4362(1)
_cell_length_c 12.9635(4)
_cell_volume 132.6
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'D.49 Nb Se2'
_cod_database_code 1008739
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6152(2) 1. 0 d
D1 D0 24 l -1. -1. -1. 0.0408 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
D0 0.000
|
1008740.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008740
loop_
_publ_author_name
'Kulikov, L M'
'Semjonov-Kobzar, A A'
'Antonova, M M'
'Chechovsky, A A'
'Akselrud, L G'
'Skolozdra, R V'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_analytical 'D0.49 Nb Se2'
_chemical_formula_structural 'D0.51 Nb Se2'
_chemical_formula_sum 'D0.51 Nb Se2'
_chemical_name_systematic 'Deuterium niobium selenide (0.51/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4369(5)
_cell_length_b 3.4369(5)
_cell_length_c 12.958(3)
_cell_volume 132.6
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'D.51 Nb Se2'
_cod_database_code 1008740
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6171(2) 1. 0 d
D1 D0 2 b 0. 0. 0.25 0.51(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
D0 0.000
|
1008741.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008741
loop_
_publ_author_name
'Kulikov, L. M.'
'Semjonov-Kobzar, A. A.'
'Antonova, M. M.'
'Chechovsky, A. A.'
'Akselrud, L. G.'
'Skolozdra, R. V.'
'Fruchart, D.'
'Soubeyroux, J. L.'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_structural 'H0.07 Nb Se2'
_chemical_formula_sum 'H0.07 Nb Se2'
_chemical_name_systematic 'Hydrogen niobium selenide (0.07/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4461(1)
_cell_length_b 3.4461(1)
_cell_length_c 12.5810(4)
_cell_volume 129.4
_database_code_amcsd 0016622
_exptl_crystal_density_diffrn 6.438
_refine_ls_R_factor_all 0.094
_cod_original_formula_sum 'H.07 Nb Se2'
_cod_database_code 1008741
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6155(2) 1. 0 d
H1 H0 24 l -1. -1. -1. 0.0058 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
H0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016622
|
1008742.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008742
loop_
_publ_author_name
'Kulikov, L M'
'Semjonov-Kobzar, A A'
'Antonova, M M'
'Chechovsky, A A'
'Akselrud, L G'
'Skolozdra, R V'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
X-ray and neutron diffraction studies of the formation and structure of
hydrogen intercalated 2H - Nb Se2 phases
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 11
_journal_page_last 15
_journal_paper_doi 10.1016/S0925-8388(96)02427-9
_journal_volume 244
_journal_year 1996
_chemical_formula_structural 'H0.07 Nb Se2'
_chemical_formula_sum 'H0.07 Nb Se2'
_chemical_name_systematic 'Hydrogen niobium selenide (0.07/1/2)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.4471(5)
_cell_length_b 3.4471(5)
_cell_length_c 12.586(2)
_cell_volume 129.5
_refine_ls_R_factor_all 0.053
_cod_original_formula_sum 'H.07 Nb Se2'
_cod_database_code 1008742
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
Nb1 Nb4+ 2 c 0.3333 0.6667 0.25 1. 0 d
Se1 Se2- 4 f 0.3333 0.6667 0.6164(2) 1. 0 d
H1 H0 2 b 0. 0. 0.25 0.07(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.000
Se2- -2.000
H0 0.000
|
1008743.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008743
loop_
_publ_author_name
'Barbier, J'
'Levy, D'
_publ_section_title
;
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 519
_journal_page_last 528
_journal_volume 212
_journal_year 1997
_chemical_formula_structural 'Ca5 (Ge3 O11)'
_chemical_formula_sum 'Ca5 Ge3 O11'
_chemical_name_systematic 'Pentacalcium trigermanate'
_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*x-1/2*y,-z)'
_symmetry_space_group_name_H-M 'C -1'
_cell_angle_alpha 90.60(3)
_cell_angle_beta 96.49(3)
_cell_angle_gamma 90.17(3)
_cell_formula_units_Z 4
_cell_length_a 10.855(2)
_cell_length_b 8.715(2)
_cell_length_c 10.998(2)
_cell_volume 1033.7
_refine_ls_R_factor_all 0.058
_cod_database_code 1008743
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ge1 0.0072(2) -0.00048(12) 0.00139(12) 0.0097(2) -0.00033(12) 0.0074(2)
Ge2 0.00655(15) -0.00021(11) 0.00057(11) 0.00784(15) -0.00031(11) 0.00646(15)
Ge3 0.00642(15) -0.00011(11) 0.00085(11) 0.00646(15) -0.00047(11) 0.00636(14)
Ca1 0.0075(3) 0.0010(2) 0.0008(2) 0.0171(3) -0.0007(2) 0.0076(3)
Ca2 0.0111(3) -0.0019(2) -0.0021(2) 0.0082(3) 0.0004(2) 0.0119(3)
Ca3 0.0099(3) 0.0001(2) -0.0014(2) 0.0073(3) -0.0005(2) 0.0114(3)
Ca4 0.0093(3) 0.0001(2) 0.0027(2) 0.0090(3) -0.0002(2) 0.0091(3)
Ca5 0.0128(3) -0.0001(2) -0.0020(2) 0.0081(3) -0.0004(2) 0.0122(3)
O1 0.008(1) -0.0011(8) 0.0023(8) 0.0120(11) -0.0002(9) 0.0097(11)
O2 0.0119(11) -0.0022(9) 0.0014(9) 0.0087(10) -0.0033(8) 0.0098(11)
O3 0.0121(11) 0.0022(9) 0.0007(9) 0.0081(10) 0.0016(8) 0.0097(11)
O4 0.0130(12) -0.0025(9) 0.0004(9) 0.0075(10) 0.0005(9) 0.0124(11)
O5 0.0119(11) 0.0021(9) 0.0005(9) 0.0095(11) -0.0021(9) 0.0114(11)
O6 0.0104(11) 0.0005(9) 0.0027(9) 0.0146(12) 0.0012(9) 0.0086(11)
O7 0.007(1) -0.0002(9) -0.0007(8) 0.0155(12) -0.0014(9) 0.0073(10)
O8 0.0115(12) 0.0020(11) -0.0012(9) 0.028(2) -0.0008(10) 0.0068(11)
O9 0.0061(10) -0.0005(8) -0.0013(9) 0.0105(11) -0.0007(9) 0.0180(12)
O10 0.0144(12) 0.0033(10) 0.0003(10) 0.0130(12) -0.0034(9) 0.0140(12)
O11 0.0127(12) -0.0046(9) -0.0014(9) 0.0118(12) 0.0028(9) 0.0142(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 4 i 0.55915(3) -0.01243(4) 0.26830(3) 1. 0 d
Ge2 Ge4+ 4 i -0.18916(3) -0.00502(4) 0.46315(3) 1. 0 d
Ge3 Ge4+ 4 i -0.20980(3) 0.00349(4) 0.01542(3) 1. 0 d
Ca1 Ca2+ 4 i -0.01741(7) 0.01320(9) 0.24335(7) 1. 0 d
Ca2 Ca2+ 4 i 0.27611(7) 0.18322(8) 0.23325(7) 1. 0 d
Ca3 Ca2+ 4 i -0.26356(7) 0.18821(8) -0.24519(7) 1. 0 d
Ca4 Ca2+ 4 i -0.00434(6) 0.29374(8) -0.00414(6) 1. 0 d
Ca5 Ca2+ 4 i 0.50407(7) 0.17960(8) 0.49337(7) 1. 0 d
O1 O2- 4 i 0.4181(2) -0.0092(3) 0.3305(2) 1. 0 d
O2 O2- 4 i -0.1514(2) 0.1612(3) 0.1046(2) 1. 0 d
O3 O2- 4 i -0.1444(2) -0.1498(3) 0.1018(2) 1. 0 d
O4 O2- 4 i -0.1320(2) 0.1560(3) 0.3946(2) 1. 0 d
O5 O2- 4 i -0.1269(2) -0.1583(3) 0.3884(2) 1. 0 d
O6 O2- 4 i -0.1420(2) 0.0098(3) -0.1230(2) 1. 0 d
O7 O2- 4 i 0.6467(2) -0.0109(3) 0.4237(2) 1. 0 d
O8 O2- 4 i 0.1607(3) 0.0021(4) 0.3802(2) 1. 0 d
O9 O2- 4 i -0.1331(2) 0.5052(3) 0.0373(3) 1. 0 d
O10 O2- 4 i 0.5873(3) -0.1873(3) 0.2054(2) 1. 0 d
O11 O2- 4 i 0.5859(3) 0.1655(3) 0.2123(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Ca2+ 2.000
O2- -2.000
|
1008744.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008744
loop_
_publ_author_name
'Barbier, J'
'Levy, D'
_publ_section_title
;
Crystal structures of Ca5 Ge3 O11 and wollastonite-type Ga Ge O3
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 519
_journal_page_last 528
_journal_volume 212
_journal_year 1997
_chemical_formula_structural 'Ca (Ge O3)'
_chemical_formula_sum 'Ca Ge O3'
_chemical_name_systematic 'Calcium germanate'
_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 103.44(3)
_cell_angle_beta 94.42(3)
_cell_angle_gamma 90.11(3)
_cell_formula_units_Z 6
_cell_length_a 7.2686(15)
_cell_length_b 7.5262(15)
_cell_length_c 8.094(2)
_cell_volume 429.3
_refine_ls_R_factor_all 0.0686
_cod_database_code 1008744
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
Ca1 0.00734(12) 0.00019(9) 0.00115(10) 0.00726(11) 0.00169(9) 0.00721(12)
Ca2 0.00858(13) 0.00128(10) 0.00128(11) 0.00854(12) 0.00368(10) 0.01010(13)
Ca3 0.00802(12) -0.00074(9) 0.00105(10) 0.00729(11) 0.00088(9) 0.00767(12)
Ge1 0.00664(7) -0.00056(5) -0.00020(5) 0.00537(6) 0.00158(5) 0.00548(7)
Ge2 0.00662(7) 0.00062(5) -0.00022(5) 0.00562(6) 0.00124(5) 0.00562(7)
Ge3 0.00491(7) 0.00005(5) -0.00012(5) 0.00614(6) 0.00144(5) 0.00615(7)
O1 0.0059(5) .0000(4) 0.0015(4) 0.0114(5) 0.0026(4) 0.0096(5)
O2 0.0082(5) -0.0008(4) -0.0017(4) 0.0114(5) 0.0020(4) 0.0074(5)
O3 0.0069(5) -0.0005(4) -0.0015(4) 0.0126(5) -0.0001(4) 0.0088(5)
O4 0.0078(5) 0.0022(4) 0.0010(5) 0.0075(5) -0.0027(4) 0.0160(6)
O5 0.0079(5) 0.0006(4) -0.0013(4) 0.0154(6) 0.0045(4) 0.0087(5)
O6 0.0080(5) -0.0022(5) -0.0007(5) 0.0170(6) 0.0116(5) 0.0166(6)
O7 0.0246(8) -0.0003(5) 0.0001(5) 0.0106(5) 0.0005(4) 0.0060(5)
O8 0.0196(7) 0.0007(5) 0.0006(5) 0.0142(6) 0.0029(4) 0.0070(5)
O9 0.0329(10) 0.0036(6) 0.0126(8) 0.0054(5) 0.0055(5) 0.0274(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 i -0.02713(5) 0.24680(5) -0.00951(4) 1. 0 d
Ca2 Ca2+ 2 i 0.26187(5) -0.07445(5) 0.70501(5) 1. 0 d
Ca3 Ca2+ 2 i 0.25918(5) 0.42547(5) 0.70730(5) 1. 0 d
Ge1 Ge4+ 2 i 0.22422(3) 0.05457(2) 0.32260(2) 1. 0 d
Ge2 Ge4+ 2 i 0.22769(3) 0.60715(2) 0.31858(2) 1. 0 d
Ge3 Ge4+ 2 i 0.44842(3) 0.27343(2) 0.09412(2) 1. 0 d
O1 O2- 2 i 0.6849(2) 0.2701(2) 0.0949(2) 1. 0 d
O2 O2- 2 i 0.2910(2) 0.2249(2) -0.0805(2) 1. 0 d
O3 O2- 2 i 0.0303(2) 0.5282(2) 0.1887(2) 1. 0 d
O4 O2- 2 i 0.4213(2) 0.4960(2) 0.2239(2) 1. 0 d
O5 O2- 2 i 0.0276(2) 0.0691(2) 0.1928(2) 1. 0 d
O6 O2- 2 i 0.4186(2) 0.1302(2) 0.2379(2) 1. 0 d
O7 O2- 2 i 0.2242(3) 0.1383(2) 0.5361(2) 1. 0 d
O8 O2- 2 i 0.2316(2) 0.6243(2) 0.5310(2) 1. 0 d
O9 O2- 2 i 0.2661(3) -0.1783(2) 0.2782(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ge4+ 4.000
O2- -2.000
|
1008745.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008745
loop_
_publ_author_name
'Klein, S'
'Weitzel, H'
_publ_section_title
;
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
;
_journal_coden_ASTM ACACBN
_journal_name_full 'Acta Crystallographica A (24,1968-38,1982)'
_journal_page_first 587
_journal_page_last 591
_journal_paper_doi 10.1107/S0567739476001253
_journal_volume 32
_journal_year 1976
_chemical_compound_source natural
_chemical_formula_structural 'Mn (Nb0.5 Ta0.5)2 O6'
_chemical_formula_sum 'Mn Nb O6 Ta'
_chemical_name_mineral Manganotantalite
_chemical_name_systematic 'Manganese niobium tantalum oxide *'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.418(0)
_cell_length_b 5.76(0)
_cell_length_c 5.099(0)
_cell_volume 423.5
_exptl_crystal_density_meas 7.95
_refine_ls_R_factor_all 0.078
_cod_database_code 1008745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 c 0. 0.1769(6) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.1627(1) 0.3233(2) 0.7643(2) 0.5 0 d
Ta1 Ta5+ 8 d 0.1627(1) 0.3233(2) 0.7643(2) 0.5 0 d
O1 O2- 8 d 0.0993(1) 0.4019(2) 0.4422(3) 1. 0 d
O2 O2- 8 d 0.0828(1) 0.1159(2) 0.9022(3) 1. 0 d
O3 O2- 8 d 0.2562(1) 0.1266(2) 0.5913(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Nb5+ 5.000
Ta5+ 5.000
O2- -2.000
|
1008746.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008746
loop_
_publ_author_name
'Cohen-Addad, C'
'Ducros, P'
'Bertaut, E F'
_publ_section_title
;
Etude de la substitution du groupement Si O4 par (O H)4 dans les
composes Al2 Ca3 (O H)12 et Al2 Ca3 (Si O4)2.16 (O H)3.36 de type
grenat
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 220
_journal_page_last 230
_journal_paper_doi 10.1107/S0365110X67002518
_journal_volume 23
_journal_year 1967
_chemical_formula_structural 'Al2 Ca3 (Si O4)2.16 (O H)3.36'
_chemical_formula_sum 'Al2 Ca3 H3.36 O12 Si2.16'
_chemical_name_mineral Hibschite
_chemical_name_systematic
;
Aluminium calcium silicate hydroxide (2/3/2.2/3.4)
;
_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 11.94(1)
_cell_length_b 11.94(1)
_cell_length_c 11.94(1)
_cell_volume 1702.2
_cod_original_formula_sum 'H3.36 Al2 Ca3 O12 Si2.16'
_cod_database_code 1008746
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
Al1 Al3+ 16 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
Si1 Si4+ 24 d 0.375 0. 0.25 0.72 0 d
O1 O2- 96 h 0.0380(15) 0.0480(15) 0.6450(15) 1. 0 d
H1 H1+ 96 h 0.110(9) 0.060(9) 0.616(9) 0.28 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1008747.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008747
loop_
_publ_author_name
'Boudjada, A'
'Guitel, J C'
_publ_section_title
;
Ytructure cristalline d'un orthoarseniate acide de fer(III)
pentahydrate: Fe (H2 As O4)3 (H2 O)5
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1402
_journal_page_last 1405
_journal_paper_doi 10.1107/S0567740881006043
_journal_volume 37
_journal_year 1981
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'Fe (H2 As O4)3 (H2 O)5'
_chemical_formula_sum 'As3 Fe H16 O17'
_chemical_name_mineral Kaatialaite
_chemical_name_systematic
;
Iron(III) tris(dihydrogenarsenate) pentahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.8(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.25(3)
_cell_length_b 19.59999(5000)
_cell_length_c 4.72(5)
_cell_volume 1410.1
_exptl_crystal_density_meas 2.58
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'H16 As3 Fe O17'
_cod_database_code 1008747
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
As1 As5+ 4 e 0.19740(8) 0.08334(6) 0.1240(3) 1. 0 d
As2 As5+ 4 e 0.22209(8) 0.28278(7) 0.1129(3) 1. 0 d
As3 As5+ 4 e 0.42678(8) 0.16266(7) 0.1394(3) 1. 0 d
Fe1 Fe3+ 4 e 0.2802(1) 0.17815(9) 0.6309(4) 1. 0 d
O1 O2- 4 e 0.1846(5) 0.1397(4) 0.378(2) 1. 0 d
O2 O2- 4 e 0.2682(6) 0.0953(4) -0.128(2) 1. 0 d
O3 O2- 4 e 0.0932(6) 0.0738(5) -0.008(2) 1. 1 d
O4 O2- 4 e 0.2248(5) 0.0073(5) 0.269(2) 1. 1 d
O5 O2- 4 e 0.1966(5) 0.2260(4) -0.133(2) 1. 0 d
O6 O2- 4 e 0.1238(6) 0.3106(5) 0.235(2) 1. 1 d
O7 O2- 4 e 0.2866(5) 0.2622(4) 0.386 1. 0 d
O8 O2- 4 e 0.2720(7) 0.3520(5) -0.020(2) 1. 1 d
O9 O2- 4 e 0.3654(5) 0.1307(4) 0.388(2) 1. 0 d
O10 O2- 4 e 0.4857(6) 0.0974(6) 0.013(2) 1. 1 d
O11 O2- 4 e 0.3797(5) 0.2075(5) -0.115(2) 1. 0 d
O12 O2- 4 e 0.5042(6) 0.2125(5) 0.302(2) 1. 1 d
O13 O2- 4 e 0.5170(6) 0.3251(5) 0.042(2) 1. 2 d
O14 O2- 4 e 0.9222(6) 0.4867(5) 0.127(2) 1. 2 d
O15 O2- 4 e 0.9171(7) 0.0242(5) 0.382(2) 1. 2 d
O16 O2- 4 e 0.6806(6) 0.0771(5) 0.087(2) 1. 2 d
O17 O2- 4 e 0.9216(6) 0.1408(5) 0.055(2) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1008748.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008748.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008748
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 70
_journal_page_last 76
_journal_paper_doi 10.1107/S0365110X5700016X
_journal_volume 10
_journal_year 1957
_chemical_formula_structural 'D2 O'
_chemical_formula_sum 'D2 O'
_chemical_name_mineral 'Ice Ih deuterated'
_chemical_name_systematic 'Dideuterium 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 4
_cell_length_a 4.513
_cell_length_b 4.513
_cell_length_c 7.355
_cell_volume 129.7
_refine_ls_R_factor_all 0.063
_cod_database_code 1008748
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O1 2.39(22) 1.2 0. 2.39 0. 2.39(17)
D1 3.23(22) 1.62 0. 3.23 0. 2.97(28)
D2 3.30(27) 1.4 0.24(18) 2.80(26) 0.48 3.05(15)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 4 f 0.3333 0.6667 0.0629(6) 1. 2 d
D1 D1+ 4 f 0.3333 0.6667 0.1989(9) 0.5 0 d
D2 D1+ 12 k 0.4551(13) 0.9102(13) 0.0182(6) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
D1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23004
2 AMCSD 0016627
|
1008749.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008749.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008749
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
A Single-Crystal Neutron Diffraction Study of Heavy Ice
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 70
_journal_page_last 76
_journal_paper_doi 10.1107/S0365110X5700016X
_journal_volume 10
_journal_year 1957
_chemical_formula_structural 'D2 O'
_chemical_formula_sum 'D2 O'
_chemical_name_mineral 'Ice Ih deuterated'
_chemical_name_systematic 'Dideuterium 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 4
_cell_length_a 4.489
_cell_length_b 4.489
_cell_length_c 7.327
_cell_volume 127.9
_refine_ls_R_factor_all 0.069
_cod_database_code 1008749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O1 1.53(11) 0.76 0. 1.53 0. 1.48(10)
D1 2.41(13) 1.2 0. 2.41 0. 1.81(12)
D2 2.29(21) 0.92 0.24(9) 1.85(12) 0.48 2.43(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 4 f 0.3333 0.6667 0.0620(4) 1. 0 d
D1 D1+ 4 f 0.3333 0.6667 0.1980(7) 0.5 0 d
D2 D1+ 12 k 0.4545(9) 0.9090(9) 0.0172(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
D1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23004
|
1008750.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008750
loop_
_publ_author_name
'Busing, W R'
'Levy, H A'
_publ_section_title
;
A Single Crystal Neutron Diffraction Study of Diaspore, Al O
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 798
_journal_page_last 803
_journal_paper_doi 10.1107/S0365110X58002243
_journal_volume 11
_journal_year 1958
_chemical_compound_source
;
from Redondo, Uruguay, and from Chester, Pennsylvania
;
_chemical_formula_structural 'Al O (O H)'
_chemical_formula_sum 'Al H O2'
_chemical_name_mineral Diaspore
_chemical_name_systematic 'Aluminium oxide hydroxide'
_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 4.401(1)
_cell_length_b 9.421(4)
_cell_length_c 2.845(1)
_cell_volume 118.0
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H Al O2'
_cod_database_code 1008750
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Al1 0.34(10) 0.06(9) 0. 0.15(8) 0. 0.31(23)
O1 0.31(7) -0.10(2) 0. 0.37(5) 0. 0.11(11)
O2 0.28(7) 0.05(6) 0. 0.25(5) 0. 0.56(13)
H1 0.86(12) -0.03(12) 0. 1.68(12) 0. 1.63(33)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 c 0.0451(8) -0.1446(3) 0.25 1. 0 d
O1 O2- 4 c 0.7120(5) 0.1989(2) 0.25 1. 0 d
O2 O2- 4 c 0.1970(5) 0.0532(2) 0.25 1. 1 d
H1 H1+ 4 c 0.4095(9) 0.0876(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1008751.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008751
loop_
_publ_author_name
'de Rango, C'
'Tsoucaris, G'
'Zelwer, C'
_publ_section_title
;
Determination de la structure du fluorure de lanthane La F3
;
_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 64
_journal_page_last 66
_journal_volume 263
_journal_year 1966
_chemical_formula_structural 'La F3'
_chemical_formula_sum 'F3 La'
_chemical_name_mineral 'Fluocerite (La)'
_chemical_name_systematic 'Lanthanum fluoride'
_space_group_IT_number 185
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 185
_symmetry_space_group_name_Hall 'P 6c -2'
_symmetry_space_group_name_H-M 'P 63 c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.16(1)
_cell_length_b 7.16(1)
_cell_length_c 7.36(1)
_cell_volume 326.8
_refine_ls_R_factor_all 0.06
_cod_database_code 1008751
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,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
La1 La3+ 6 c 0.671(1) 0. 0.25 1. 0 d
F1 F1- 2 a 0. 0. 0.310(3) 1. 0 d
F2 F1- 4 b 0.3333 0.6667 0.210(2) 1. 0 d
F3 F1- 6 c 0.276(2) 0. 0.067(2) 1. 0 d
F4 F1- 6 c 0.372(2) 0. 0.404(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
F1- -1.000
|