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1008752.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008752
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structure of Iron(II) Molybdenum(IV) Oxide Fe2 Mo3 O8
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1265
_journal_page_last 1267
_journal_paper_doi 10.1107/S0567740882005445
_journal_volume 38
_journal_year 1982
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe2 Mo3 O8'
_chemical_formula_sum 'Fe2 Mo3 O8'
_chemical_name_mineral Kamiokite
_chemical_name_systematic 'Diiron trimolybdenum(IV) oxide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.7732(6)
_cell_length_b 5.7732(6)
_cell_length_c 10.0542(11)
_cell_volume 290.2
_exptl_crystal_density_meas 5.96
_refine_ls_R_factor_all 0.029
_cod_database_code 1008752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mo1 0.00273(10) 0.00179(10) 0.00006(7) 0.00273(10) -0.00006(7) 0.00283(10)
Fe1 0.0067(3) 0.0033(6) 0. 0.0067(3) 0. 0.0033(4)
Fe2 0.0052(3) 0.0026(3) 0. 0.0052(3) 0. 0.0024(4)
O1 0.0040(13) 0.0020(13) 0. 0.0040(13) 0. 0.0051(20)
O2 0.0053(14) 0.0026(19) 0. 0.0053(14) 0. 0.0048(19)
O3 0.0041(9) 0.002(1) -0.0005(5) 0.0041(9) 0.0005(5) 0.0063(12)
O4 0.005(1) 0.0022(11) 0.0006(6) 0.005(1) -0.0006(6) 0.0064(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
Mo1 Mo4+ 6 c 0.14605(3) -0.14605(3) 0.25 1. 0 d
Fe1 Fe2+ 2 b 0.33333 0.66667 -0.04810(14) 1. 0 d
Fe2 Fe2+ 2 b 0.33333 0.66667 0.51301(13) 1. 0 d
O1 O2- 2 a 0. 0. 0.3906(7) 1. 0 d
O2 O2- 2 b 0.33333 0.6667 0.1470(7) 1. 0 d
O3 O2- 6 c 0.4883(4) -0.4883(4) 0.3629(4) 1. 0 d
O4 O2- 6 c 0.1671(4) -0.1671(4) 0.6344(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Fe2+ 2.000
O2- -2.000
|
1008753.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008753
loop_
_publ_author_name
'Buerger, M J'
'Klein, G E'
'Donnay, G'
_publ_section_title
;
Determination of the crystal structure of nepheline
;
_journal_coden_ASTM AMMIAY
_journal_name_full 'American Mineralogist'
_journal_page_first 805
_journal_page_last 818
_journal_volume 39
_journal_year 1954
_chemical_formula_structural 'K Na3 Al4 Si4 O16'
_chemical_formula_sum 'Al4 K Na3 O16 Si4'
_chemical_name_mineral Nepheline
_chemical_name_systematic 'Potassium trisodium tetraaluminium silicate'
_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 10.01
_cell_length_b 10.01
_cell_length_c 8.405
_cell_volume 729.4
_cod_database_code 1008753
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 a 0. 0. 0. 1. 0 d
Al1 Al3+ 2 b 0.3333 0.6667 0.18 1. 0 d
Si1 Si4+ 2 b 0.3333 0.6667 0.82 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0. 1. 0 d
Na1 Na1+ 6 c 0.008 0.432 0. 1. 0 d
Al2 Al3+ 6 c 0.092 0.33 0.67 1. 0 d
Si2 Si4+ 6 c 0.092 0.33 0.33 1. 0 d
O2 O2- 6 c 0.02 0.33 0.5 1. 0 d
O3 O2- 6 c 0.18 0.5 0.75 1. 0 d
O4 O2- 6 c 0.17 0.53 0.25 1. 0 d
O5 O2- 6 c 0.23 0.28 0.25 1. 0 d
O6 O2- 6 c 0.23 0.28 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
Na1+ 1.000
|
1008754.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008754
loop_
_publ_author_name
'Buerger, M J'
'Klein, G E'
'Hamburger, G'
_publ_section_title 'The structure of nepheline'
_journal_coden_ASTM AMMIAY
_journal_name_full 'American Mineralogist'
_journal_page_first 197
_journal_page_last 197
_journal_volume 32
_journal_year 1947
_chemical_formula_structural 'K Na3 (Al4 Si4 O16)'
_chemical_formula_sum 'Al4 K Na3 O16 Si4'
_chemical_name_mineral Nepheline
_chemical_name_systematic 'Potassium trisodium tetraalumotetrasilicate'
_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 10.05
_cell_length_b 10.05
_cell_length_c 8.38
_cell_volume 733.0
_cod_database_code 1008754
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 a 0. 0. 0. 1. 0 d
Si1 Si4+ 2 b 0.3333 0.6667 0.82 1. 0 d
Al1 Al3+ 2 b 0.3333 0.6667 0.18 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0. 1. 0 d
Na1 Na1+ 6 c 0.01 0.43 0. 1. 0 d
Si2 Si4+ 6 c 0.09 0.33 0.33 1. 0 d
Al2 Al3+ 6 c 0.09 0.33 0.67 1. 0 d
O2 O2- 6 c 0.02 0.33 0.5 1. 0 d
O3 O2- 6 c 0.17 0.52 0.75 1. 0 d
O4 O2- 6 c 0.17 0.52 0.25 1. 0 d
O5 O2- 6 c 0.25 0.28 0.25 1. 0 d
O6 O2- 6 c 0.25 0.28 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
Na1+ 1.000
|
1008755.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008755.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008755
loop_
_publ_author_name
'de Rango, C'
'Tsoucaris, G'
'Zelwer, C'
'Devaux, J'
_publ_section_title
;
Comparaison de deux affinements de la structure de la cyanite
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 419
_journal_page_last 424
_journal_volume 89
_journal_year 1966
_chemical_formula_structural 'Al2 Si O5'
_chemical_formula_sum 'Al2 O5 Si'
_chemical_name_mineral Kyanite
_chemical_name_systematic 'Dialuminium silicate oxide'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.88(12)
_cell_angle_beta 101.23(12)
_cell_angle_gamma 106.10(12)
_cell_formula_units_Z 4
_cell_length_a 7.11(1)
_cell_length_b 7.83(1)
_cell_length_c 5.58(1)
_cell_volume 292.3
_exptl_crystal_density_meas 3.67
_refine_ls_R_factor_all 0.015
_cod_database_code 1008755
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
O1 O2- 2 i 0.3904(4) 0.3538(4) 0.3721(5) 1. 0 d
O2 O2- 2 i 0.3767(4) -0.1860(4) 0.3192(5) 1. 0 d
O3 O2- 2 i 0.2259(4) 0.0464(4) -0.4559(5) 1. 0 d
O4 O2- 2 i 0.2169(5) -0.4343(4) -0.4347(5) 1. 0 d
O5 O2- 2 i 0.3899(5) 0.3465(4) -0.1673(5) 1. 0 d
O6 O2- 2 i 0.3780(4) -0.1312(4) -0.1392(5) 1. 0 d
O7 O2- 2 i 0.2169(5) 0.0542(5) 0.0700(6) 1. 0 d
O8 O2- 2 i 0.2081(5) -0.4472(4) 0.0351(5) 1. 0 d
O9 O2- 2 i -0.0005(4) 0.2255(4) 0.2562(5) 1. 0 d
O10 O2- 2 i -0.0018(4) 0.2682(4) -0.2562(5) 1. 0 d
Si1 Si4+ 2 i 0.2035(2) 0.4347(2) -0.2069(2) 1. 0 d
Si2 Si4+ 2 i 0.2090(2) 0.1687(2) 0.3108(2) 1. 0 d
Al1 Al3+ 2 i 0.1739(2) -0.2041(2) 0.0424(2) 1. 0 d
Al2 Al3+ 2 i 0.2026(2) -0.1989(2) -0.4498(2) 1. 0 d
Al3 Al3+ 2 i 0.4000(2) 0.1134(2) -0.1410(2) 1. 0 d
Al4 Al3+ 2 i 0.3880(2) -0.4171(2) 0.3348(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
|
1008756.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:48:15 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008756
loop_
_publ_author_name
'Pernet, M.'
'Berthet-Colominas, C.'
'Alario-Franco, M. A.'
'Christensen, A. N.'
_publ_section_title
;
Etude par diffraction neutronique de l'oxyhydroxyde de chrome \b-CrOOH
;
_journal_coden_ASTM PSSABA
_journal_issue 1
_journal_name_full
;
Physica Status Solidi A: Applications and Materials Science
;
_journal_page_first 81
_journal_page_last 88
_journal_paper_doi 10.1002/pssa.2210430107
_journal_volume 43
_journal_year 1977
_chemical_formula_structural 'Cr O (O H)'
_chemical_formula_sum 'Cr H O2'
_chemical_name_mineral Guyanaite
_chemical_name_systematic 'Chromium oxide hydroxide - \b'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P -2 2ac'
_symmetry_space_group_name_H-M 'P 21 n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.858
_cell_length_b 4.292
_cell_length_c 2.955
_cell_volume 61.6
_refine_ls_R_factor_all 0.078
_cod_original_formula_sum 'H Cr O2'
_cod_database_code 1008756
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
1/2+x,-y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 2 a 0. 0.262(5) 0. 1. 0 d
O1 O2- 2 a 0.345(4) 0.509(2) 0. 1. 0 d
O2 O2- 2 a 0.636(4) 0.015(2) 0. 1. 0 d
H1 H1+ 2 a 0.473(4) 0.215(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
O2- -2.000
H1+ 1.000
|
1008757.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008757
loop_
_publ_author_name
'Klein, S'
'Korekawa, M'
_publ_section_title 'Die gemittelte Struktur des Labradorits'
_journal_coden_ASTM NJMMAW
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
;
_journal_page_first 66
_journal_page_last 69
_journal_volume 1976
_journal_year 1976
_chemical_compound_source 'from Labrador, Canada'
_chemical_formula_structural 'Na.48 Ca.52 Al1.52 Si2.48 O8'
_chemical_formula_sum 'Al1.52 Ca0.52 Na0.48 O8 Si2.48'
_chemical_name_mineral 'Anorhtite sodian'
_chemical_name_systematic 'Sodium calcium alumosilicate *'
_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 93.53(3)
_cell_angle_beta 116.27(5)
_cell_angle_gamma 89.77(5)
_cell_formula_units_Z 8
_cell_length_a 8.176(3)
_cell_length_b 12.841(3)
_cell_length_c 14.207(3)
_cell_volume 1334.5
_exptl_crystal_density_meas 2.7
_refine_ls_R_factor_all 0.077
_cod_original_formula_sum 'Al1.52 Ca.52 Na.48 O8 Si2.48'
_cod_database_code 1008757
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_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
Na1 0.31 -0.49 0.14 2.33 -0.95 0.83
Na2 0.31 -0.49 0.14 2.33 -0.95 0.83
Ca1 1.26 0.41 0.21 2.57 -0.78 2.24
Ca2 1.26 0.41 0.21 2.57 -0.78 2.24
Si1 0.62 0.05 0.07 0.59 0.17 0.47
Si2 0.62 0.05 0.07 0.59 0.17 0.47
Al1 0.62 0.05 0.07 0.59 0.17 0.47
Al2 0.62 0.05 0.07 0.59 0.17 0.47
Si3 0.56 0.18 0.04 0.48 -0.01 0.49
Si4 0.56 0.18 0.04 0.48 -0.01 0.49
Al3 0.56 0.18 0.04 0.48 -0.01 0.49
Al4 0.56 0.18 0.04 0.48 -0.01 0.49
Si5 0.76 0.5 0.06 0.93 0.07 0.36
Si6 0.76 0.5 0.06 0.93 0.07 0.36
Al5 0.76 0.5 0.06 0.93 0.07 0.36
Al6 0.76 0.5 0.06 0.93 0.07 0.36
Si7 0.82 -0.21 0.11 1.11 0.2 0.44
Si8 0.82 -0.21 0.11 1.11 0.2 0.44
Al7 0.82 -0.21 0.11 1.11 0.2 0.44
Al8 0.82 -0.21 0.11 1.11 0.2 0.44
O1 1.78 0.26 0.01 1.73 0.12 1.37
O2 1.78 0.26 0.01 1.73 0.12 1.37
O3 1.68 -0.01 0.19 1.72 0.18 1.03
O4 1.68 -0.01 0.19 1.72 0.18 1.03
O5 2.02 1.09 0.07 2.2 -0.4 1.55
O6 2.02 1.09 0.07 2.2 -0.4 1.55
O7 1.81 -0.2 0.58 1.93 0.33 1.54
O8 1.81 -0.2 0.58 1.93 0.33 1.54
O9 1.94 0.2 1.23 1.64 -0.19 3.12
O10 1.94 0.2 1.23 1.64 -0.19 3.12
O11 1.63 -0.07 0.69 1.45 -0.01 1.78
O12 1.63 -0.07 0.69 1.45 -0.01 1.78
O13 1.11 0.03 0.29 1.06 0.23 1.14
O14 1.11 0.03 0.29 1.06 0.23 1.14
O15 2.33 0.22 0.74 2.46 0.4 0.96
O16 2.33 0.22 0.74 2.46 0.4 0.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 i 0.2675 0.9728 0.0867 0.48 0 d
Na2 Na1+ 4 i 0.2675 0.9728 0.5867 0.48 0 d
Ca1 Ca2+ 4 i 0.2696 0.0268 0.052 0.52 0 d
Ca2 Ca2+ 4 i 0.2696 0.0268 0.552 0.52 0 d
Si1 Si4+ 4 i 0.6823 0.8797 0.1738 0.625 0 d
Si2 Si4+ 4 i 0.6823 0.8797 0.6738 0.625 0 d
Al1 Al3+ 4 i 0.6823 0.8797 0.1738 0.375 0 d
Al2 Al3+ 4 i 0.6823 0.8797 0.6738 0.375 0 d
Si3 Si4+ 4 i 0.6862 0.1095 0.1585 0.625 0 d
Si4 Si4+ 4 i 0.6862 0.1095 0.6585 0.625 0 d
Al3 Al3+ 4 i 0.6862 0.1095 0.1585 0.375 0 d
Al4 Al3+ 4 i 0.6862 0.1095 0.6585 0.375 0 d
Si5 Si4+ 4 i 0.0036 0.8177 0.1159 0.625 0 d
Si6 Si4+ 4 i 0.0036 0.8177 0.6159 0.625 0 d
Al5 Al3+ 4 i 0.0036 0.8177 0.1159 0.375 0 d
Al6 Al3+ 4 i 0.0036 0.8177 0.6159 0.375 0 d
Si7 Si4+ 4 i 0.006 0.1647 0.1069 0.625 0 d
Si8 Si4+ 4 i 0.006 0.1647 0.6069 0.625 0 d
Al7 Al3+ 4 i 0.006 0.1647 0.1069 0.375 0 d
Al8 Al3+ 4 i 0.006 0.1647 0.6069 0.375 0 d
O1 O2- 4 i 0.1884 0.867 0.2158 1. 0 d
O2 O2- 4 i 0.1884 0.867 0.7158 1. 0 d
O3 O2- 4 i 0.1987 0.1077 0.1918 1. 0 d
O4 O2- 4 i 0.1987 0.1077 0.6918 1. 0 d
O5 O2- 4 i 0.0149 0.6888 0.1085 1. 0 d
O6 O2- 4 i 0.0149 0.6888 0.6085 1. 0 d
O7 O2- 4 i 0.014 0.2919 0.139 1. 0 d
O8 O2- 4 i 0.014 0.2919 0.639 1. 0 d
O9 O2- 4 i 0.3111 0.3537 0.1232 1. 0 d
O10 O2- 4 i 0.3111 0.3537 0.6232 1. 0 d
O11 O2- 4 i 0.3121 0.6066 0.0949 1. 0 d
O12 O2- 4 i 0.3121 0.6066 0.5949 1. 0 d
O13 O2- 4 i 0.0821 0.4936 0.139 1. 0 d
O14 O2- 4 i 0.0821 0.4936 0.639 1. 0 d
O15 O2- 4 i 0.0037 0.1297 0.9896 1. 0 d
O16 O2- 4 i 0.0037 0.1297 0.4896 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
|
1008758.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008758.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008758
loop_
_publ_author_name
'Levy, H. A.'
'Lisensky, G. C.'
_publ_section_title
;Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium
tetraborate decahydrate (borax). Redetermination by neutron diffraction
Locality: synthetic Note: anisoU's from ICSD
;
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 3502
_journal_page_last 3510
_journal_paper_doi 10.1107/S0567740878011504
_journal_volume 34
_journal_year 1978
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'Na2 (S O4) (H2 O)10'
_chemical_formula_sum 'H20 Na2 O14 S'
_chemical_name_mineral Mirabilite
_chemical_name_systematic 'Sodium sulfate decahydrate'
_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 107.789(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.512(3)
_cell_length_b 10.370(3)
_cell_length_c 12.847(2)
_cell_volume 1460.3
_exptl_crystal_density_meas 1.47
_refine_ls_R_factor_all 0.087
_cod_database_code 1008758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
S1 0.025(2) .000(3) 0.007(2) 0.022(2) 0.004(2) 0.018(2)
Na1 0.036(2) -0.006(2) 0.014(2) 0.037(2) -0.003(2) 0.027(2)
Na2 0.037(2) 0.006(3) 0.009(2) 0.035(2) .000(2) 0.028(2)
O2 0.046(3) 0.005(3) 0.012(2) 0.033(3) 0.008(2) 0.030(2)
O3 0.035(2) -0.003(1) 0.002(1) 0.043(2) -0.004(2) 0.037(2)
O5 0.032(2) -0.003(2) 0.017(2) 0.058(4) -0.004(3) 0.040(3)
O7 0.062(4) 0.003(2) 0.016(3) 0.024(2) -0.003(2) 0.048(3)
O8 0.039(3) 0.001(2) 0.004(2) 0.034(3) 0.001(2) 0.039(2)
O9 0.035(3) -0.003(2) 0.009(2) 0.032(3) 0.003(2) 0.045(3)
O10 0.036(2) 0.002(2) 0.010(2) 0.052(3) .000(2) 0.038(2)
O11 0.035(2) -0.004(2) 0.009(2) 0.043(2) -0.001(2) 0.039(2)
O12 0.028(2) -0.002(2) 0.012(2) 0.038(2) -0.003(2) 0.042(2)
O13 0.027(2) 0.001(2) 0.005(2) 0.043(3) -0.001(2) 0.036(2)
O14 0.029(2) -0.003(2) 0.009(2) 0.034(3) -0.001(2) 0.035(2)
O15 0.028(2) 0.005(2) 0.009(2) 0.037(3) .000(2) 0.033(2)
O16 0.037(3) -0.005(2) 0.017(2) 0.045(3) -0.009(2) 0.042(3)
O17 0.035(3) 0.004(2) 0.017(2) 0.049(3) 0.013(2) 0.048(3)
H1 0.058(4) 0.004(3) 0.006(3) 0.040(4) 0.002(3) 0.058(4)
H2 0.053(8) -0.007(6) 0.020(6) 0.059(10) -0.003(7) 0.033(7)
H3 0.042(10) .000(9) 0.007(7) 0.054(9) 0.001(6) 0.055(8)
H5 0.044(6) 0.008(5) 0.008(6) 0.028(6) 0.004(4) 0.061(7)
H6 0.046(11) -0.008(9) 0.021(9) 0.051(9) 0.003(7) 0.071(9)
H7 0.065(9) 0.004(7) 0.018(7) 0.052(10) 0.005(7) 0.035(8)
H8 0.046(3) 0.001(3) 0.008(3) 0.071(5) .000(3) 0.039(3)
H9 0.054(4) 0.006(4) 0.018(3) 0.062(5) -0.005(3) 0.052(4)
H10 0.053(4) -0.005(3) 0.002(3) 0.058(5) -0.002(3) 0.038(3)
H11 0.054(4) -0.001(3) 0.024(3) 0.058(5) 0.005(3) 0.054(4)
H12 0.043(4) -0.004(3) 0.016(3) 0.054(5) 0.005(3) 0.054(4)
H13 0.034(3) 0.008(4) 0.008(3) 0.071(5) -0.001(4) 0.063(4)
H14 0.044(4) 0.004(3) 0.011(3) 0.047(5) -0.001(4) 0.059(4)
H15 0.030(3) -0.003(3) 0.004(3) 0.066(5) -0.003(4) 0.065(4)
H16 0.036(4) .000(3) 0.008(3) 0.053(4) -0.005(3) 0.055(3)
H17 0.052(4) -0.001(3) 0.013(3) 0.045(5) .000(3) 0.047(3)
H18 0.045(4) 0.001(3) 0.011(3) 0.044(5) -0.007(3) 0.059(4)
H19 0.028(4) 0.001(3) 0.013(3) 0.070(5) 0.001(3) 0.058(4)
H21 0.054(7) 0.004(6) 0.032(6) 0.057(9) -0.015(8) 0.058(8)
H22 0.047(10) 0.001(8) 0.011(7) 0.045(8) .000(6) 0.043(7)
H23 0.059(9) -0.005(8) 0.010(8) 0.077(12) 0.005(9) 0.040(9)
H25 0.060(7) -0.009(6) 0.026(5) 0.091(10) 0.017(7) 0.034(6)
H26 0.039(8) 0.002(7) 0.007(8) 0.061(12) 0.011(10) 0.060(11)
H27 0.027(8) -0.005(8) 0.010(7) 0.076(10) 0.007(7) 0.048(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
S1 S6+ 4 e 0.2495(6) 0.3601(5) 0.2578(4) 1. 0 d
Na1 Na1+ 4 e 0.2547(5) 0.7472(7) 0.0145(4) 1. 0 d
Na2 Na1+ 4 e 0.2457(5) 0.6126(5) 0.7604(4) 1. 0 d
O1 O2- 4 e 0.2346(16) 0.3368(22) 0.3668(13) 0.247 0 d
O2 O2- 4 e 0.2636(5) 0.2887(7) 0.3603(4) 0.753(15) 0 d
O3 O2- 4 e 0.1438(3) 0.3106(4) 0.1718(3) 1. 0 d
O4 O2- 4 e 0.3598(15) 0.2813(22) 0.2546(17) 0.247 0 d
O5 O2- 4 e 0.3576(4) 0.3443(8) 0.2238(4) 0.753 0 d
O6 O2- 4 e 0.2782(17) 0.4955(16) 0.2442(14) 0.247 0 d
O7 O2- 4 e 0.2298(7) 0.4969(5) 0.2748(5) 0.753 0 d
O8 O2- 4 e 0.1233(4) 0.4553(5) 0.6403(3) 1. 0 d
O9 O2- 4 e 0.3672(5) 0.4524(5) 0.8784(4) 1. 0 d
O10 O2- 4 e 0.1018(4) 0.3467(5) 0.9456(4) 1. 0 d
O11 O2- 4 e 0.3967(3) 0.3471(4) 0.5799(3) 1. 0 d
O12 O2- 4 e 0.1131(4) 0.6102(5) 0.8778(3) 1. 0 d
O13 O2- 4 e 0.3880(4) 0.6092(5) 0.6498(3) 1. 0 d
O14 O2- 4 e 0.1459(4) 0.7111(4) 0.1435(3) 1. 0 d
O15 O2- 4 e 0.3547(4) 0.7143(4) 0.3782(3) 1. 0 d
O16 O2- 4 e 0.1310(5) 0.5611(5) 0.4423(4) 1. 0 d
O17 O2- 4 e 0.3798(4) 0.5583(5) 0.0812(5) 1. 0 d
H1 H1+ 4 e 0.1412(7) 0.3645(9) 0.6540(5) 1. 0 d
H2 H1+ 4 e 0.1376(12) 0.4786(16) 0.5698(13) 0.5 0 d
H3 H1+ 4 e 0.0323(18) 0.4529(16) 0.6187(12) 0.5 0 d
H4 H1+ 4 e 0.3588(64) 0.1238(89) 0.3515(59) 0.247 0 d
H5 H1+ 4 e 0.3335(13) 0.1321(15) 0.3687(14) 0.753 0 d
H6 H1+ 4 e 0.4557(20) 0.4428(16) 0.8835(13) 0.5 0 d
H7 H1+ 4 e 0.3669(14) 0.4784(17) 0.9535(14) 0.5 0 d
H8 H1+ 4 e 0.1268(6) 0.3348(7) 0.0238(6) 1. 0 d
H9 H1+ 4 e 0.1495(7) 0.2920(8) 0.9153(6) 1. 0 d
H10 H1+ 4 e 0.3485(6) 0.3329(7) 0.5044(5) 1. 0 d
H11 H1+ 4 e 0.3691(6) 0.2868(8) 0.6235(6) 1. 0 d
H12 H1+ 4 e 0.1079(6) 0.5240(9) 0.9014(5) 1. 0 d
H13 H1+ 4 e 0.0300(6) 0.6402(8) 0.8509(5) 1. 0 d
H14 H1+ 4 e 0.3945(6) 0.5238(8) 0.6265(6) 1. 0 d
H15 H1+ 4 e 0.4725(6) 0.6341(8) 0.6861(5) 1. 0 d
H16 H1+ 4 e 0.0592(7) 0.7017(8) 0.1118(5) 1. 0 d
H17 H1+ 4 e 0.1707(6) 0.6326(8) 0.1801(5) 1. 0 d
H18 H1+ 4 e 0.3246(6) 0.6333(8) 0.3450(5) 1. 0 d
H19 H1+ 4 e 0.4431(6) 0.7058(8) 0.3990(5) 1. 0 d
H20 H1+ 4 e 0.1749(63) 0.4897(63) 0.4145(52) 0.247 0 d
H21 H1+ 4 e 0.1634(15) 0.5210(18) 0.3896(14) 0.753 0 d
H22 H1+ 4 e 0.0437(20) 0.5587(15) 0.4053(11) 0.5 0 d
H23 H1+ 4 e 0.1418(14) 0.5091(19) 0.5128(15) 0.5 0 d
H24 H1+ 4 e 0.3569(48) 0.5228(53) 0.1587(42) 0.247 0 d
H25 H1+ 4 e 0.3633(11) 0.4972(17) 0.1314(11) 0.753 0 d
H26 H1+ 4 e 0.3648(12) 0.5124(18) 0.0119(19) 0.5 0 d
H27 H1+ 4 e 0.4713(16) 0.5585(17) 0.1084(10) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1008759.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008759.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008759
loop_
_publ_author_name
'de Rango, C'
'Tsoucaris, G'
'Zelwer, C'
'Devaux, J'
_publ_section_title
;
Comparaison de deux affinements de la structure de la cyanite
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 419
_journal_page_last 424
_journal_volume 89
_journal_year 1966
_chemical_formula_structural 'Al2 (Si O4) O'
_chemical_formula_sum 'Al2 O5 Si'
_chemical_name_mineral Kyanite
_chemical_name_systematic 'Dialuminium silicate oxide'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.9(1)
_cell_angle_beta 101.2(1)
_cell_angle_gamma 106.1(1)
_cell_formula_units_Z 4
_cell_length_a 7.11(1)
_cell_length_b 7.83(1)
_cell_length_c 5.58(1)
_cell_volume 292.3
_exptl_crystal_density_meas 3.67
_refine_ls_R_factor_all 0.1
_cod_database_code 1008759
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
Al1 Al3+ 2 i 0.1739(2) -0.2041(2) 0.0424(2) 1. 0 d
Al2 Al3+ 2 i 0.2026(2) -0.1989(2) -0.4498(2) 1. 0 d
Al3 Al3+ 2 i 0.4000(2) 0.1134(2) -0.1410(2) 1. 0 d
Al4 Al3+ 2 i 0.3880(2) -0.4171(2) 0.3348(2) 1. 0 d
Si1 Si4+ 2 i 0.2035(2) 0.4347(2) -0.2069(2) 1. 0 d
Si2 Si4+ 2 i 0.2090(2) 0.1687(2) 0.3108(2) 1. 0 d
O1 O2- 2 i 0.3904(4) 0.3538(4) 0.3721(5) 1. 0 d
O2 O2- 2 i 0.3767(4) -0.1860(4) 0.3192(5) 1. 0 d
O3 O2- 2 i 0.2259(4) 0.0464(4) -0.4559(5) 1. 0 d
O4 O2- 2 i 0.2169(5) -0.4343(4) -0.4347(5) 1. 0 d
O5 O2- 2 i 0.3899(5) 0.3465(4) -0.1673(5) 1. 0 d
O6 O2- 2 i 0.3780(4) -0.1312(4) -0.1392(5) 1. 0 d
O7 O2- 2 i 0.2169(5) 0.0542(5) 0.0700(6) 1. 0 d
O8 O2- 2 i 0.2081(5) -0.4472(4) 0.0351(5) 1. 0 d
O9 O2- 2 i -0.0005(4) 0.2255(4) 0.2562(5) 1. 0 d
O10 O2- 2 i -0.0018(4) 0.2682(4) -0.2562(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1008760.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008760.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008760
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
Proton positions in Cu Cl2 (H2 O)2 by neutron diffraction
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 220
_journal_page_last 221
_journal_paper_doi 10.1063/1.1743258
_journal_volume 26
_journal_year 1957
_chemical_formula_structural 'Cu Cl2 (H2 O)2'
_chemical_formula_sum 'Cl2 Cu H4 O2'
_chemical_name_mineral Eriochalcite
_chemical_name_systematic 'Copper chloride dihydrate'
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ab 2ab'
_symmetry_space_group_name_H-M 'P b m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.395
_cell_length_b 8.056
_cell_length_c 3.728
_cell_volume 222.1
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'H4 Cl2 Cu O2'
_cod_database_code 1008760
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0. 0.239 0. 1. 0 d
Cl1 Cl1- 4 h 0.2402 0. 0.3804 1. 0 d
H1 H1+ 8 i 0.0822 0.3065 0.1295 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
|
1008761.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008761
loop_
_publ_author_name
'Buerger, M J'
'Klein, G E'
'Hamburger, G'
_publ_section_title 'Structure of Nepheline'
_journal_coden_ASTM BUGMAF
_journal_name_full 'Geological Society of America, Bulletin'
_journal_page_first 1182
_journal_page_last 1183
_journal_volume 57
_journal_year 1946
_chemical_formula_structural 'Na Al (Si O4)'
_chemical_formula_sum 'Al Na O4 Si'
_chemical_name_mineral Nepheline
_chemical_name_systematic 'Sodium aluminium silicate'
_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 8
_cell_length_a 10.05
_cell_length_b 10.05
_cell_length_c 8.38
_cell_volume 733.0
_cod_database_code 1008761
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0. 0. 0. 1. 0 d
Si1 Si4+ 2 b 0.3333 0.6667 0.82 1. 0 d
Al1 Al3+ 2 b 0.3333 0.6667 0.18 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0. 1. 0 d
Na2 Na1+ 6 c 0.01 0.43 0. 1. 0 d
Si2 Si4+ 6 c 0.09 0.33 0.33 1. 0 d
Al2 Al3+ 6 c 0.09 0.33 0.67 1. 0 d
O2 O2- 6 c 0.02 0.33 0.5 1. 0 d
O3 O2- 6 c 0.17 0.52 0.75 1. 0 d
O4 O2- 6 c 0.17 0.52 0.25 1. 0 d
O5 O2- 6 c 0.25 0.28 0.25 1. 0 d
O6 O2- 6 c 0.25 0.28 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
|
1008762.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:49:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008762
loop_
_publ_author_name
'Patrat, G.'
'de Bergevin, F.'
'Pernet, M.'
'Joubert, J. C.'
_publ_section_title 'Structure locale de \d-FeOOH'
_journal_coden_ASTM ASBSDK
_journal_issue 2
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 165
_journal_page_last 170
_journal_paper_doi 10.1107/s0108768183002232
_journal_volume 39
_journal_year 1983
_chemical_compound_source 'synthetic at 313-323 K'
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_mineral Feroxyhyte
_chemical_name_systematic 'Iron(III) oxide hydroxide - \d'
_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 1
_cell_length_a 2.95
_cell_length_b 2.95
_cell_length_c 4.56
_cell_volume 34.4
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1008762
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
Fe1 Fe3+ 1 a 0. 0. 0. 0.5 0 d
Fe2 Fe3+ 1 b 0. 0. 0.5 0.5 0 d
O1 O2- 2 d 0.3333 0.6667 0.246(8) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.510(14) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1008763.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:48:15 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008763
loop_
_publ_author_name
'Pernet, M.'
'Berthet-Colominas, C.'
'Alario-Franco, M. A.'
'Christensen, A. N.'
_publ_section_title
;
Etude par diffraction neutronique de l'oxyhydroxyde de chrome \b-CrOOH
;
_journal_coden_ASTM PSSABA
_journal_issue 1
_journal_name_full
;
Physica Status Solidi A: Applications and Materials Science
;
_journal_page_first 81
_journal_page_last 88
_journal_paper_doi 10.1002/pssa.2210430107
_journal_volume 43
_journal_year 1977
_chemical_formula_structural 'Cr O (O H)'
_chemical_formula_sum 'Cr H O2'
_chemical_name_mineral Guyanaite
_chemical_name_systematic 'Chromium oxide hydroxide - \b'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P -2 2ac'
_symmetry_space_group_name_H-M 'P 21 n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.858
_cell_length_b 4.292
_cell_length_c 2.955
_cell_volume 61.6
_refine_ls_R_factor_all 0.078
_cod_duplicate_entry 1008756
_cod_original_formula_sum 'H Cr O2'
_cod_database_code 1008763
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
1/2+x,-y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 2 a 0. 0.262(5) 0. 1. 0 d
O1 O2- 2 a 0.345(4) 0.509(2) 0. 1. 0 d
O2 O2- 2 a 0.636(4) 0.015(2) 0. 1. 0 d
H1 H1+ 2 a 0.473(4) 0.215(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
O2- -2.000
H1+ 1.000
|
1008764.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008764
loop_
_publ_author_name
'Collomb, A'
'Abdelkader, O'
'Wolfers, P'
'Guitel, J C'
'Samaras, D'
_publ_section_title
;
Crystal structure and magnesium location in the W-type hexagonal
ferrite: (Ba) Mg2 - W.
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 247
_journal_page_last 253
_journal_paper_doi 10.1016/0304-8853(86)90444-0
_journal_volume 58
_journal_year 1986
_chemical_formula_structural 'Ba Mg2 Fe16 O27'
_chemical_formula_sum 'Ba Fe16 Mg2 O27'
_chemical_name_systematic 'Barium magnesium iron oxide (1/2/16/27)'
_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 5.9060(7)
_cell_length_b 5.9060(7)
_cell_length_c 32.91499(700)
_cell_volume 994.3
_refine_ls_R_factor_all 0.0215
_cod_database_code 1008764
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Mg1 Mg2+ 4 f 0.3333 0.6667 -0.2447(1) 0.041(17) 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 -0.2447(1) 0.459(17) 0 d
Mg2 Mg2+ 4 f 0.3333 0.6667 -0.42589(4) 0.120(9) 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.42589(4) 0.880(9) 0 d
Mg3 Mg2+ 6 g 0.5 0. 0. 0.379(8) 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.621(8) 0 d
Mg4 Mg2+ 4 e 0. 0. 0.05573(4) 0.16(1) 0 d
Fe4 Fe3+ 4 e 0. 0. 0.05573(4) 0.84(1) 0 d
Mg5 Mg2+ 4 f 0.3333 0.6667 0.09275(4) 0.101(9) 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.09275(4) 0.899(9) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.20794(4) 1. 0 d
Fe7 Fe3+ 12 k -0.16450(8) -0.32900(8) 0.15024(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.11284(19) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.03493(18) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.32026(17) 1. 0 d
O4 O2- 6 h 0.4852(8) 0.9704(8) 0.25 1. 0 d
O5 O2- 12 k 0.5117(5) 0.0234(7) 0.11041(11) 1. 0 d
O6 O2- 12 k -0.1769(4) -0.3538(4) 0.03612(12) 1. 0 d
O7 O2- 12 k 0.1629(5) 0.3258(5) 0.17928(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mg2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008765.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008765
loop_
_publ_author_name
'Lucazeau, G'
'Barj, M'
'Soubeyroux, J L'
'Dianoux, A J'
'Delmas, C'
_publ_section_title
;
Neutron scattering annd diffraction study of Na3 Cr2 P3 O12, Na Zr2 P3
O12 and Na3 Zr Mg P3 O12
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 959
_journal_page_last 963
_journal_volume 1819
_journal_year 1986
_chemical_compound_source synthetic
_chemical_formula_structural 'Na3 Cr2 P3 O12'
_chemical_formula_sum 'Cr2 Na3 O12 P3'
_chemical_name_mineral 'Nasicon chromous high'
_chemical_name_systematic
;
Sodium chromium phosphorus oxide (3/2/3/12) - HT
;
_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 8.6548(2)
_cell_length_b 8.6548(2)
_cell_length_c 21.82179(60)
_cell_volume 1415.6
_refine_ls_R_factor_all 0.063
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008765
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Na1 14.2(2) 7.1 0. 14.2 0. 0.9(1)
Na2 2.1(4) 1. 0.05 2.0(6) 0.05 8.0(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
Cr1 Cr3+ 12 c 0. 0. 0.1474(5) 1. 0 d
P1 P5+ 18 e 0.2879(6) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1725(5) -0.0355(5) 0.1943(2) 1. 0 d
O2 O2- 36 f 0.1919(5) 0.1664(5) 0.0902(1) 1. 0 d
Na1 Na1+ 6 b 0. 0. 0. 0.73(4) 0 d
Na2 Na1+ 18 e 0.6275(10) 0. 0.25 0.73(4) 0 d
Na3 Na1+ 36 f -0.02 -0.16 -0.04 0.006 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1008766.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-13 03:51:39 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182036 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008766
loop_
_publ_author_name
'Hazemann, J.-L.'
'B\'erar, J. F.'
'Manceau, A.'
_publ_section_title
;
Rietveld studies of the aluminium-iron substitution in synthetic goethite
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 821
_journal_page_last 826
_journal_paper_doi 10.4028/www.scientific.net/MSF.79-82.821
_journal_volume 79-82
_journal_year 1991
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_mineral Goethite
_chemical_name_systematic 'Iron(III) 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 4.6188(2)
_cell_length_b 9.9528(4)
_cell_length_c 3.0236(1)
_cell_volume 139.0
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.1
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1008766
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.0466 0.8552 0.25 1. 0 d
O1 O2- 4 c 0.714 0.2006 0.25 1. 0 d
O2 O2- 4 c 0.192 0.0517 0.25 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1008767.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-13 03:51:39 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182036 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008767
loop_
_publ_author_name
'Hazemann, J.-L.'
'B\'erar, J. F.'
'Manceau, A.'
_publ_section_title
;
Rietveld studies of the aluminium-iron substitution in synthetic goethite
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 821
_journal_page_last 826
_journal_paper_doi 10.4028/www.scientific.net/MSF.79-82.821
_journal_volume 79-82
_journal_year 1991
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_mineral Goethite
_chemical_name_systematic 'Iron(III) 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 4.6158(2)
_cell_length_b 9.9545(4)
_cell_length_c 3.0233(1)
_cell_volume 138.9
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.1
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1008767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.0479 0.8542 0.75 1. 0 d
O1 O2- 4 c 0.708 0.1988 0.75 1. 0 d
O2 O2- 4 c 0.197 0.0527 0.75 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1008768.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-13 03:51:39 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182036 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008768
loop_
_publ_author_name
'Hazemann, J.-L.'
'B\'erar, J. F.'
'Manceau, A.'
_publ_section_title
;
Rietveld studies of the aluminium-iron substitution in synthetic goethite
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 821
_journal_page_last 826
_journal_paper_doi 10.4028/www.scientific.net/MSF.79-82.821
_journal_volume 79-82
_journal_year 1991
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_mineral Goethite
_chemical_name_systematic 'Iron(III) 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 4.6048(1)
_cell_length_b 9.9595
_cell_length_c 3.023
_cell_volume 138.6
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1008768
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.0477 0.8539 0.25 1. 0 d
O1 O2- 4 c 0.708 0.1996 0.25 1. 0 d
O2 O2- 4 c 0.204 0.0531 0.25 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1008769.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-13 03:51:39 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182036 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008769
loop_
_publ_author_name
'Hazemann, J.-L.'
'B\'erar, J. F.'
'Manceau, A.'
_publ_section_title
;
Rietveld studies of the aluminium-iron substitution in synthetic goethite
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 821
_journal_page_last 826
_journal_paper_doi 10.4028/www.scientific.net/MSF.79-82.821
_journal_volume 79-82
_journal_year 1991
_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 4.4031(2)
_cell_length_b 9.4252(5)
_cell_length_c 2.8452(1)
_cell_volume 118.1
_refine_ls_R_factor_all 0.09
_cod_original_formula_sum 'H Al O2'
_cod_database_code 1008769
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 c 0.045 0.8549 0.25 1. 0 d
O1 O2- 4 c 0.713 0.199 0.25 1. 0 d
O2 O2- 4 c 0.2 0.0537 0.25 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1008770.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008770
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 'Na0.6 Ba0.4 (Sn2 As2)'
_chemical_formula_sum 'As2 Ba0.4 Na0.6 Sn2'
_chemical_name_systematic
;
Sodium barium diarsenidodistannate (0.6/0.4/1)
;
_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 4.092(2)
_cell_length_b 4.092(2)
_cell_length_c 27.93399(600)
_cell_volume 405.1
_refine_ls_R_factor_all 0.042
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'As2 Ba.4 Na.6 Sn2'
_cod_database_code 1008770
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 0.0143(15) 0.0072(7) 0. 0.0143(15) 0. 0.0082(17)
Ba1 0.0143(15) 0.0072(7) 0. 0.0143(15) 0. 0.0082(17)
Sn1 0.0093(5) 0.0046(2) 0. 0.0093(5) 0. 0.0111(6)
As1 0.0103(7) 0.0052(3) 0. 0.0103(7) 0. 0.0081(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. 0.6 0 d
Ba1 Ba2+ 3 a 0. 0. 0. 0.4 0 d
Sn1 Sn2+ 6 c 0. 0. 0.2085(1) 1. 0 d
As1 As3- 6 c 0. 0. 0.4097(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Sn2+ 2.000
As3- -2.700
|
1008771.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008771
loop_
_publ_author_name
'Bordet, P'
'Le Floch, S'
'Capponi, J J'
'Chaillout, C'
'Gorius, M F'
'Marezio, M'
'Tholence, J L'
'Radaelli, P G'
_publ_section_title
;
Gold substitution in mercury cuprate superconductors
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 151
_journal_page_last 158
_journal_paper_doi 10.1016/0921-4534(96)00224-9
_journal_volume 262
_journal_year 1996
_chemical_formula_structural '(Hg0.69 Au0.17) Ba2 Ca2 Cu3 O8.30'
_chemical_formula_sum 'Au0.17 Ba2 Ca2 Cu3 Hg0.69 O8.3'
_chemical_name_systematic
;
Mercury gold barium calcium copper oxide (0.69/0.17/2/2/3/8.30)
;
_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 3.8464(2)
_cell_length_b 3.8464(2)
_cell_length_c 15.739(1)
_cell_volume 232.9
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'Au.17 Ba2 Ca2 Cu3 Hg.69 O8.3'
_cod_database_code 1008771
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 0.006(2) 0. 0. 0.006(2) 0. 0.048(4)
Au1 0.006(2) 0. 0. 0.006(2) 0. 0.048(4)
Ba1 0.015(2) 0. 0. 0.015(2) 0. 0.031(5)
O3 0.005(2) 0. 0. 0.005(2) 0. 0.056(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.69(1) 0 d
Au1 Au3+ 1 a 0. 0. 0. 0.17 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1728(5) 1. 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.3978(6) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2972(3) 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 4 i 0.5 0. 0.3004(3) 1. 0 d
O3 O2- 2 g 0. 0. 0.1204(5) 1. 0 d
O4 O2- 1 c 0.5 0.5 0. 0.30(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Au3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Cu2+ 2.236
O2- -2.000
|
1008772.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008772
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.18'
_chemical_formula_sum 'Ni O4.18 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.18)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4492(2)
_cell_length_b 5.4492(2)
_cell_length_c 12.5362(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.109
_cod_duplicate_entry 1006113
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1008772
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i .000(2) .000(2) 0.3597(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0154(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.019(2) 0.019(2) 0.1762(8) 0.585(10) 0 d
O4 O2- 4 e 0.25 0.25 0.251(5) 0.18(1) 0 d
O5 O2- 8 i -0.068(2) -0.068(2) 0.176(2) 0.415(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.360
O2- -2.000
|
1008773.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008773
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.2'
_chemical_formula_sum 'Ni O4.2 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.2)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4492(2)
_cell_length_b 5.4492(2)
_cell_length_c 12.5361(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.111
_cod_duplicate_entry 1006114
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1008773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i .000(2) .000(2) 0.3600(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0154(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.019(2) 0.019(2) 0.1749(9) 0.585(10) 0 d
O4 O2- 8 f 0.25 0.75 0.275(3) 0.10(1) 0 d
O5 O2- 8 i -0.064(2) -0.064(2) 0.176(2) 0.415(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.400
O2- -2.000
|
1008774.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008774
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.216'
_chemical_formula_sum 'Ni O4.216 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.22)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4491(2)
_cell_length_b 5.4491(2)
_cell_length_c 12.5359(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.115
_cod_duplicate_entry 1006115
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1008774
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i 0.001(2) 0.001(2) 0.3599(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0155(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.0384(7) 0.0384(7) 0.1754(4) 0.5 0 d
O4 O2- 8 i -0.0384(7) -0.0384(7) 0.1754(4) 0.5 0 d
O5 O2- 4 e 0.25 0.25 0.273(3) 0.072(7) 0 d
O6 O2- 8 f 0.25 0.75 0.273(3) 0.072(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.432
O2- -2.000
|
1008775.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008775
loop_
_publ_author_name
'Guth, H'
'Heger, G'
'Klein, S'
'Treutmann, W'
'Scheringer, C'
_publ_section_title
;
Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60,
123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 237
_journal_page_last 254
_journal_volume 153
_journal_year 1980
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'C O (N H2)2'
_chemical_formula_sum 'C H4 N2 O'
_chemical_name_mineral Urea
_chemical_name_systematic Urea
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.576
_cell_length_b 5.576
_cell_length_c 4.692
_cell_volume 145.9
_database_code_amcsd 0010831
_diffrn_ambient_temperature 100
_exptl_crystal_density_diffrn 1.367
_cod_original_formula_sum 'H4 N2 O'
_cod_database_code 1008775
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0127 0.0006 0. 0.0127 0. 0.0056
O1 0.0161 0.0015 0. 0.0161 0. 0.0052
N1 0.0244 -0.0118 0.0001 0.0244 0.0001 0.0082
H1 0.0403 -0.0192 -0.0022 0.0403 -0.0022 0.0256
H2 0.0403 -0.0132 0.0021 0.0403 0.0021 0.0153
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4+ 2 c 0. 0.5 0.329 1. 0 d
O1 O2- 2 c 0. 0.5 0.597 1. 0 d
N1 N3- 4 e 0.1455 0.6455 0.1791 1. 0 d
H1 H1+ 4 e 0.2561 0.7561 0.2855 1. 0 d
H2 H1+ 4 e 0.1429 0.6429 -0.037 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010831
|
1008776.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-08 19:42:21 +0300 (Thu, 08 Sep 2016) $
#$Revision: 186305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008776
loop_
_publ_author_name
'Worsham, J E jr.'
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
The positions of hydrogen atoms in urea by neutron diffraction
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 319
_journal_page_last 323
_journal_paper_doi 10.1107/S0365110X57000924
_journal_volume 10
_journal_year 1957
_chemical_compound_source 'synthetic by evaporation at 316 K'
_chemical_formula_structural 'C O (N H2)2'
_chemical_formula_sum 'C H4 N2 O'
_chemical_name_mineral Urea
_chemical_name_systematic Urea
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.661
_cell_length_b 5.661
_cell_length_c 4.712
_cell_volume 151.0
_exptl_crystal_density_meas 1.33
_cod_original_formula_sum 'H4 N2 O'
_cod_database_code 1008776
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
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
C1 2.35(24) 0. 0. 2.35(24) 0. 0.85(14)
O1 3.74(34) 0. 0. 3.74(34) 0. 0.80(12)
N1 4.86(20) 0. -0.07(12) 4.86(20) -0.07(12) 1.39(9)
H1 6.33(64) 0. -0.34(46) 6.33(64) -0.34(46) 3.54(43)
H2 6.72(53) 0. -0.23(35) 6.72(53) -0.23(35) 1.82(18)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4+ 2 c 0. 0.5 0.333(1) 1. 0 d
O1 O2- 2 c 0. 0.5 0.5968(11) 1. 0 d
N1 N3- 4 e 0.1439(9) 0.6439(9) 0.1832(5) 1. 0 d
H1 H1+ 4 e 0.2522(26) 0.7522(26) 0.2839(21) 1. 0 d
H2 H1+ 4 e 0.1365(19) 0.6365(19) 0.9724(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008777.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008777.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008777
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 COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2944
_journal_page_last 2946
_journal_volume 244
_journal_year 1957
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe2 O3 (Ca O)2'
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_name_mineral Srebrodolskite
_chemical_name_systematic 'Iron(III) 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 5.64
_cell_length_b 14.68
_cell_length_c 5.39
_cell_volume 446.3
_cod_database_code 1008777
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. 1. 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 1. 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 -0.143 0.25 0.63 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008778.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008778
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
'Sagnieres, A'
_publ_section_title
;
La structure du ferrite dicalcique et de la brownmillerite, aussi bien
que 'Errata'.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 658
_journal_page_last 658
_journal_volume 246
_journal_year 1958
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe2 Ca2 O5'
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_name_mineral Srebrodolskite
_chemical_name_systematic 'Diiron(III) dicalcium 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 5.64
_cell_length_b 14.68
_cell_length_c 5.39
_cell_volume 446.3
_exptl_crystal_density_meas 4.04
_cod_database_code 1008778
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. 1. 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 1. 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 -0.143 0.25 0.63 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008779.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008779
loop_
_publ_author_name
'Milligan, W O'
'Vernon, L W'
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
Neutron diffraction studies on scandium orthovanadate and scandium oxide
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 535
_journal_page_last 537
_journal_paper_doi 10.1021/j150506a012
_journal_volume 57
_journal_year 1953
_chemical_formula_structural 'Sc (V O4)'
_chemical_formula_sum 'O4 Sc V'
_chemical_name_systematic 'Scandium vanadate'
_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 6.78
_cell_length_b 6.78
_cell_length_c 6.12
_cell_volume 281.3
_exptl_crystal_density_meas 3.6
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008779
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
Sc1 Sc3+ 4 a 0. 0. 0. 1. 0 d
V1 V5+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.197(3) 0.32(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sc3+ 3.000
V5+ 5.000
O2- -2.000
|
1008780.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008780
loop_
_publ_author_name
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Neutron diffraction study of calcium hydroxide
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 563
_journal_page_last 568
_journal_volume 26
_journal_year 1957
_chemical_compound_source 'synthetic by slow precipitation'
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_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 1
_cell_length_a 3.5862(6)
_cell_length_b 3.5862(6)
_cell_length_c 4.8801(17)
_cell_volume 54.4
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1008780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Ca1 0.30(4) 0.15(2) 0. 0.30(4) 0. 0.62(5)
O1 0.39(3) 0.20(2) 0. 0.39(3) 0. 0.52(3)
H1 3.31(8) 1.66(4) 0. 3.31(8) 0. 0.82(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 d 0.3333 0.6667 0.2346(2) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.4280(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1000045
|
1008781.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008781
loop_
_publ_author_name
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Neutron diffraction study of calcium hydroxide
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 563
_journal_page_last 568
_journal_volume 26
_journal_year 1957
_chemical_compound_source 'synthetic by slow precipitation'
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_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 1
_cell_length_a 3.5918(3)
_cell_length_b 3.5918(3)
_cell_length_c 4.9063(7)
_cell_volume 54.8
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1008781
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Ca1 0.70(7) 0.35(4) 0. 0.70(7) 0. 1.25(9)
O1 0.73(5) 0.37(3) 0. 0.73(5) 0. 0.93(5)
H1 4.23(14) 2.12(7) 0. 4.23(14) 0. 1.34(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
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 d 0.3333 0.6667 0.2341(3) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.4248(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1008782.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008782
loop_
_publ_author_name
'Brec, R'
'Ouvrard, G'
'Freour, R'
'Rouxel, J'
'Soubeyroux, J L'
_publ_section_title
;
Neutron and x-ray diffraction study of layered P0.2 V S2
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 689
_journal_page_last 696
_journal_paper_doi 10.1016/0025-5408(83)90095-8
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'P.2 V S2'
_chemical_formula_sum 'P0.2 S2 V'
_chemical_name_systematic 'Phosphorus vanadium sulfide (.2/1/2)'
_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 1
_cell_length_a 3.270(1)
_cell_length_b 3.270(1)
_cell_length_c 5.956(3)
_cell_volume 55.2
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'P.2 S2 V'
_cod_database_code 1008782
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
V1 V0 1 a 0. 0. 0. 1. 0 d
S1 S0 2 d 0.3333 0.6667 0.7501(1) 1. 0 d
P1 P0 2 c 0. 0. 0.2754(5) 0.1 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V0 0.000
S0 0.000
P0 0.000
|
1008783.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008783
loop_
_publ_author_name
'Brec, R'
'Ouvrard, G'
'Freour, R'
'Rouxel, J'
'Soubeyroux, J L'
_publ_section_title
;
Neutron and x-ray diffraction study of layered P0.2 V S2
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 689
_journal_page_last 696
_journal_paper_doi 10.1016/0025-5408(83)90095-8
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'P.17 V S2'
_chemical_formula_sum 'P0.17 S2 V'
_chemical_name_systematic 'Phosphorus vanadium sulfide (.2/1/2)'
_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 1
_cell_length_a 3.268(1)
_cell_length_b 3.268(1)
_cell_length_c 5.939(1)
_cell_volume 54.9
_refine_ls_R_factor_all 0.086
_cod_original_formula_sum 'P.17 S2 V'
_cod_database_code 1008783
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
V1 V0 1 a 0. 0. 0. 1. 0 d
S1 S0 2 d 0.3333 0.6667 0.767(1) 1. 0 d
P1 P0 2 c 0. 0. 0.269(7) 0.085(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V0 0.000
S0 0.000
P0 0.000
|
1008784.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008784
loop_
_publ_author_name
'Brec, R'
'Ouvrard, G'
'Freour, R'
'Rouxel, J'
'Soubeyroux, J L'
_publ_section_title
;
Neutron and x-ray diffraction study of layered P0.2 V S2
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 689
_journal_page_last 696
_journal_paper_doi 10.1016/0025-5408(83)90095-8
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'P.17 V S2'
_chemical_formula_sum 'P0.17 S2 V'
_chemical_name_systematic 'Phosphorus vanadium sulfide (.2/1/2)'
_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 1
_cell_length_a 3.268(1)
_cell_length_b 3.268(1)
_cell_length_c 5.936(1)
_cell_volume 54.9
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'P.17 S2 V'
_cod_database_code 1008784
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
V1 V0 1 a 0. 0. 0. 1. 0 d
S1 S0 2 d 0.3333 0.6667 0.767(1) 1. 0 d
P1 P0 2 c 0. 0. 0.270(5) 0.085(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V0 0.000
S0 0.000
P0 0.000
|
1008785.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008785
loop_
_publ_author_name
'Guth, H'
'Heger, G'
'Klein, S'
'Treutmann, W'
'Scheringer, C'
_publ_section_title
;
Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60,
123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 237
_journal_page_last 254
_journal_volume 153
_journal_year 1980
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'C O (N H2)2'
_chemical_formula_sum 'C H4 N2 O'
_chemical_name_common Urea
_chemical_name_mineral Urea
_chemical_name_systematic Urea
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.645(3)
_cell_length_b 5.645(3)
_cell_length_c 4.704(3)
_cell_volume 149.9
_database_code_amcsd 0010832
_diffrn_ambient_temperature 293
_exptl_crystal_density_diffrn 1.331
_exptl_crystal_density_meas 1.33
_refine_ls_R_factor_all 0.043
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'H4 N2 O'
to 'C H4 N2 O'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'C H4 N2 O'
_cod_database_code 1008785
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0353(6) 0.0006(9) 0. 0.0353(6) 0. 0.0155(5)
O1 0.0506(9) 0.0038(18) 0. 0.0506(9) 0. 0.0160(6)
N1 0.0692(6) -0.0353(7) -0.0003(3) 0.0692(6) -0.0003(3) 0.0251(4)
H1 0.0838(17) -0.0429(2) -0.0071(10) 0.0838(17) -0.0071(10) 0.0478(20)
H2 0.0853(14) -0.0292(25) 0.0041(9) 0.0853(14) 0.0041(9) 0.0267(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
C1 C4+ 2 c 0. 0.5 0.3328(3) 1. 0 d
O1 O2- 2 c 0. 0.5 0.5976(4) 1. 0 d
N1 N3- 4 e 0.1418(2) 0.6418(2) 0.1830(2) 1. 0 d
H1 H1+ 4 e 0.2527(4) 0.7527(4) 0.2839(8) 1. 0 d
H2 H1+ 4 e 0.1389(5) 0.6389(5) -0.0306(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010832
|
1008786.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008786
loop_
_publ_author_name
'Guth, H'
'Heger, G'
'Klein, S'
'Treutmann, W'
'Scheringer, C'
_publ_section_title
;
Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60,
123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 237
_journal_page_last 254
_journal_volume 153
_journal_year 1980
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'C O (N H2)2'
_chemical_formula_sum 'C H4 N2 O'
_chemical_name_common Urea
_chemical_name_mineral Urea
_chemical_name_systematic Urea
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.578(5)
_cell_length_b 5.578(5)
_cell_length_c 4.695(5)
_cell_volume 146.1
_database_code_amcsd 0010833
_diffrn_ambient_temperature 123
_exptl_crystal_density_diffrn 1.365
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H4 N2 O'
_cod_database_code 1008786
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0174(4) 0.0008(5) 0. 0.0174(4) 0. 0.0116(4)
O1 0.0220(5) 0.0020(8) 0. 0.0220(5) 0. 0.0119(5)
N1 0.0333(3) -0.0161(3) 0.0002(2) 0.0333(3) 0.0002(2) 0.0149(3)
H1 0.0484(12) -0.0231(14) -0.0027(7) 0.0484(12) -0.0027(7) 0.0308(12)
H2 0.0485(10) -0.0159(14) 0.0025(5) 0.0485(10) 0.0025(5) 0.0184(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
C1 C4+ 2 c 0. 0.5 0.3290(3) 1. 0 d
O1 O2- 2 c 0. 0.5 0.5970(3) 1. 0 d
N1 N3- 4 e 0.1445(1) 0.6445(1) 0.1791(2) 1. 0 d
H1 H1+ 4 e 0.2561(4) 0.7561(4) 0.2855(6) 1. 0 d
H2 H1+ 4 e 0.1429(4) 0.6429(4) -0.0370(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010833
|
1008787.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008787
loop_
_publ_author_name
'Guth, H'
'Heger, G'
'Klein, S'
'Treutmann, W'
'Scheringer, C'
_publ_section_title
;
Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60,
123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 237
_journal_page_last 254
_journal_volume 153
_journal_year 1980
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'C O (N H2)2'
_chemical_formula_sum 'C H4 N2 O'
_chemical_name_common Urea
_chemical_name_mineral Urea
_chemical_name_systematic Urea
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.572(8)
_cell_length_b 5.572(8)
_cell_length_c 4.686(8)
_cell_volume 145.5
_database_code_amcsd 0010834
_diffrn_ambient_temperature 60
_exptl_crystal_density_diffrn 1.371
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H4 N2 O'
_cod_database_code 1008787
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0084(7) 0.0002(9) 0. 0.0084(7) 0. 0.0080(11)
O1 0.0114(9) -0.0001(11) 0. 0.0114(9) 0. 0.0087(13)
N1 0.0156(5) -0.0060(5) 0.0002(4) 0.0156(5) 0.0002(4) 0.0121(1)
H1 0.0307(17) -0.0118(21) -0.0007(13) 0.0307(17) -0.0007(13) 0.0233(22)
H2 0.0326(16) -0.0086(24) 0.0021(12) 0.0326(16) 0.0021(12) 0.0184(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4+ 2 c 0. 0.5 0.3265(6) 1. 0 d
O1 O2- 2 c 0. 0.5 0.5949(7) 1. 0 d
N1 N3- 4 e 0.1455(2) 0.6455(2) 0.1770(3) 1. 0 d
H1 H1+ 4 e 0.2571(7) 0.7571(7) 0.2808(1) 1. 0 d
H2 H1+ 4 e 0.1433(8) 0.6433(8) -0.0411(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010834
|
1008788.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008788
loop_
_publ_author_name
'Meyer, G'
'Gros, Y'
'Bochu, B'
'Collomb, A'
'Chenavas, J'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Synthesis, crystal structure, and Moessbauer study of a series of
perovskite-like compounds (A Cu3) (M, Fe)4 O12
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 581
_journal_page_last 586
_journal_paper_doi 10.1002/pssa.2210480239
_journal_volume 48
_journal_year 1978
_chemical_compound_source synthetic
_chemical_formula_structural 'Nd Cu3 (Ti3 Fe) O12'
_chemical_formula_sum 'Cu3 Fe Nd O12 Ti3'
_chemical_name_mineral 'Perovskite group'
_chemical_name_systematic
;
Neodymium tricopper trititanium iron(III) oxide
;
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.436
_cell_length_b 7.436
_cell_length_c 7.436
_cell_volume 411.2
_refine_ls_R_factor_all 0.07
_cod_database_code 1008788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Ti1 Ti4+ 8 c 0.25 0.25 0.25 0.75 0 d
Fe1 Fe3+ 8 c 0.25 0.25 0.25 0.25 0 d
O1 O2- 24 g 0.3017(5) 0.1778(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu2+ 2.000
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1008789.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008789
loop_
_publ_author_name
'Dance, J M'
'Soubeyroux, J L'
'Kerkouri, N'
'Tressaud, A'
_publ_section_title
;
Chimie de solide - structure magnetique de la phase Rb0.5 Cs0.5 Co F3
de type perovskite hexagonale 6H
;
_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 279
_journal_page_last 293
_journal_volume 293
_journal_year 1981
_chemical_compound_source synthetic
_chemical_formula_structural 'Rb.5 Cs.5 Co F3'
_chemical_formula_sum 'Co Cs0.5 F3 Rb0.5'
_chemical_name_mineral 'Perovskite group'
_chemical_name_systematic
;
Rubidium caesium cobalt fluoride (0.5/0.5/1/3) - LT
;
_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 6
_cell_length_a 5.984(2)
_cell_length_b 5.984(2)
_cell_length_c 14.559(8)
_cell_volume 451.5
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Co Cs.5 F3 Rb.5'
_cod_database_code 1008789
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
Rb1 Rb1+ 2 b 0. 0. 0.25 0.5 0 d
Cs1 Cs1+ 2 b 0. 0. 0.25 0.5 0 d
Rb2 Rb1+ 4 f 0.3333 0.6667 0.0891(5) 0.5 0 d
Cs2 Cs1+ 4 f 0.3333 0.6667 0.0891(5) 0.5 0 d
Co1 Co2+ 2 a 0. 0. 0. 1. 0 d
Co2 Co2+ 4 f 0.3333 0.6667 0.8551(10) 1. 0 d
F1 F1- 6 h 0.5144 0.0288 0.25 1. 0 d
F2 F1- 12 k 0.8362 0.6724 0.0765 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cs1+ 1.000
Co2+ 2.000
F1- -1.000
|
1008790.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008790
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_compound_source
;
synthetic from oxides, quenched from above 1423K
;
_chemical_formula_structural '(Zr.5 Ti.5) O2'
_chemical_formula_sum 'O2 Ti0.5 Zr0.5'
_chemical_name_mineral Srilankite
_chemical_name_systematic 'Zirconium titanium oxide (0.5/0.5/2) - HT'
_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 4.8042(2)
_cell_length_b 5.4825(3)
_cell_length_c 5.0313(2)
_cell_volume 132.5
_exptl_crystal_density_meas 5.06
_exptl_crystal_thermal_history 'quenched from above 1423K'
_refine_ls_R_factor_all 0.0779
_cod_original_formula_sum 'O2 Ti.5 Zr.5'
_cod_database_code 1008790
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. 0.265(1) 0.25 0.5 0 d
Ti1 Ti4+ 4 c 0. 0.265 0.25 0.5 0 d
O1 O2- 8 d 0.2704(4) 0.1004(3) 0.0700(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Ti4+ 4.000
O2- -2.000
|
1008791.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008791
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Sulpice, A'
'Capponi, J J'
_publ_section_title
;
Evolution of structure and superconductivity of Li(1-x) Ti2 O4 single
crystals without Ti cation disorder
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 747
_journal_page_last 748
_journal_volume 235
_journal_year 1994
_chemical_compound_source synthetic
_chemical_formula_structural 'Li1.03 Ti2 O4'
_chemical_formula_sum 'Li1.03 O4 Ti2'
_chemical_name_common 'Spinel (Li, Ti)'
_chemical_name_systematic 'Lithium titanium oxide (1.03/2/4)'
_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 8
_cell_length_a 8.4210(7)
_cell_length_b 8.4210(7)
_cell_length_c 8.4210(7)
_cell_volume 597.2
_exptl_crystal_density_meas 3.7
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008791
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Li1 0.0084(9) 0. 0. 0.0084(9) 0. 0.0084(9)
Ti1 0.00449(6) -0.00069(3) -0.00069(3) 0.00449(6) -0.00069(3) 0.00449(6)
O1 0.0050(1) -0.0004(1) -0.0004(1) 0.0050(1) -0.0004(1) 0.0050(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0.125 0.125 0.125 1.03(3) 0 d
Ti1 Ti3+ 16 d 0.5 0.5 0.5 1. 0 d
O1 O2- 32 e 0.26294(6) 0.26294(6) 0.26294(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti3+ 3.485
O2- -2.000
|
1008792.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008792
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Sulpice, A'
'Capponi, J J'
_publ_section_title
;
Evolution of structure and superconductivity of Li(1-x) Ti2 O4 single
crystals without Ti cation disorder
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 747
_journal_page_last 748
_journal_volume 235
_journal_year 1994
_chemical_compound_source synthetic
_chemical_formula_structural 'Li0.89 Ti2 O4'
_chemical_formula_sum 'Li0.89 O4 Ti2'
_chemical_name_common 'Spinel (Li, Ti)'
_chemical_name_systematic 'Lithium titanium oxide (0.89/2/4)'
_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 8
_cell_length_a 8.4160(6)
_cell_length_b 8.4160(6)
_cell_length_c 8.4160(6)
_cell_volume 596.1
_refine_ls_R_factor_all 0.013
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Li.89 O4 Ti2'
_cod_database_code 1008792
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Li1 0.0099(7) 0. 0. 0.0099(7) 0. 0.0099(7)
Ti1 0.00520(9) -0.00069(2) -0.00069(2) 0.00520(9) -0.00069(2) 0.00520(9)
O1 0.00525(7) -0.00032(7) -0.00032(7) 0.00525(7) -0.00032(7) 0.00525(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
Li1 Li1+ 8 a 0.125 0.125 0.125 0.89(2) 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 1. 0 d
O1 O2- 32 e 0.26303(4) 0.26303(4) 0.26303(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti4+ 3.555
O2- -2.000
|
1008793.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008793.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008793
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Sulpice, A'
'Capponi, J J'
_publ_section_title
;
Evolution of structure and superconductivity of Li(1-x) Ti2 O4 single
crystals without Ti cation disorder
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 747
_journal_page_last 748
_journal_volume 235
_journal_year 1994
_chemical_compound_source synthetic
_chemical_formula_structural 'Li0.75 Ti2 O4'
_chemical_formula_sum 'Li0.75 O4 Ti2'
_chemical_name_common 'Spinel (Li, Ti)'
_chemical_name_systematic 'Lithium titanium oxide (0.75/2/4)'
_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 8
_cell_length_a 8.4030(6)
_cell_length_b 8.4030(6)
_cell_length_c 8.4030(6)
_cell_volume 593.3
_refine_ls_R_factor_all 0.011
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Li.75 O4 Ti2'
_cod_database_code 1008793
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Li1 0.081(8) 0. 0. 0.081(8) 0. 0.081(8)
Ti1 0.00609(4) -0.00071(3) -0.00071(3) 0.00609(4) -0.00071(3) 0.00609(4)
O1 0.00585(9) -0.00023(9) -0.00023(9) 0.00585(9) -0.00023(9) 0.00585(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
Li1 Li1+ 8 a 0.125 0.125 0.125 0.75(2) 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 1. 0 d
O1 O2- 32 e 0.26315(5) 0.26315(5) 0.26315(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti4+ 3.625
O2- -2.000
|
1008794.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008794
loop_
_publ_author_name
'Rodriguez, V'
'Couzi, M'
'Tressaud, A'
'Grannec, J'
'Chaminade, J P'
'Soubeyroux, J L'
_publ_section_title
;
Structural phase transition in the ordered fluorides M(II) Zr F6 (M(II)
= Co, Zn) : I.Structural study
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 7373
_journal_page_last 7386
_journal_paper_doi 10.1088/0953-8984/2/36/001
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Co (Zr F6)'
_chemical_formula_sum 'Co F6 Zr'
_chemical_name_systematic 'Cobalt hexafluorozirconate - LT'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.466(1)
_cell_length_b 5.466(1)
_cell_length_c 13.982(2)
_cell_volume 361.8
_refine_ls_R_factor_all 0.032
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008794
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
Co1 Co2+ 3 a 0. 0. 0. 1. 0 d
Zr1 Zr4+ 3 b 0. 0. 0.5 1. 0 d
F1 F1- 18 f 0.084(1) 0.333(1) 0.084(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1008795.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008795
loop_
_publ_author_name
'Rodriguez, V'
'Couzi, M'
'Tressaud, A'
'Grannec, J'
'Chaminade, J P'
'Soubeyroux, J L'
_publ_section_title
;
Structural phase transition in the ordered fluorides M(II) Zr F6 (M(II)
= Co, Zn) : I.Structural study
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 7373
_journal_page_last 7386
_journal_paper_doi 10.1088/0953-8984/2/36/001
_journal_volume 2
_journal_year 1990
_chemical_formula_structural 'Co (Zr F6)'
_chemical_formula_sum 'Co F6 Zr'
_chemical_name_systematic 'Cobalt hexafluorozirconate - HT'
_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 7.989(1)
_cell_length_b 7.989(1)
_cell_length_c 7.989(1)
_cell_volume 509.9
_refine_ls_R_factor_all 0.077
_cod_database_code 1008795
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_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
F1 1.1(3) 0. 0. 3.5(2) 0. 3.5(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
Co1 Co2+ 4 a 0. 0. 0. 1. 0 d
Zr1 Zr4+ 4 b 0.5 0.5 0.5 1. 0 d
F1 F1- 24 e 0.252(1) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Zr4+ 4.000
F1- -1.000
|
1008796.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008796
loop_
_publ_author_name
'Lambert-Andron, B'
'Chaudouet, P'
'Madar, R'
'Fruchart, R'
_publ_section_title
;
Determination de la structure cristallographique de la phase de type G
Ni16 Mn6 As7
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first K133
_journal_page_last K136
_journal_paper_doi 10.1002/pssa.2210820237
_journal_volume 82
_journal_year 1984
_chemical_formula_structural 'Ni16 Mn6 As7'
_chemical_formula_sum 'As7 Mn6 Ni16'
_chemical_name_systematic 'Nickel manganese arsenide (16/6/7)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.4000(5)
_cell_length_b 11.4000(5)
_cell_length_c 11.4000(5)
_cell_volume 1481.5
_refine_ls_R_factor_all 0.027
_cod_database_code 1008796
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
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1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As0 4 b 0.5 0.5 0.5 1. 0 d
As2 As0 24 d 0. 0.25 0.25 1. 0 d
Mn1 Mn0 24 e 0.1949(2) 0. 0. 1. 0 d
Ni1 Ni0 32 f 0.1649(2) 0.1649(2) 0.1649(2) 1. 0 d
Ni2 Ni0 32 f 0.3820(2) 0.3820(2) 0.3820(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As0 0.000
Mn0 0.000
Ni0 0.000
|
1008797.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008797
loop_
_publ_author_name
'Artigas, M'
'Fruchart, R'
'Bacmann, M'
'Fruchart, D'
'Wolfers, P'
_publ_section_title
;
Synthesis and stuctural characterisation of a new allotropic type of Fe
Rh P
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 991
_journal_page_last 1010
_journal_volume 34
_journal_year 1997
_chemical_formula_analytical 'Fe Rh P'
_chemical_formula_structural 'Fe0.977 Rh1.023 P'
_chemical_formula_sum 'Fe0.977 P Rh1.023'
_chemical_name_systematic 'Iron rhodium phosphide (0.98/1.02/1)'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 11.882(2)
_cell_length_b 11.882(2)
_cell_length_c 3.599(1)
_cell_volume 440.0
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Fe.977 P Rh1.023'
_cod_database_code 1008797
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rh1 Rh0 3 f 0.3260(1) 0. 0. 1. 0 d
Rh2 Rh0 3 f 0.7963(1) 0. 0. 0.46(2) 0 d
Fe1 Fe0 3 f 0.7963(1) 0. 0. 0.54(2) 0 d
Rh3 Rh0 6 k 0.1669(1) 0.5411(1) 0.5 0.59(1) 0 d
Fe3 Fe0 6 k 0.1669(1) 0.5411(1) 0.5 0.41(1) 0 d
Rh4 Rh0 3 g 0.1369(1) 0. 0.5 1. 0 d
Rh5 Rh0 3 g 0.6314(1) 0. 0.5 0.09(2) 0 d
Fe4 Fe0 3 g 0.6314(1) 0. 0.5 0.91(2) 0 d
Rh6 Rh0 6 j 0.1792(1) 0.7194(1) 0. 0.18(1) 0 d
Fe6 Fe0 6 j 0.1792(1) 0.7194(1) 0. 0.82(1) 0 d
P1 P0 1 a 0. 0. 0. 1. 0 d
P2 P0 3 f 0.5164(2) 0. 0. 1. 0 d
P3 P0 6 k 0.3435(2) 0.1665(2) 0.5 1. 0 d
P4 P0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh0 0.000
Fe0 0.000
P0 0.000
|
1008798.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008798
loop_
_publ_author_name
'Apostolov, A'
'Bezdushnyi, R'
'Stanev, N'
'Damianova, R'
'Fruchart, D'
'Isnard, O'
'Soubeyroux, J L'
_publ_section_title
;
Neutron diffraction study of Ho Fe11 Ti Dx deuterides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 318
_journal_page_last 321
_journal_volume 253
_journal_year 1997
_chemical_formula_structural 'Ho Fe11.28 Ti0.72 D0.7'
_chemical_formula_sum 'D0.7 Fe11.28 Ho Ti0.72'
_chemical_name_systematic
;
Holmium iron titanium deuteride (1/11.28/0.72/0.7)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.5
_cell_length_b 8.5
_cell_length_c 4.777
_cell_volume 345.1
_cod_original_formula_sum 'D.7 Fe11.28 Ho Ti.72'
_cod_database_code 1008798
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
Ho1 Ho0 2 a 0. 0. 0. 1. 0 d
D1 D0 2 b 0. 0. 0.5 0.7 0 d
Fe1 Fe0 8 i 0.3506 0. 0. 0.82 0 d
Ti1 Ti0 8 i 0.3506 0. 0. 0.18 0 d
Fe2 Fe0 8 j 0.2759 0.5 0. 1. 0 d
Fe3 Fe0 8 f 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
D0 0.000
Fe0 0.000
Ti0 0.000
|
1008799.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008799
loop_
_publ_author_name
'Bououdina, M'
'Soubeyroux, J L'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Structural studies of Laves phases Zr (Cr1-x Nix)2 with 0 < x < 0.4 and
their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 82
_journal_page_last 90
_journal_paper_doi 10.1016/S0925-8388(97)00028-5
_journal_volume 257
_journal_year 1997
_chemical_formula_structural 'Zr (Cr0.897 Ni0.103)2 D3.38'
_chemical_formula_sum 'Cr1.794 D3.38 Ni0.206 Zr'
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.79/0.21/3.38)
;
_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 5.368(1)
_cell_length_b 5.368(1)
_cell_length_c 8.797(3)
_cell_volume 219.5
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'D3.38 Cr1.794 Ni.206 Zr'
_cod_database_code 1008799
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 0.4364(7) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.822 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.178 0 d
Cr2 Cr0 6 h 0.835(2) 0.670(4) 0.25 0.922 0 d
Ni2 Ni0 6 h 0.835(2) 0.670(4) 0.25 0.078 0 d
D1 D0 24 l 0.045 0.333 0.557 0.265(5) 0 d
D2 D0 12 k 0.461 0.922 0.626 0.284(9) 0 d
D3 D0 6 h 0.459 0.918 0.25 0.462(14) 0 d
D4 D0 6 h 0.198 0.396 0.25 0.162(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
D0 0.000
|
1008800.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008800
loop_
_publ_author_name
'Bououdina, M'
'Soubeyroux, J L'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Structural studies of Laves phases Zr (Cr1-x Nix)2 with 0 < x < 0.4 and
their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 82
_journal_page_last 90
_journal_paper_doi 10.1016/S0925-8388(97)00028-5
_journal_volume 257
_journal_year 1997
_chemical_formula_structural 'Zr (Cr0.727 Ni0.273)2 D3.384'
_chemical_formula_sum 'Cr1.454 D3.384 Ni0.546 Zr'
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.455/0.545/3.384)
;
_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(1)
_cell_length_b 5.343(1)
_cell_length_c 8.747(3)
_cell_volume 216.3
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'D3.384 Cr1.454 Ni.546 Zr'
_cod_database_code 1008800
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 0.4357(9) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.72 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.28 0 d
Cr2 Cr0 6 h 0.847(3) 0.694(6) 0.25 0.73 0 d
Ni2 Ni0 6 h 0.847(3) 0.694(6) 0.25 0.27 0 d
D1 D0 24 l 0.045 0.333 0.557 0.253(6) 0 d
D2 D0 12 k 0.461 0.922 0.626 0.318(9) 0 d
D3 D0 6 h 0.459 0.918 0.25 0.564(14) 0 d
D4 D0 6 h 0.198 0.396 0.25 0.044(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
D0 0.000
|
1008801.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008801
loop_
_publ_author_name
'Bououdina, M'
'Soubeyroux, J L'
'Fruchart, D'
'de Rango, P'
_publ_section_title
;
Structural studies of Laves phases Zr (Cr1-x Nix)2 with 0 < x < 0.4 and
their hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 82
_journal_page_last 90
_journal_paper_doi 10.1016/S0925-8388(97)00028-5
_journal_volume 257
_journal_year 1997
_chemical_formula_structural 'Zr (Cr0.622 Ni0.378)2 D3.3'
_chemical_formula_sum 'Cr1.244 D3.3 Ni0.756 Zr'
_chemical_name_systematic
;
Zirconium chromium nickel deuteride (1/1.244/0.756/3.3)
;
_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 8.750(3)
_cell_volume 216.3
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'D3.3 Cr1.244 Ni.756 Zr'
_cod_database_code 1008801
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 0.4323(9) 1. 0 d
Cr1 Cr0 2 a 0. 0. 0. 0.58 0 d
Ni1 Ni0 2 a 0. 0. 0. 0.42 0 d
Cr2 Cr0 6 h 0.844(2) 0.688(4) 0.25 0.636 0 d
Ni2 Ni0 6 h 0.844(2) 0.688(4) 0.25 0.364 0 d
D1 D0 24 l 0.045 0.333 0.557 0.245(7) 0 d
D2 D0 12 k 0.461 0.922 0.626 0.307(9) 0 d
D3 D0 6 h 0.459 0.918 0.25 0.606(18) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Cr0 0.000
Ni0 0.000
D0 0.000
|
1008802.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008802
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Sergent, M'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures et chalcohalogenures a clusters tetraedriques
Nb4 ou Ta4
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 9
_journal_page_last 22
_journal_paper_doi 10.1016/0022-5088(84)90384-9
_journal_volume 102
_journal_year 1984
_chemical_formula_structural 'Ga Nb4 Se8'
_chemical_formula_sum 'Ga Nb4 Se8'
_chemical_name_systematic 'Gallium tetraniobium octaselenide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.42
_cell_length_b 10.42
_cell_length_c 10.42
_cell_volume 1131.4
_refine_ls_R_factor_all 0.049
_cod_database_code 1008802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb3+ 16 e 0.3969(3) 0.3969(3) 0.3969(3) 1. 0 d
Se1 Se2- 16 e 0.6357(4) 0.6357(4) 0.6357(4) 1. 0 d
Se2 Se2- 16 e 0.1344(4) 0.1344(4) 0.1344(4) 1. 0 d
Ga1 Ga3+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb3+ 3.250
Se2- -2.000
Ga3+ 3.000
|
1008803.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008803
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Sergent, M'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures et chalcohalogenures a clusters tetraedriques
Nb4 ou Ta4
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 9
_journal_page_last 22
_journal_paper_doi 10.1016/0022-5088(84)90384-9
_journal_volume 102
_journal_year 1984
_chemical_formula_structural 'Nb4 Se4 I4'
_chemical_formula_sum 'I4 Nb4 Se4'
_chemical_name_systematic 'Tetraniobium tetraselenide tetraiodide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.76
_cell_length_b 10.76
_cell_length_c 10.76
_cell_volume 1245.8
_refine_ls_R_factor_all 0.034
_cod_database_code 1008803
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb3+ 16 e 0.4019(3) 0.4019(3) 0.4019(3) 1. 0 d
Se1 Se2- 16 e 0.6225(4) 0.6225(3) 0.6225(3) 1. 0 d
I1 I1- 16 e 0.1266(2) 0.1266(2) 0.1266(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb3+ 3.000
Se2- -2.000
I1- -1.000
_cod_duplicate_entry 1008284
|
1008804.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008804
loop_
_publ_author_name
'Collomb, A'
'Muller, J'
'Guitel, J C'
'Desvignes, J M'
_publ_section_title
;
Crystal structure and zinc location in the Ba Zn Fe6 O11 Y-type
hexagonal ferrite
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 77
_journal_page_last 84
_journal_paper_doi 10.1016/0304-8853(89)90089-9
_journal_volume 78
_journal_year 1989
_chemical_formula_analytical 'Ba Zn0.94 Fe6.05 O11'
_chemical_formula_structural 'Ba (Zn0.94 Fe0.06) (Fe6 O11)'
_chemical_formula_sum 'Ba Fe6.06 O11 Zn0.94'
_chemical_name_systematic
;
Barium zinc iron hexaferrate(III) (1/0.94/06.06/1)
;
_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 6
_cell_length_a 5.875(1)
_cell_length_b 5.875(1)
_cell_length_c 43.571(6)
_cell_volume 1302.4
_refine_ls_R_factor_all 0.029
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba Fe6.06 O11 Zn.94'
_cod_database_code 1008804
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 0.0116(2) 0.0058(1) 0. 0.0116(2) 0. 0.0095(2)
Zn1 0.0087(2) 0.0043(1) 0. 0.0087(2) 0. 0.0071(4)
Fe1 0.0087(2) 0.0043(1) 0. 0.0087(2) 0. 0.0071(4)
Zn2 0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0091(4)
Fe2 0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0091(4)
Fe3 0.0095(3) 0.0047(2) 0. 0.0095(3) 0. 0.0084(4)
Fe4 0.0077(3) 0.0038(2) 0. 0.0077(3) 0. 0.0073(5)
Fe5 0.0090(2) 0.0050(2) .00(1) 0.0090(2) .00(1) 0.0079(3)
Fe6 0.0096(3) 0.0048(2) 0. 0.0096(3) 0. 0.0062(5)
O1 0.0087(10) 0.0043(5) 0. 0.0087(10) 0. 0.0110(17)
O2 0.006(1) 0.0030(5) 0. 0.006(1) 0. 0.0133(18)
O3 0.0138(8) 0.0060(9) -0.0033(4) 0.0138(8) 0.0033(4) 0.0119(11)
O4 0.0120(8) 0.0049(8) -0.0001(4) 0.0120(8) 0.0001(4) 0.0083(9)
O5 0.0094(7) 0.0042(8) -0.0003(4) 0.0094(7) 0.0003(4) 0.0086(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. 0.29992(1) 1. 0 d
Zn1 Zn2+ 6 c 0. 0. 0.37610(2) 0.25(2) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37610(2) 0.75(2) 0 d
Zn2 Zn2+ 6 c 0. 0. 0.15227(2) 0.69(2) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15227(2) 0.31(2) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06522(2) 1. 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 1. 0 d
Fe5 Fe3+ 18 h 0.50317(5) 0.49683(5) 0.19073(1) 1. 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 1. 0 d
O1 O2- 6 c 0. 0. 0.41973(12) 1. 0 d
O2 O2- 6 c 0. 0. 0.19738(12) 1. 0 d
O3 O2- 18 h 0.15727(30) 0.84273(30) 0.02884(7) 1. 0 d
O4 O2- 18 h 0.82936(27) 0.17064(27) 0.08511(7) 1. 0 d
O5 O2- 18 h 0.17998(26) 0.82002(26) 0.13754(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
Fe3+ 2.940
O2- -2.000
|
1008805.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008805
loop_
_publ_author_name
'Norlund Christensen, A'
'Frost Jensen, A'
'Kruse Themsen, B'
'Gronbaek Hazell, R'
'Hanfland, M'
'Dooryhee, E'
_publ_section_title
;
Structure investigations of the high-temperature phases of La2 Si2 O7,
Gd2 Si2 O7 and Sm2 Si2 O7
;
_journal_coden_ASTM ACHSE7
_journal_name_full 'Acta Chemica Scandinavica (43,1989-)'
_journal_page_first 1178
_journal_page_last 1185
_journal_paper_doi 10.3891/acta.chem.scand.51-1178
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'Sm2 (Si2 O7)'
_chemical_formula_sum 'O7 Si2 Sm2'
_chemical_name_systematic 'Disamarium disilicate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.08(2)
_cell_angle_beta 88.61(4)
_cell_angle_gamma 89.68(4)
_cell_formula_units_Z 4
_cell_length_a 8.553(5)
_cell_length_b 12.849(5)
_cell_length_c 5.392(2)
_cell_volume 592.3
_refine_ls_R_factor_all 0.077
_cod_database_code 1008805
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
Sm1 0.0095(6) 0.0005(4) 0.0020(4) 0.0057(5) 0.0001(4) 0.0061(5)
Sm2 0.0074(6) 0.0006(4) -0.0002(4) 0.0058(5) 0.0007(4) 0.0045(5)
Sm3 0.0089(6) -0.0005(4) -0.0013(4) 0.0070(5) -0.0017(4) 0.0066(5)
Sm4 0.0072(6) -0.0007(4) .0000(4) 0.0056(5) 0.0006(4) 0.0048(5)
Si1 0.0125(35) -0.0018(22) -0.0026(23) 0.0040(26) 0.0016(21) 0.0048(27)
Si2 0.0075(33) 0.0024(21) 0.0007(22) 0.0050(25) 0.0004(21) 0.0047(27)
Si3 0.0139(35) 0.0003(22) -0.0017(23) 0.0018(24) -0.0003(21) 0.0052(27)
Si4 0.0078(34) -0.0009(23) 0.0011(23) 0.0084(27) 0.0032(22) 0.0056(27)
O1 0.0076(90) -0.0047(64) -0.0058(62) 0.0169(82) -0.0021(64) 0.0080(77)
O2 0.0133(94) 0.0003(62) 0.0001(63) 0.0093(74) -0.0004(60) 0.0070(75)
O3 0.0059(84) 0.0009(58) -0.0105(56) 0.0131(73) -0.0034(56) .0000(65)
O4 0.0050(85) 0.0083(62) -0.0051(57) 0.0186(80) 0.0123(60) 0.0039(70)
O5 0.0093(92) 0.0001(62) 0.0067(65) 0.0111(77) 0.0035(64) 0.0133(82)
O6 0.0130(98) -0.0052(62) 0.0127(71) 0.0053(71) 0.0058(65) 0.0225(91)
O7 0.0160(99) -0.0018(60) -0.0114(73) 0.0006(65) -0.0006(64) 0.0237(94)
O8 0.0110(92) -0.0026(61) 0.0048(63) 0.0098(74) 0.0058(61) 0.0109(78)
O9 0.0026(83) 0.0016(57) 0.0024(61) 0.0093(71) -0.0064(62) 0.0140(82)
O10 0.0117(72) 0.0034(58) -0.0003(59) 0.0240(89) 0.0151(71) 0.0268(93)
O11 0.0214(109) 0.0016(72) 0.0014(67) 0.0184(88) 0.0017(64) 0.0036(74)
O12 0.0151(101) -0.0025(67) 0.0020(7) 0.0124(81) -0.0024(69) 0.0179(91)
O13 0.0159(100) -0.0103(72) 0.0027(66) 0.0205(89) -0.0032(66) 0.0062(77)
O14 0.0076(77) -0.0049(55) 0.0025(62) 0.0119(75) 0.0120(66) 0.0263(92)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 2 i 0.1854(1) 0.7678(1) 0.2418(2) 1. 0 d
Sm2 Sm3+ 2 i 0.4009(1) 0.5916(1) 0.7565(2) 1. 0 d
Sm3 Sm3+ 2 i 0.2987(1) 0.2662(1) 0.7568(2) 1. 0 d
Sm4 Sm3+ 2 i 0.1029(1) 0.0886(1) 0.2588(2) 1. 0 d
Si1 Si4+ 2 i -0.0029(8) 0.3201(4) 0.2804(11) 1. 0 d
Si2 Si4+ 2 i 0.2489(8) 0.9762(5) 0.7135(11) 1. 0 d
Si3 Si4+ 2 i 0.2459(8) 0.4794(5) 0.2158(11) 1. 0 d
Si4 Si4+ 2 i 0.5038(8) 0.8218(5) 0.7807(11) 1. 0 d
O1 O2- 2 i 0.3517(20) 0.4200(13) -0.0025(29) 1. 0 d
O2 O2- 2 i 0.1444(20) 0.9203(12) 0.4933(28) 1. 0 d
O3 O2- 2 i 0.0812(19) 0.2585(12) 0.5078(26) 1. 0 d
O4 O2- 2 i 0.8175(19) 0.3235(13) 0.3733(27) 1. 0 d
O5 O2- 2 i 0.0237(21) 0.2478(13) 0.0317(31) 1. 0 d
O6 O2- 2 i 0.4135(21) 0.7627(12) 0.0046(32) 1. 0 d
O7 O2- 2 i 0.2428(21) 0.0961(12) 0.6399(33) 1. 0 d
O8 O2- 2 i 0.6778(20) 0.8345(12) 0.8794(29) 1. 0 d
O9 O2- 2 i 0.2428(19) 0.5958(12) 0.1282(30) 1. 0 d
O10 O2- 2 i 0.0691(19) 0.4369(14) 0.2350(32) 1. 0 d
O11 O2- 2 i 0.3435(22) 0.4621(14) 0.4625(29) 1. 0 d
O12 O2- 2 i 0.4992(22) 0.7448(14) 0.5372(33) 1. 0 d
O13 O2- 2 i 0.1524(22) 0.9495(14) 0.9693(30) 1. 0 d
O14 O2- 2 i 0.4275(18) 0.9354(13) 0.7187(32) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Si4+ 4.000
O2- -2.000
|
1008806.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008806
loop_
_publ_author_name
'Salvado, M A'
'Pertierra, P'
'Garcia-Granda, S'
'Garcia, J R'
'Fernandez-Diaz, M T'
'Dooryhee, E'
_publ_section_title
;
Crystal structure, including H-atom positions, of Ti2 O (P O4)2 (H2 O)2
determined from synchrotron X-ray and neutron powder data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1237
_journal_page_last 1247
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Ti2 O (P O4)2 (H2 O)2'
_chemical_formula_sum 'H4 O11 P2 Ti2'
_chemical_name_systematic
;
Dititanium oxide bis(phosphate(V)) dihydrate
;
_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 73.323(3)
_cell_angle_beta 86.173(3)
_cell_angle_gamma 86.330(3)
_cell_formula_units_Z 2
_cell_length_a 5.1147(2)
_cell_length_b 8.8258(4)
_cell_length_c 9.6627(4)
_cell_volume 416.4
_refine_ls_R_factor_all 0.018
_cod_database_code 1008806
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 2 i 0.256(3) 0.264(2) 0.661(2) 1. 0 d
Ti2 Ti4+ 2 i 0.944(2) 0.123(2) 0.202(2) 1. 0 d
P1 P5+ 2 i 0.782(2) 0.335(1) 0.431(1) 1. 0 d
P2 P5+ 2 i 0.739(2) 0.177(1) 0.885(1) 1. 0 d
O1 O2- 2 i 0.049(2) 0.299(1) 0.494(1) 1. 0 d
O2 O2- 2 i 0.299(2) 0.494(1) 0.617(1) 1. 0 d
O3 O2- 2 i 0.478(2) 0.244(1) 0.831(1) 1. 0 d
O4 O2- 2 i 0.566(2) 0.246(1) 0.544(1) 1. 0 d
O5 O2- 2 i -0.051(2) 0.280(1) 0.789(1) 1. 0 d
O6 O2- 2 i 0.226(2) 0.047(1) 0.704(1) 1. 0 d
O7 O2- 2 i 0.794(2) 0.264(1) 0.301(1) 1. 0 d
O8 O2- 2 i 0.750(2) 0.198(1) 0.036(1) 1. 0 d
O9 O2- 2 i 0.209(1) -0.008(1) 0.116(1) 1. 0 d
O10 O2- 2 i 0.206(2) 0.312(1) 0.079(1) 1. 2 d
O11 O2- 2 i 0.239(1) 0.079(1) 0.357(1) 1. 2 d
H1 H1+ 2 i 0.171(4) 0.320(3) -0.027(3) 1. 0 d
H2 H1+ 2 i 0.400(4) 0.297(3) 0.078(2) 1. 0 d
H3 H1+ 2 i 0.603(3) -0.011(3) 0.641(2) 1. 0 d
H4 H1+ 2 i 0.240(4) 0.137(3) 0.429(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008807.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008807
loop_
_publ_author_name
'Dahaoui, S'
'Hansen, N K'
'Menaert, B'
_publ_section_title 'Na Ti O P O4 and K Ti O P O4 at 110 K'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1173
_journal_page_last 1176
_journal_volume 53
_journal_year 1997
_chemical_formula_structural 'Na0.5 (Na0.492 K.008) (Ti O) (P O4)'
_chemical_formula_sum 'K0.008 Na0.992 O5 P Ti'
_chemical_name_systematic
;
Sodium potassium oxotitanium phosphate(V) (0.99/0.01/1/1)
;
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.555(2)
_cell_length_b 6.258(2)
_cell_length_c 10.554(2)
_cell_volume 829.2
_refine_ls_R_factor_all 0.013
_cod_original_formula_sum 'K.008 Na.992 O5 P Ti'
_cod_database_code 1008807
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ti1 0.00318(3) -0.00007(3) -0.00010(4) 0.00269(3) 0.00018(4) 0.00280(4)
O1 0.0056(2) -0.0002(2) -0.0015(2) 0.0055(2) 0.0014(2) 0.0043(2)
Ti2 0.00271(3) -0.00013(3) 0.00029(4) 0.00314(3) -0.00006(4) 0.00276(4)
O2 0.0051(2) 0.0001(1) 0.0013(2) 0.0050(2) 0.0010(2) 0.0046(2)
P1 0.00256(5) 0.00003(4) -0.00034(5) 0.00359(5) 0.00010(5) 0.00323(5)
O3 0.0055(2) -0.0005(1) -0.0011(1) 0.0052(1) 0.0019(1) 0.0053(1)
O4 0.0047(2) 0.0001(1) -0.0007(1) 0.0074(2) -0.0014(1) 0.0039(1)
O5 0.0027(1) -0.0009(1) -0.0001(1) 0.0053(2) 0.0006(1) 0.0061(1)
O6 0.0030(1) 0.0008(1) 0.0005(1) 0.0059(2) -0.0007(1) 0.0061(1)
P2 0.00396(5) -0.00004(4) -0.00005(5) 0.00252(5) -0.00030(5) 0.00293(5)
O7 0.0069(2) -0.0008(1) 0.0012(1) 0.00279(1) .0000(1) 0.0061(2)
O8 0.0057(1) 0.0007(1) -0.0003(1) 0.0029(1) 0.0003(2) 0.0062(1)
O9 0.0056(2) 0.0012(1) -0.0016(1) 0.0058(2) -0.0016(1) 0.0047(1)
O10 0.0064(2) -0.0010(1) 0.0013(1) 0.0056(2) -0.0014(1) 0.0039(1)
Na1 0.0143(1) 0.0012(1) 0.0024(1) 0.0088(1) 0.0001(1) 0.0096(1)
K1 0.0143(1) 0.0012(1) 0.0024(1) 0.0088(1) 0.0001(1) 0.0096(1)
Na2 0.0099(1) 0.0049(1) -0.0021(1) 0.0153(2) -0.0023(1) 0.0145(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 a 0.37281(1) 0.52051(2) 0. 1. 0 d
O1 O2- 4 a 0.29095(6) 0.5462(1) -0.12855(7) 1. 0 d
Ti2 Ti4+ 4 a 0.22859(1) 0.28885(2) 0.23696(2) 1. 0 d
O2 O2- 4 a 0.25563(5) 0.4934(1) 0.12769(7) 1. 0 d
P1 P5+ 4 a 0.48113(1) 0.34054(3) 0.26904(2) 1. 0 d
O3 O2- 4 a 0.47256(5) 0.5242(1) 0.17468(6) 1. 0 d
O4 O2- 4 a 0.49351(5) 0.4322(1) 0.40437(6) 1. 0 d
O5 O2- 4 a 0.38023(4) 0.20199(9) 0.26988(6) 1. 0 d
O6 O2- 4 a 0.57531(4) 0.19186(9) 0.23620(7) 1. 0 d
P2 P5+ 4 a 0.18359(1) 0.52416(3) 0.50642(2) 1. 0 d
O7 O2- 4 a 0.11745(5) 0.32975(9) 0.54468(6) 1. 0 d
O8 O2- 4 a 0.10849(4) 0.71437(9) 0.49746(7) 1. 0 d
O9 O2- 4 a 0.27016(5) 0.5546(1) 0.60905(6) 1. 0 d
O10 O2- 4 a 0.24163(5) 0.4929(1) 0.38020(6) 1. 0 d
Na1 Na1+ 4 a 0.34398(3) 0.79843(6) 0.27765(4) 0.984(1) 0 d
K1 K1+ 4 a 0.382(1) 0.806(1) 0.324(1) 0.016(1) 0 d
Na2 Na1+ 4 a 0.09995(3) 0.75271(7) 0.07597(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
O2- -2.000
P5+ 5.000
Na1+ 1.000
K1+ 1.000
|
1008808.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-01 16:15:04 +0300 (Fri, 01 Apr 2016) $
#$Revision: 180689 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1008808
loop_
_publ_author_name
'Dahaoui, Slimane'
'Hansen, Niels K.'
'Menaert, Bertrand'
_publ_section_title
;
NaTiOPO~4~ and KTiOPO~4~ at 110 K
;
_journal_coden_ASTM ACSCEE
_journal_coeditor_code du1171
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1173
_journal_page_last 1176
_journal_paper_doi 10.1107/s0108270197004265
_journal_volume 53
_journal_year 1997
_chemical_formula_moiety 'K Ti O P O4'
_chemical_formula_structural 'K (Ti O) (P O4)'
_chemical_formula_sum 'K O5 P Ti'
_chemical_formula_weight 197.97
_chemical_name_common 'Potassium titanyl phosphate'
_chemical_name_systematic 'Potassium oxotitanium phosphate(V)'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 12.7982(9)
_cell_length_b 6.3937(7)
_cell_length_c 10.5853(9)
_cell_measurement_reflns_used 23
_cell_measurement_temperature 110(3)
_cell_measurement_theta_max 33
_cell_measurement_theta_min 19
_cell_volume 866.20(10)
_computing_cell_refinement 'CAD4 Software'
_computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction 'DREAR (Blessing, 1987)'
_computing_molecular_graphics 'CRIC (Boudias & Monceau, 1994)'
_computing_structure_refinement 'MOLLY (Hansen & Coppens, 1978)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature 110(3)
_diffrn_measurement_device 'Enraf-Nonius CAD4'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_type 'Ag K\a'
_diffrn_radiation_wavelength 0.56087
_diffrn_reflns_av_R_equivalents 0.0123
_diffrn_reflns_limit_h_max 29
_diffrn_reflns_limit_h_min -29
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 18156
_diffrn_reflns_theta_max 40.0
_diffrn_standards_decay_% 1
_diffrn_standards_interval_time 120
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.65
_exptl_absorpt_correction_T_max 0.732
_exptl_absorpt_correction_T_min 0.732
_exptl_absorpt_correction_type sphere
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 3.037
_exptl_crystal_density_meas .
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Sphere
_exptl_crystal_size_rad 0.13
_refine_diff_density_max .170
_refine_diff_density_min -.150
_refine_ls_extinction_coef 993.(11)
_refine_ls_extinction_method
'Isotropic type I Lorentzian (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs 1.00
_refine_ls_matrix_type full
_refine_ls_number_constraints 8
_refine_ls_number_parameters 305
_refine_ls_number_reflns 4762
_refine_ls_R_factor_all 0.0123
_refine_ls_R_factor_obs 0.0123
_refine_ls_shift/esd_max 0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details '1/[\s^2^(F^2^) + (0.008F^2^)^2^]'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_obs 0.0119
_reflns_number_observed 6402
_reflns_number_total 7056
_reflns_observed_criterion I>3\s(I)
_cod_duplicate_entry 2006468
_cod_data_source_file du1171.cif
_cod_data_source_block 2
_cod_original_formula_sum 'K Ti O P O4'
_cod_database_code 1008808
_cod_database_fobs_code 2006468
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti1 .00257(3) .00219(3) .00243(3) -.00003(3) -.00009(3) .00025(3)
OT2 .0051(2) .0052(2) .0051(2) -.00030(10) -.00150(10) .00080(10)
Ti2 .00231(3) .00243(3) .00230(3) -.00005(3) .00015(3) -.00004(3)
OT1 .00500(10) .0046(2) .00430(10) -.00010(10) .00090(10) .00120(10)
P1 .00235(5) .00280(5) .00283(6) .00006(4) -.00022(5) .00008(5)
O1 .00500(10) .0052(2) .00490(10) -.00070(10) -.00090(10) .00180(10)
O2 .00470(10) .0057(2) .00430(10) .00040(10) -.00120(10) -.00150(10)
O3 .00330(10) .00450(10) .00610(10) -.00060(10) .00010(10) .00050(10)
O4 .00330(10) .00510(10) .0065(2) .00090(10) -.00010(10) -.00040(10)
P2 .00326(5) .00235(5) .00281(6) -.00011(5) .00011(5) -.00023(4)
O5 .0053(2) .00300(10) .0055(2) -.00070(10) .00100(10) .00010(10)
O6 .00600(10) .00320(10) .0065(2) .00080(10) -.00100(10) .00020(10)
O7 .00560(10) .00510(10) .00440(10) .00070(10) -.00130(10) -.00120(10)
O8 .00540(10) .0055(2) .00440(10) -.00090(10) .00140(10) -.00140(10)
K1 .00918(6) .0044(5) .00869(6) .00152(4) .00208(5) .00036(4)
K2 .00548(5) .00814(6) .01023(6) .00190(4) -.00007(4) -.00054(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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 a .373090(10) .49989(2) 0 .002390(10) 1. 0 d
OT2 O2- 4 a .27624(5) .54130(10) -.11043(7) .00514(9) 1. 0 d
Ti2 Ti4+ 4 a .246410(10) .26951(2) .25125(2) .002340(10) 1. 0 d
OT1 O2- 4 a .27523(5) .46730(10) .14306(6) .00465(9) 1. 0 d
P1 P5+ 4 a .49787(2) .33640(3) .25999(3) .00266(3) 1. 0 d
O1 O2- 4 a .48577(5) .48730(10) .14987(6) .00503(9) 1. 0 d
O2 O2- 4 a .50947(5) .46540(10) .38309(6) .00494(9) 1. 0 d
O3 O2- 4 a .40007(5) .19900(10) .27899(7) .00462(8) 1. 0 d
O4 O2- 4 a .59353(5) .19310(10) .24065(7) .00494(9) 1. 0 d
P2 P5+ 4 a .18102(2) .50196(4) .51245(2) .00281(3) 1. 0 d
O5 O2- 4 a .11228(5) .31070(10) .54068(6) .00462(9) 1. 0 d
O6 O2- 4 a .11166(5) .69180(10) .48717(7) .00523(9) 1. 0 d
O7 O2- 4 a .25303(5) .53850(10) .62785(6) .00503(9) 1. 0 d
O8 O2- 4 a .25325(6) .46100(10) .39909(6) .00510(9) 1. 0 d
K1 K1+ 4 a .37683(2) .77983(3) .30901(3) .00743(4) 1. 0 d
K2 K1+ 4 a .10553(2) .69986(3) .06362(3) .00789(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_oxidation_number
Ti4+ 8 .2060 .2830 International_Tables_Vol_C_Table_4.2.6.8 4.000
O2- 40 .0056 .0036 International_Tables_Vol_C_Table_4.2.6.8 -2.000
P5+ 8 .0667 .0580 International_Tables_Vol_C_Table_4.2.6.8 5.000
K1+ 8 .1399 .1562 International_Tables_Vol_C_Table_4.2.6.8 1.000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -16
-12 1 1
4 2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 O2 . . 108.45(4) yes
O1 P1 O3 . . 112.25(4) yes
O1 P1 O4 . . 110.85(4) yes
O2 P1 O3 . . 105.74(4) yes
O2 P1 O4 . . 110.59(4) yes
O3 P1 O4 . . 108.86(3) yes
O5 P2 O6 . . 109.51(3) yes
O5 P2 O7 . . 107.92(4) yes
O5 P2 O8 . . 111.15(4) yes
O6 P2 O7 . . 111.36(4) yes
O6 P2 O8 . . 110.38(4) yes
O7 P2 O8 . . 106.48(4) yes
OT2 Ti1 OT1 . . 94.60(3) yes
OT2 Ti1 O1 . . 172.00(3) yes
OT2 Ti1 O2 . 2_664 96.07(3) yes
OT2 Ti1 O5 . 3_554 93.41(3) yes
OT2 Ti1 O6 . 3_544 100.18(3) yes
OT1 Ti1 O1 . . 81.69(3) yes
OT1 Ti1 O5 . 3_554 89.95(3) yes
OT1 Ti1 O6 . 3_544 90.58(3) yes
O1 Ti1 O2 . 2_664 87.46(3) yes
O1 Ti1 O5 . 3_554 79.56(3) yes
O1 Ti1 O6 . 3_544 86.98(3) yes
O2 Ti1 OT1 2_664 . 169.11(3) yes
O2 Ti1 O5 2_664 3_554 87.28(3) yes
O2 Ti1 O6 2_664 3_544 89.64(3) yes
O5 Ti1 O6 3_554 3_544 166.31(3) yes
OT1 Ti2 OT2 . 3_545 174.89(3) yes
OT1 Ti2 O3 . . 92.91(3) yes
OT1 Ti2 O4 . 4_455 94.84(3) yes
OT1 Ti2 O7 . 3_544 96.16(3) yes
OT1 Ti2 O8 . . 93.50(3) yes
O3 Ti2 OT2 . 3_545 83.02(3) yes
O4 Ti2 OT2 4_455 3_545 89.25(3) yes
O4 Ti2 O3 4_455 . 172.24(2) yes
O4 Ti2 O8 4_455 . 90.79(3) yes
O7 Ti2 OT2 3_544 3_545 86.65(3) yes
O7 Ti2 O3 3_544 . 85.78(2) yes
O7 Ti2 O4 3_544 4_455 93.25(2) yes
O7 Ti2 O8 3_544 . 169.18(2) yes
O8 Ti2 OT2 . 3_545 83.37(3) yes
O8 Ti2 O3 . . 88.87(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . . 1.5212(7) yes
P1 O2 . . 1.5492(7) yes
P1 O3 . . 1.5423(6) yes
P1 O4 . . 1.5428(6) yes
P2 O5 . . 1.5356(7) yes
P2 O6 . . 1.5276(7) yes
P2 O7 . . 1.5479(7) yes
P2 O8 . . 1.5372(7) yes
Ti1 OT2 . . 1.7242(7) yes
Ti1 OT1 . . 1.9761(6) yes
Ti1 O1 . . 2.1455(6) yes
Ti1 O2 . 2_664 1.9596(6) yes
Ti1 O5 . 3_554 2.0422(6) yes
Ti1 O6 . 3_544 1.9838(6) yes
Ti2 OT2 . 3_545 2.0872(7) yes
Ti2 OT1 . . 1.7455(6) yes
Ti2 O3 . . 2.0387(6) yes
Ti2 O4 . 4_455 1.9744(6) yes
Ti2 O7 . 3_544 1.9717(7) yes
Ti2 O8 . . 1.9889(6) yes
K1 OT2 . 3_555 2.7129(7) yes
K1 O3 . 1_565 2.7154(7) yes
K1 O2 . . 2.7456(7) yes
K1 O8 . . 2.7507(7) yes
K1 O5 . 3_554 2.8506(7) yes
K1 O1 . . 2.8773(7) yes
K1 OT1 . . 2.9613(7) yes
K1 O7 . 3_554 3.0289(8) yes
K2 O1 . 4_465 2.6799(7) yes
K2 OT1 . . 2.7632(7) yes
K2 O5 . 2_564 2.7990(7) yes
K2 O7 . 3_554 2.9030(7) yes
K2 O2 . 3_554 2.9496(7) yes
K2 O8 . 3_554 3.0146(8) yes
K2 O3 . 3_554 3.0137(8) yes
K2 OT2 . . 3.0325(8) yes
K2 O4 . 4_455 3.1381(7) yes
|
1008809.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008809
loop_
_publ_author_name
'Levy, D'
'Barbier, J'
_publ_section_title
;
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,
Mg)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 9
_journal_page_last 19
_journal_paper_doi 10.1006/jssc.1997.7252
_journal_volume 130
_journal_year 1997
_chemical_formula_structural '(Co14.86 Mg9.14) Ge8 O40'
_chemical_formula_sum 'Co14.86 Ge8 Mg9.14 O40'
_chemical_name_systematic
;
Cobalt magnesium germanium oxide (14.86/9.14/8/40)
;
_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 2
_cell_length_a 10.193(2)
_cell_length_b 5.941(1)
_cell_length_c 24.200(5)
_cell_volume 1465.5
_refine_ls_R_factor_all 0.045
_cod_database_code 1008809
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
Ge1 Ge4+ 4 c 0.5809(1) 0.25 0.3257(1) 1. 0 d
Ge2 Ge4+ 4 c 0.4130(1) 0.75 0.5236(1) 1. 0 d
Ge3 Ge4+ 4 c 0.7598(1) 0.75 0.2886(1) 1. 0 d
Ge4 Ge4+ 4 c 0.0831(1) 0.25 0.3982(1) 1. 0 d
Co1 Co2+ 4 c 0.2557(1) 0.25 0.4977(1) 0.693 0 d
Mg1 Mg2+ 4 c 0.2557(1) 0.25 0.4977(1) 0.307 0 d
Co2 Co2+ 4 c 0.9066(1) 0.25 0.2940(1) 0.31 0 d
Mg2 Mg2+ 4 c 0.9066(1) 0.25 0.2940(1) 0.69 0 d
Co3 Co2+ 8 d 0.6669(1) 0.0055(1) 0.2018(1) 0.72 0 d
Mg3 Mg2+ 8 d 0.6669(1) 0.0055(1) 0.2018(1) 0.28 0 d
Co4 Co2+ 4 c 0.5622(1) 0.25 0.7030(1) 0.416 0 d
Mg4 Mg2+ 4 c 0.5622(1) 0.25 0.7030(1) 0.584 0 d
Co5 Co2+ 4 c 0.0840(1) 0.75 0.3982(1) 0.871 0 d
Mg5 Mg2+ 4 c 0.0840(1) 0.75 0.3982(1) 0.129 0 d
Co6 Co2+ 8 d 0.3381(1) 0.0036(1) 0.3998(1) 0.668 0 d
Mg6 Mg2+ 8 d 0.3381(1) 0.0036(1) 0.3998(1) 0.332 0 d
Co7 Co2+ 4 b 0. 0. 0.5 0.809 0 d
Mg7 Mg2+ 4 b 0. 0. 0.5 0.191 0 d
Co8 Co2+ 8 d 0.8306(1) 0.0111(1) 0.4013(1) 0.531 0 d
Mg8 Mg2+ 8 d 0.8306(1) 0.0111(1) 0.4013(1) 0.469 0 d
Co9 Co2+ 4 c 0.5813(1) 0.75 0.4039(1) 0.493 0 d
Mg9 Mg2+ 4 c 0.5813(1) 0.75 0.4039(1) 0.507 0 d
O1 O2- 4 c 0.5795(3) 0.25 0.2525(1) 1. 0 d
O2 O2- 8 d 0.5038(2) 0.0015(3) 0.3499(1) 1. 0 d
O3 O2- 4 c 0.4161(2) 0.75 0.4505(1) 1. 0 d
O4 O2- 8 d 0.3329(2) 0.9947(3) 0.5476(1) 1. 0 d
O5 O2- 8 d 0.8340(2) 0.9763(4) 0.2546(1) 1. 0 d
O6 O2- 8 d 0.0061(2) 0.0277(3) 0.3534(1) 1. 0 d
O7 O2- 4 c 0.7517(3) 0.75 0.3593(1) 1. 0 d
O8 O2- 4 c 0.2353(3) 0.25 0.3531(1) 1. 0 d
O9 O2- 4 c 0.2565(2) 0.75 0.3487(1) 1. 0 d
O10 O2- 4 c 0.3933(2) 0.25 0.7452(1) 1. 0 d
O11 O2- 4 c 0.0853(2) 0.25 0.5490(1) 1. 0 d
O12 O2- 4 c -0.0669(2) 0.25 0.4446(1) 1. 0 d
O13 O2- 4 c 0.7458(2) 0.25 0.3488(1) 1. 0 d
O14 O2- 4 c 0.5759(2) 0.75 0.5498(1) 1. 0 d
O15 O2- 8 d 0.1601(2) 0.0266(3) 0.4434(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Co2+ 2.000
Mg2+ 2.000
O2- -2.000
|
1008810.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008810
loop_
_publ_author_name
'Levy, D'
'Barbier, J'
_publ_section_title
;
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,
Mg)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 9
_journal_page_last 19
_journal_paper_doi 10.1006/jssc.1997.7252
_journal_volume 130
_journal_year 1997
_chemical_formula_structural '(Co7.25 Mg6.75) Ge5 O24'
_chemical_formula_sum 'Co7.25 Ge5 Mg6.75 O24'
_chemical_name_systematic
;
Cobalt magnesium germanium oxide (7.25/6.75/5/24)
;
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.537(2)
_cell_length_b 10.219(2)
_cell_length_c 5.950(1)
_cell_volume 883.9
_refine_ls_R_factor_all 0.039
_cod_database_code 1008810
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 2 a 0. 0. 0. 1. 0 d
Ge2 Ge4+ 4 g 0.1256(1) 0.5016(1) 0. 1. 0 d
Ge3 Ge4+ 4 h 0.1860(1) 0.3238(1) 0.5 1. 0 d
Co1 Co2+ 2 d 0. 0.5 0.5 0.342 0 d
Mg1 Mg2+ 2 d 0. 0.5 0.5 0.658 0 d
Co2 Co2+ 2 b 0. 0. 0.5 0.898 0 d
Mg2 Mg2+ 2 b 0. 0. 0.5 0.102 0 d
Co3 Co2+ 4 g 0.1749(1) 0.1777(1) 0. 0.258 0 d
Mg3 Mg2+ 4 g 0.1749(1) 0.1777(1) 0. 0.742 0 d
Co4 Co2+ 4 h 0.3269(1) 0.1469(1) 0.5 0.383 0 d
Mg4 Mg2+ 4 h 0.3269(1) 0.1469(1) 0.5 0.617 0 d
Co5 Co2+ 8 i -0.0044(1) 0.2522(1) 0.2406(1) 0.517 0 d
Mg5 Mg2+ 8 i -0.0044(1) 0.2522(1) 0.2406(1) 0.483 0 d
Co6 Co2+ 8 i 0.3309(1) 0.4186(1) 0.2457(1) 0.666 0 d
Mg6 Mg2+ 8 i 0.3309(1) 0.4186(1) 0.2457(1) 0.334 0 d
O1 O2- 4 g 0.0844(1) 0.3380(2) 0. 1. 0 d
O2 O2- 4 g 0.4221(1) 0.3496(2) 0. 1. 0 d
O3 O2- 4 g 0.2524(1) 0.0038(2) 0. 1. 0 d
O4 O2- 4 h 0.0680(1) 0.3301(2) 0.5 1. 0 d
O5 O2- 4 h 0.4127(1) 0.3300(2) 0.5 1. 0 d
O6 O2- 4 h 0.2579(1) -0.0233(2) 0.5 1. 0 d
O7 O2- 8 i 0.0751(1) 0.0779(1) 0.2220(2) 1. 0 d
O8 O2- 8 i 0.4141(1) 0.0803(1) 0.2472(2) 1. 0 d
O9 O2- 8 i 0.2420(1) 0.2498(1) 0.2730(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Co2+ 2.000
Mg2+ 2.000
O2- -2.000
|
1008811.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008811
loop_
_publ_author_name
'Levy, D'
'Barbier, J'
_publ_section_title
;
A new structural family: M10n-2 Ge3n+1 O16n with M = (Co, Mg) and (Ni,
Mg)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 9
_journal_page_last 19
_journal_paper_doi 10.1006/jssc.1997.7252
_journal_volume 130
_journal_year 1997
_chemical_formula_structural '(Ni3 Mg11) Ge5 O24'
_chemical_formula_sum 'Ge5 Mg11 Ni3 O24'
_chemical_name_systematic
;
Trinickel undecamagnesium pentagermanium oxide
;
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.446(3)
_cell_length_b 10.174(2)
_cell_length_c 5.917(1)
_cell_volume 869.6
_refine_ls_R_factor_all 0.103
_cod_database_code 1008811
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 2 a 0. 0. 0. 1. 0 d
Ge2 Ge4+ 4 g 0.1257(1) 0.5017(1) 0. 1. 0 d
Ge3 Ge4+ 4 h 0.1865(1) 0.3253(1) 0.5 1. 0 d
Ni1 Ni2+ 2 d 0. 0.5 0.5 0.164 0 d
Mg1 Mg2+ 2 d 0. 0.5 0.5 0.836 0 d
Ni2 Ni2+ 2 b 0. 0. 0.5 0.58 0 d
Mg2 Mg2+ 2 b 0. 0. 0.5 0.42 0 d
Ni3 Ni2+ 4 g 0.1761(1) 0.1783(2) 0. 0.018 0 d
Mg3 Mg2+ 4 g 0.1761(1) 0.1783(2) 0. 0.982 0 d
Ni4 Ni2+ 4 h 0.3265(1) 0.1476(2) 0.5 0.098 0 d
Mg4 Mg2+ 4 h 0.3265(1) 0.1476(2) 0.5 0.902 0 d
Ni5 Ni2+ 8 i -0.0043(1) 0.2515(1) 0.2417(2) 0.236 0 d
Mg5 Mg2+ 8 i -0.0043(1) 0.2515(1) 0.2417(2) 0.764 0 d
Ni6 Ni2+ 8 i 0.3315(1) 0.4189(1) 0.2459(2) 0.271 0 d
Mg6 Mg2+ 8 i 0.3315(1) 0.4189(1) 0.2459(2) 0.729 0 d
O1 O2- 4 g 0.0841(3) 0.3378(2) 0. 1. 0 d
O2 O2- 4 g 0.4224(3) 0.3483(4) 0. 1. 0 d
O3 O2- 4 g 0.2515(2) 0.0037(4) 0. 1. 0 d
O4 O2- 4 h 0.0675(2) 0.3298(4) 0.5 1. 0 d
O5 O2- 4 h 0.4136(3) 0.3309(4) 0.5 1. 0 d
O6 O2- 4 h 0.2560(3) -0.0222(4) 0.5 1. 0 d
O7 O2- 8 i 0.0750(2) 0.0774(2) 0.2238(5) 1. 0 d
O8 O2- 8 i 0.4140(2) 0.0806(2) 0.2471(5) 1. 0 d
O9 O2- 8 i 0.2432(2) 0.2515(3) 0.2730(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Ni2+ 2.000
Mg2+ 2.000
O2- -2.000
|
1008812.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008812
loop_
_publ_author_name
'Levy, H. A.'
'Lisensky, G. C.'
_publ_section_title
;
Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium
tetraborate decahydrate (borax). Redetermination by neutron diffraction
Note: anisoU's from ICSD
;
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 3502
_journal_page_last 3510
_journal_paper_doi 10.1107/S0567740878011504
_journal_volume 34
_journal_year 1978
_chemical_compound_source Synthetic
_chemical_formula_structural 'Na2 B4 O5 (O H)4 (H2 O)8'
_chemical_formula_sum 'B4 H20 Na2 O17'
_chemical_name_mineral Borax
_chemical_name_systematic 'Sodium borate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.623(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.885(1)
_cell_length_b 10.654(1)
_cell_length_c 12.206(1)
_cell_volume 1481.0
_database_code_amcsd 0009647
_exptl_crystal_density_diffrn 1.710
_refine_ls_R_factor_all 0.061
_cod_original_formula_sum 'H20 B4 Na2 O17'
_cod_database_code 1008812
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.0251(12) 0.0001(11) 0.0053(10) 0.0298(15) 0.0020(12) 0.0254(13)
Na2 0.0288(14) 0. 0.0132(12) 0.0316(16) 0. 0.0289(14)
B1 0.0141(4) 0.0021(4) 0.0047(3) 0.0165(5) -0.0006(4) 0.0142(4)
B2 0.0135(4) -0.0026(4) 0.0044(4) 0.0193(6) -0.0038(4) 0.0145(5)
O1 0.0189(6) 0. 0.0037(5) 0.0146(7) 0. 0.0152(6)
O2 0.0157(4) -0.0036(4) 0.0067(4) 0.0251(6) -0.0055(4) 0.0184(5)
O3 0.0159(5) 0.0040(4) 0.0075(4) 0.0256(6) 0.0083(4) 0.0200(5)
O4 0.0206(5) 0.0082(5) 0.0060(4) 0.0328(7) -0.0078(5) 0.0227(5)
O5 0.0202(5) -0.0104(5) 0.0078(4) 0.0421(8) -0.0159(6) 0.0227(6)
O6 0.0223(6) -0.0009(5) 0.0048(5) 0.0339(8) 0.0028(6) 0.0291(7)
O7 0.0243(6) -0.0018(5) 0.0073(5) 0.0263(7) -0.0008(6) 0.0332(7)
O8 0.0293(7) 0.0005(6) 0.0055(5) 0.0360(8) 0.0096(6) 0.0291(7)
O9 0.0324(7) 0.0001(6) 0.0050(6) 0.0321(9) -0.0068(7) 0.0354(8)
H1 0.0219(9) -0.0058(9) 0.0047(9) 0.0451(15) 0.0060(12) 0.0416(13)
H2 0.0354(12) 0.0057(10) 0.0127(9) 0.0468(15) 0.0128(11) 0.0291(10)
H3 0.0332(12) 0.0050(12) 0.0106(11) 0.0497(17) -0.0044(14) 0.0511(16)
H4 0.0426(14) 0.0016(12) 0.0144(12) 0.0419(16) 0.0117(14) 0.0522(17)
H5 0.0322(12) -0.0018(10) 0.0093(10) 0.0427(16) -0.0022(12) 0.0445(14)
H6 0.0494(15) 0.0009(12) 0.0060(13) 0.0338(16) -0.0066(13) 0.0515(17)
H7 0.0488(15) -0.0002(12) 0.0109(11) 0.0436(16) -0.0061(12) 0.0332(12)
H8 0.0335(14) -0.0101(16) 0.0121(15) 0.0829(30) -0.0210(23) 0.0072(25)
H9 0.0611(21) 0.0035(15) 0.0185(18) 0.0370(17) 0.0143(18) 0.0760(25)
H10 0.0587(19) 0.0065(16) 0.0122(13) 0.0603(22) -0.0049(15) 0.0389(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
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 e 0. 0.8469(4) 0.25 1. 0 d
B1 B3+ 8 f 0.0853(1) 0.3452(1) 0.2151(1) 1. 0 d
B2 B3+ 8 f 0.0978(1) 0.4566(1) 0.3918(1) 1. 0 d
O1 O2- 4 e 0. 0.2672(2) 0.25 1. 0 d
O2 O2- 8 f 0.1544(1) 0.4194(1) 0.3146(1) 1. 0 d
O3 O2- 8 f 0.0194(1) 0.4346(1) 0.1243(1) 1. 0 d
O4 O2- 8 f 0.1614(1) 0.2712(2) 0.1679(1) 1. 0 d
O5 O2- 8 f 0.1622(1) 0.5163(2) 0.4895(1) 1. 0 d
O6 O2- 8 f 0.1240(1) 0.8463(2) 0.4493(1) 1. 0 d
O7 O2- 8 f 0.1233(1) 0.0009(2) 0.1956(1) 1. 0 d
O8 O2- 8 f 0.1197(1) 0.1647(2) 0.4615(1) 1. 0 d
O9 O2- 8 f 0.1171(1) 0.7049(2) 0.1718(1) 1. 0 d
H1 H1+ 8 f 0.7616(2) 0.2597(3) 0.2807(2) 1. 0 d
H2 H1+ 8 f 0.1127(2) 0.4589(3) 0.0379(2) 1. 0 d
H3 H1+ 8 f 0.3003(3) 0.3857(3) 0.0367(3) 1. 0 d
H4 H1+ 8 f 0.8662(3) 0.2109(3) 0.4875(3) 1. 0 d
H5 H1+ 8 f 0.2984(2) 0.4755(3) 0.3064(3) 1. 0 d
H6 H1+ 8 f 0.1276(3) 0.0909(3) 0.2021(3) 1. 0 d
H7 H1+ 8 f 0.9160(3) 0.1958(3) 0.1158(3) 1. 0 d
H8 H1+ 8 f 0.8064(3) 0.1290(5) 0.0364(4) 1. 0 d
H9 H1+ 8 f 0.4004(4) 0.1177(4) 0.3362(4) 1. 0 d
H10 H1+ 8 f 0.6152(3) 0.2359(4) 0.0967(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
B3+ 3.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009647
|
1008813.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 06:39:14 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008813
loop_
_publ_author_name
'Fanchon, E.'
'Vicat, J.'
'Hodeau, J. L.'
'Wolfers, P.'
'Duc Tran Qui'
'Strobel, P.'
_publ_section_title
;
Commensurate ordering and domains in the Ba1.2 Ti6.8 Mg1.2 O16
Hollandite.
;
_journal_coden_ASTM ASBSDK
_journal_issue 5
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 440
_journal_page_last 448
_journal_paper_doi 10.1107/S0108768187097520
_journal_volume 43
_journal_year 1987
_chemical_compound_source 'artificial at 1770 K for 10 h'
_chemical_formula_structural 'Ba1.2 Ti6.8 Mg1.2 O16'
_chemical_formula_sum 'Ba1.2 Mg1.2 O16 Ti6.8'
_chemical_name_mineral 'Hollandite (Ti, Mg)'
_chemical_name_systematic
;
Barium titanium magnesium oxide (1.2/6.8/1.2/16)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-I 2y'
_symmetry_space_group_name_H-M 'I 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 90.77(4)
_cell_angle_gamma 90
_cell_formula_units_Z 5
_cell_length_a 10.227(3)
_cell_length_b 14.907(8)
_cell_length_c 9.964(6)
_cell_volume 1518.9
_exptl_crystal_density_meas 4.2
_refine_ls_R_factor_all 0.052
_cod_database_code 1008813
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_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 0.0133(4) 0. 0.0006(3) 0.0180(6) 0. 0.0146(4)
Ba2 0.0183(7) 0. 0.0005(5) 0.0171(8) 0. 0.0173(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+ 4 g 0. 0.13264(8) 0. 1. 0 d
Ba2 Ba2+ 2 b 0. 0.5 0. 1. 0 d
Ti1 Ti4+ 4 i 0.6556(5) 0. 0.1630(5) 0.85 0 d
Mg1 Mg2+ 4 i 0.6556(5) 0. 0.1630(5) 0.15 0 d
Ti2 Ti4+ 8 j 0.6428(2) 0.1993(3) 0.1779(2) 0.85 0 d
Mg2 Mg2+ 8 j 0.6428(2) 0.1993(3) 0.1779(2) 0.15 0 d
Ti3 Ti4+ 8 j 0.6474(3) 0.4001(2) 0.1629(4) 0.85 0 d
Mg3 Mg2+ 8 j 0.6474(3) 0.4001(2) 0.1629(4) 0.15 0 d
Ti4 Ti4+ 4 i 0.1580(6) 0. 0.3400(5) 0.85 0 d
Mg4 Mg2+ 4 i 0.1580(6) 0. 0.3400(5) 0.15 0 d
Ti5 Ti4+ 8 j 0.1731(2) 0.1993(3) 0.3540(2) 0.85 0 d
Mg5 Mg2+ 8 j 0.1731(2) 0.1993(3) 0.3540(2) 0.15 0 d
Ti6 Ti4+ 8 j 0.1613(4) 0.3999(2) 0.3476(4) 0.85 0 d
Mg6 Mg2+ 8 j 0.1613(4) 0.3999(2) 0.3476(4) 0.15 0 d
O1 O2- 4 i 0.845(2) 0. 0.195(2) 1. 0 d
O2 O2- 8 j 0.842(1) 0.201(1) 0.1974(9) 1. 0 d
O3 O2- 8 j 0.842(2) 0.4017(8) 0.200(2) 1. 0 d
O4 O2- 4 i 0.851(1) 0. 0.461(1) 1. 0 d
O5 O2- 8 j 0.8449(6) 0.200(1) 0.4576(7) 1. 0 d
O6 O2- 8 j 0.8363(8) 0.3989(8) 0.460(1) 1. 0 d
O7 O2- 4 i 0.203(2) 0. 0.149(3) 1. 0 d
O8 O2- 8 j 0.2048(9) 0.198(1) 0.151(1) 1. 0 d
O9 O2- 8 j 0.206(2) 0.4004(8) 0.150(2) 1. 0 d
O10 O2- 4 i 0.462(1) 0. 0.169(1) 1. 0 d
O11 O2- 8 j 0.4573(7) 0.201(1) 0.1716(6) 1. 0 d
O12 O2- 8 j 0.459(1) 0.3994(8) 0.1838(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
Mg2+ 2.000
O2- -2.000
|
1008814.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008814
loop_
_publ_author_name
'Bordet, P'
'LeFloch, S'
'Chaillout, C'
'Duc, F'
'Gorius, M F'
'Perroux, M'
'Capponi, J J'
'Toulemonde, P'
'Tholence, J L'
_publ_section_title
;
Au Ba2 (Y(1-x) Ca(x)) Cu2 O7: a new superconducting gold cuprate with
Tc above 80 K
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 237
_journal_page_last 244
_journal_paper_doi 10.1016/S0921-4534(97)00031-2
_journal_volume 276
_journal_year 1997
_chemical_formula_structural 'Au Ba2 (Y0.7 Ca0.3) Cu2 O7'
_chemical_formula_sum 'Au Ba2 Ca0.3 Cu2 O7 Y0.7'
_chemical_name_systematic
;
Gold barium yttrium calcium copper oxide (1/2/0.7/0.3/2/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8298(5)
_cell_length_b 3.8420(5)
_cell_length_c 12.111(1)
_cell_volume 178.2
_refine_ls_R_factor_all 0.0491
_cod_original_formula_sum 'Au Ba2 Ca.3 Cu2 O7 Y.7'
_cod_database_code 1008814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Au1 Au3+ 1 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.199(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 0.7 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.3 0 d
Cu1 Cu2+ 2 q 0. 0. 0.363(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.153(8) 1. 0 d
O2 O2- 2 s 0.5 0. 0.39(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.38(2) 1. 0 d
O4 O2- 2 k 0.19(5) 0.5 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Au3+ 3.000
Ba2+ 2.000
Y3+ 3.000
Ca2+ 2.000
Cu2+ 2.150
O2- -2.000
|
1008815.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008815
loop_
_publ_author_name
'Kazakov, S M'
'Chaillout, C'
'Bordet, P'
'Capponi, J J'
'Nunez-Regueiro, M'
'Rysak, A'
'Tholence, J L'
'Radaelli, P G'
'Putilin, S N'
'Antipov, E V'
_publ_section_title
;
Discovery of a second family of bismuth-oxide-based superconductors
;
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 148
_journal_page_last 150
_journal_paper_doi 10.1038/36529
_journal_volume 390
_journal_year 1997
_chemical_formula_structural 'Sr Bi O3'
_chemical_formula_sum 'Bi O3 Sr'
_chemical_name_systematic 'Strontium bismuth trioxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.063(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9480(2)
_cell_length_b 6.0951(2)
_cell_length_c 8.4854(3)
_cell_volume 307.6
_refine_ls_R_factor_all 0.071
_cod_database_code 1008815
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
Sr1 Sr2+ 4 e -0.0152(7) 0.5455(4) 0.251(1) 1. 0 d
Bi1 Bi3+ 2 a 0. 0. 0. 1. 0 d
Bi2 Bi5+ 2 b 0. 0. 0.5 1. 0 d
O1 O2- 4 e 0.4056(7) 0.4617(7) 0.241(1) 1. 0 d
O2 O2- 4 e 0.284(1) 0.190(1) 0.546(1) 1. 0 d
O3 O2- 4 e 0.187(1) 0.714(1) 0.556(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
Bi5+ 5.000
O2- -2.000
|
1008816.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008816
loop_
_publ_author_name
'Kazakov, S M'
'Chaillout, C'
'Bordet, P'
'Capponi, J J'
'Nunez-Regueiro, M'
'Rysak, A'
'Tholence, J L'
'Radaelli, P G'
'Putilin, S N'
'Antipov, E V'
_publ_section_title
;
Discovery of a second family of bismuth-oxide-based superconductors
;
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 148
_journal_page_last 150
_journal_paper_doi 10.1038/36529
_journal_volume 390
_journal_year 1997
_chemical_formula_structural '(Sr0.44 K0.56) Bi O3'
_chemical_formula_sum 'Bi K0.56 O3 Sr0.44'
_chemical_name_systematic
;
Strontium potassium bismuth oxide (0.44/0.56/1/3)
;
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9416(2)
_cell_length_b 5.9416(2)
_cell_length_c 8.4394(4)
_cell_volume 297.9
_refine_ls_R_factor_all 0.082
_cod_original_formula_sum 'Bi K.56 O3 Sr.44'
_cod_database_code 1008816
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.033(3) 0. 0. 0.033(3) 0. 0.009(2)
O2 0.011(1) 0. 0. 0.011(3) 0. 0.060(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
Sr1 Sr2+ 4 b 0. 0.5 0.75 0.44(2) 0 d
K1 K1+ 4 b 0. 0.5 0.75 0.56(2) 0 d
Bi1 Bi5+ 4 c 0. 0. 0. 1. 0 d
O1 O2- 4 a 0. 0. 0.25 1. 0 d
O2 O2- 8 h 0.2219(5) 0.7219(5) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
K1+ 1.000
Bi5+ 4.560
O2- -2.000
|
1008817.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008817.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008817
loop_
_publ_author_name
'Bordet, P'
'Loureiro, S'
'LeFloch, S'
'Capponi, J J'
'Chaillout, C'
'Chenavas, J'
'Tholence, J L'
'Antipov, E V'
'Radaelli, P G'
'Marezio, M'
_publ_section_title
;
High pressure synthesis and structure of the superconducting mercury
cuprates (Hg(1-x) M(x)) Ba2 Ca(n-1) Cu(n) O(2+2n+d) with M= C, S
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 65
_journal_page_last 68
_journal_volume 282
_journal_year 1997
_chemical_formula_analytical '(Hg0.85 (S O4)0.15) Ba2 Cu O4'
_chemical_formula_structural 'Hg0.88 Ba2 Cu O4.15 (S O4)0.18'
_chemical_formula_sum 'Ba2 Cu Hg0.88 O4.87 S0.18'
_chemical_name_systematic
;
Mercury barium copper oxide sulfate(VI) (0.88/2/1/4.15/0.18)
;
_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 3.8986(2)
_cell_length_b 3.8986(2)
_cell_length_c 9.2466(6)
_cell_volume 140.5
_refine_ls_R_factor_all 0.013
_cod_original_formula_sum 'Ba2 Cu Hg.88 O4.87 S.18'
_cod_database_code 1008817
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. 0.88 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2927(2) 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0. 0.5 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.2153(4) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.15 0 d
S1 S6+ 4 l 0. 0.139(4) 0. 0.045(2) 0 d
O4 O2- 8 p 0.330(3) 0.372(5) 0. 0.045(2) 0 d
O5 O2- 8 s 0. -0.095(5) 0.138(1) 0.045(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Cu3+ 2.900
O2- -2.000
S6+ 6.000
|
1008818.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008818
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Gautier, E'
'Gorius, M F'
'Le Floch, S'
'Perroux, M'
'Capponi, J J'
'Toulemonde, P'
'Tholence, J L'
_publ_section_title
;
Au-1212 : a new superconducting gold cuprate with Tc above 80 K
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 951
_journal_page_last 952
_journal_volume 282
_journal_year 1997
_chemical_formula_structural 'Au Ba2 (Y0.7 Ca0.3) Cu2 O7'
_chemical_formula_sum 'Au Ba2 Ca0.3 Cu2 O7 Y0.7'
_chemical_name_systematic
;
Gold barium yttrium calcium copper oxide (1/2/0.7/0.3/2/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8298(5)
_cell_length_b 3.8420(5)
_cell_length_c 12.111(1)
_cell_volume 178.2
_refine_ls_R_factor_all 0.067
_cod_original_formula_sum 'Au Ba2 Ca.3 Cu2 O7 Y.7'
_cod_database_code 1008818
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Au1 Au3+ 1 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.199(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 0.7 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.3 0 d
Cu1 Cu2+ 2 q 0. 0. 0.363(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.153(8) 1. 0 d
O2 O2- 2 s 0.5 0. 0.39(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.38(2) 1. 0 d
O4 O2- 2 k 0.19(5) 0.5 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Au3+ 3.000
Ba2+ 2.000
Y3+ 3.000
Ca2+ 2.000
Cu2+ 2.150
O2- -2.000
|
1008819.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008819
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.34'
_chemical_formula_sum 'Ba2 Cu Hg O4.34'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.34)'
_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 3.8816(1)
_cell_length_b 3.8816(1)
_cell_length_c 9.5163(3)
_cell_volume 143.4
_refine_ls_R_factor_all 0.038
_cod_database_code 1008819
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. 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2995(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.214(1) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.34(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 2.680
Ba2+ 2.000
O2- -2.000
|
1008820.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008820
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.27'
_chemical_formula_sum 'Ba2 Cu Hg O4.27'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.27)'
_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 3.8792(1)
_cell_length_b 3.8792(1)
_cell_length_c 9.5117(2)
_cell_volume 143.1
_refine_ls_R_factor_all 0.068
_cod_database_code 1008820
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. 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2991(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.212(1) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.27(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 2.540
Ba2+ 2.000
O2- -2.000
|
1008821.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008821
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.01'
_chemical_formula_sum 'Ba2 Cu Hg O4.01'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.01)'
_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 3.8776(1)
_cell_length_b 3.8776(1)
_cell_length_c 9.5005(3)
_cell_volume 142.8
_refine_ls_R_factor_all 0.077
_cod_database_code 1008821
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. 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2993(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.211(2) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.01(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu2+ 2.020
Ba2+ 2.000
O2- -2.000
|
1008822.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008822
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.27'
_chemical_formula_sum 'Ba2 Cu Hg O4.27'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.27)'
_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 3.8793(1)
_cell_length_b 3.8793(1)
_cell_length_c 9.5050(1)
_cell_volume 143.0
_refine_ls_R_factor_all 0.03
_cod_database_code 1008822
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. 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2984(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.212(2) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.27(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 2.540
Ba2+ 2.000
O2- -2.000
|
1008823.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008823
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.24'
_chemical_formula_sum 'Ba2 Cu Hg O4.24'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.24)'
_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 3.8751(1)
_cell_length_b 3.8751(1)
_cell_length_c 9.4852(1)
_cell_volume 142.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1008823
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. 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2984(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.207(1) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.24(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu2+ 2.480
Ba2+ 2.000
O2- -2.000
|
1008824.cif | #------------------------------------------------------------------------------
#$Date: 2018-03-11 22:49:40 +0200 (Sun, 11 Mar 2018) $
#$Revision: 206899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008824
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
Single-crystal growth and characterization of the superconductor
HgBa~2~CuO~4+\d~
;
_journal_coden_ASTM SUSTEF
_journal_issue 8
_journal_name_full 'Superconductor Science and Technology'
_journal_page_first 598
_journal_page_last 604
_journal_paper_doi 10.1088/0953-2048/10/8/013
_journal_volume 10
_journal_year 1997
_chemical_formula_structural 'Hg Ba2 Cu O4.31'
_chemical_formula_sum 'Ba2 Cu Hg O4.31'
_chemical_name_systematic 'Mercury barium copper oxide (1/2/1/4.31)'
_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 3.8784(1)
_cell_length_b 3.8784(1)
_cell_length_c 9.4903(1)
_cell_volume 142.8
_refine_ls_R_factor_all 0.038
_cod_database_code 1008824
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. 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2983(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.207(1) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.31(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 2.620
Ba2+ 2.000
O2- -2.000
|
1008825.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008825
loop_
_publ_author_name
'Ortega, F'
'Pope, M T'
'Evans, H T jr'
_publ_section_title
;
Tungstorhenate heteropolyanions.2.Synthesis and characterization of
enneatungstorhenates (V), -(VI), and -(VII)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2166
_journal_page_last 2169
_journal_paper_doi 10.1021/ic961142q
_journal_volume 36
_journal_year 1997
_chemical_formula_structural 'Cs5 (Re W9 O32) (H2 O)3'
_chemical_formula_sum 'Cs5 H6 O35 Re W9'
_chemical_name_systematic
;
Pentacaesium nonatungstorhenate(V) trihydrate
;
_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 100.55(1)
_cell_angle_beta 115.81(1)
_cell_angle_gamma 99.13(1)
_cell_formula_units_Z 1
_cell_length_a 10.194(1)
_cell_length_b 11.503(2)
_cell_length_c 9.682(1)
_cell_volume 967.7
_refine_ls_R_factor_all 0.083
_cod_original_formula_sum 'H6 Cs5 O35 Re W9'
_cod_database_code 1008825
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
W1 0.0187(6) 0.0008(5) 0.0061(6) 0.0111(6) 0.0019(5) 0.0194(7)
Re1 0.0187(6) 0.0008(5) 0.0061(6) 0.0111(6) 0.0019(5) 0.0194(7)
W2 0.0194(7) 0.0041(6) 0.0048(6) 0.0144(7) 0.0038(6) 0.0181(7)
Re2 0.0194(7) 0.0041(6) 0.0048(6) 0.0144(7) 0.0038(6) 0.0181(7)
W3 0.0215(7) 0.0049(6) 0.0098(6) 0.0163(7) 0.0028(6) 0.0172(7)
Re3 0.0215(7) 0.0049(6) 0.0098(6) 0.0163(7) 0.0028(6) 0.0172(7)
W4 0.0182(7) 0.0037(6) 0.0068(6) 0.0141(7) 0.0044(6) 0.0174(7)
Re4 0.0182(7) 0.0037(6) 0.0068(6) 0.0141(7) 0.0044(6) 0.0174(7)
W5 0.0227(7) 0.0024(6) 0.0111(6) 0.0168(7) 0.0038(6) 0.0174(7)
Re5 0.0227(7) 0.0024(6) 0.0111(6) 0.0168(7) 0.0038(6) 0.0174(7)
Cs1 0.0062(2) 0.0016(1) 0.0019(1) 0.0025(1) 0.0013(1) 0.0046(2)
Cs2 0.0030(1) 0.0006(1) 0.0014(1) 0.0030(1) 0.0007(1) 0.0030(1)
Cs3 0.0057(4) -0.0001(1) 0.0028(4) 0.0057(4) -0.0037(4) 0.0109(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
W1 W6+ 2 i 0.8715(1) 0.8182(1) 0.7421(1) 0.9 0 d
Re1 Re5+ 2 i 0.8715(1) 0.8182(1) 0.7421(1) 0.1 0 d
W2 W6+ 2 i 0.5086(1) 0.7602(1) 0.4880(1) 0.9 0 d
Re2 Re5+ 2 i 0.5086(1) 0.7602(1) 0.4880(1) 0.1 0 d
W3 W6+ 2 i 0.6128(1) 0.6819(1) 0.8219(1) 0.9 0 d
Re3 Re5+ 2 i 0.6128(1) 0.6819(1) 0.8219(1) 0.1 0 d
W4 W6+ 2 i 0.8190(1) 0.5263(1) 0.7265(1) 0.9 0 d
Re4 Re5+ 2 i 0.8190(1) 0.5263(1) 0.7265(1) 0.1 0 d
W5 W6+ 2 i 0.7151(1) 0.6051(1) 0.3924(1) 0.9 0 d
Re5 Re5+ 2 i 0.7151(1) 0.6051(1) 0.3924(1) 0.1 0 d
O1 O2- 2 i 0.015(3) 0.940(2) 0.828(3) 1. 0 d
O2 O2- 2 i 0.410(3) 0.856(2) 0.405(3) 1. 0 d
O3 O2- 2 i 0.598(3) 0.731(2) 0.995(3) 1. 0 d
O4 O2- 2 i 0.952(3) 0.457(2) 0.827(3) 1. 0 d
O5 O2- 2 i 0.768(3) 0.592(2) 0.246(3) 1. 0 d
O6 O2- 2 i 0.714(3) 0.881(2) 0.624(3) 1. 0 d
O7 O2- 2 i 0.797(3) 0.818(2) 0.892(3) 1. 0 d
O8 O2- 2 i 0.962(3) 0.693(2) 0.815(3) 1. 0 d
O9 O2- 2 i 0.875(3) 0.757(2) 0.547(3) 1. 0 d
O10 O2- 2 i 0.504(3) 0.765(2) 0.681(3) 1. 0 d
O11 O2- 2 i 0.748(3) 0.578(2) 0.880(3) 1. 0 d
O12 O2- 2 i 0.830(3) 0.520(2) 0.533(3) 1. 0 d
O13 O2- 2 i 0.580(3) 0.707(2) 0.340(3) 1. 0 d
O14 O2- 2 i 0.454(3) 0.540(2) 0.718(3) 1. 0 d
O15 O2- 2 i 0.650(3) 0.389(2) 0.618(3) 1. 0 d
O16 O2- 2 i 0.670(3) 0.644(2) 0.611(3) 1. 0 d
Cs1 Cs1+ 2 i 0.9828(3) 0.1952(2) 0.7643(3) 1. 0 d
Cs2 Cs1+ 2 i 0.2831(2) 0.6507(2) 0.9909(2) 1. 0 d
Cs3 Cs1+ 2 i 0.3782(8) 0.9826(7) 0.8040(12) 0.5 0 d
O17 O2- 2 i 0.827(3) 0.280(4) 0.364(6) 0.75 2 d
O18 O2- 2 i 0.708(4) 0.070(3) 0.883(3) 0.75 2 d
H1 H1+ 2 i -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Re5+ 5.000
O2- -2.000
Cs1+ 1.000
H1+ 1.000
|
1008826.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008826
loop_
_publ_author_name
'Koumina, A'
'Bacmann, M'
'Fruchart, D'
'Soubeyroux, J-L'
'Wolfers, P'
'Tobola, J'
'Kaprzyk, S'
'Niziol, S'
'Mesnaoui, M'
'Zach, R'
_publ_section_title
;
Crystallographic and magnetic properties of Fe2 P
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 177
_journal_page_last 180
_journal_paper_doi 10.1016/S0151-9107(98)80050-0
_journal_volume 23
_journal_year 1998
_chemical_formula_structural 'Fe2 P'
_chemical_formula_sum 'Fe2 P'
_chemical_name_systematic 'Iron phosphide (2/1)'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.69(6)
_cell_length_b 5.69(6)
_cell_length_c 3.458(2)
_cell_volume 97.0
_refine_ls_R_factor_all 0.06
_cod_database_code 1008826
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 3 f 0.256(8) 0. 0. 1. 0 d
Fe2 Fe0 3 g 0.596(2) 0. 0.5 1. 0 d
P1 P0 1 b 0. 0. 0.5 1. 0 d
P2 P0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
P0 0.000
|
1008827.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008827.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008827
loop_
_publ_author_name
'Boyer, L'
'Savariault, J-M'
'Carpena, J'
'Lacout, J-L'
_publ_section_title 'A neodymium-substituted britholite compound'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1057
_journal_page_last 1057
_journal_volume 54
_journal_year 1998
_chemical_compound_source 'exchanged) - synthetic'
_chemical_formula_structural 'Ca9 Nd (P O4)5 (Si O4) F1.5 O0.25'
_chemical_formula_sum 'Ca9 F1.5 Nd O24.25 P5 Si'
_chemical_name_mineral 'Britholite (N'
_chemical_name_systematic
;
Calcium neodymium phosphate(V) silicate fluoride oxide
(9/1/5/1/1.5/0.25)
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.3938(8)
_cell_length_b 9.3938(8)
_cell_length_c 6.9013(5)
_cell_volume 527.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1008827
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_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 0.0079(2) 0.0044(2) 0. 0.0070(2) 0. 0.0064(2)
Si1 0.0079(2) 0.0044(2) 0. 0.0070(2) 0. 0.0064(2)
Ca1 0.01398(13) 0.00699(6) 0. 0.01398(13) 0. 0.0073(2)
Nd1 0.01398(13) 0.00699(6) 0. 0.01398(13) 0. 0.0073(2)
Ca2 0.01385(13) 0.00603(9) 0. 0.00999(12) 0. 0.00830(13)
Nd2 0.01385(13) 0.00603(9) 0. 0.00999(12) 0. 0.00830(13)
F1 0.011(2) 0.0053(8) 0. 0.011(2) 0. 0.029(18)
O1 0.0177(7) 0.0112(6) 0. 0.0124(6) 0. 0.0129(6)
O2 0.0087(6) 0.0039(5) 0. 0.0108(6) 0. 0.0239(8)
O3 0.0305(7) 0.0149(5) -0.0089(5) 0.0156(5) -0.0053 0.0111(4)
O4 0.017(15) 0.008(7) 0. 0.017(15) 0. 0.02(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
P1 P5+ 6 h 0.39748(7) 0.36879(7) 0.25 0.8333 0 d
Si1 Si4+ 6 h 0.39748(7) 0.36879(7) 0.25 0.1667 0 d
Ca1 Ca2+ 4 f 0.3333 0.6667 0.00051(7) 0.96 0 d
Nd1 Nd3+ 4 f 0.3333 0.6667 0.00051(7) 0.04 0 d
Ca2 Ca2+ 6 h 0.23845(4) 0.99067(4) 0.25 0.86 0 d
Nd2 Nd3+ 6 h 0.23845(4) 0.99067(4) 0.25 0.14 0 d
F1 F1- 2 a 0. 0. 0.25 0.77 0 d
O1 O2- 4 e 0. 0. 0.298(4) 0.07 0 d
O2 O2- 6 h 0.3249(2) 0.4845(2) 0.25 1. 0 d
O3 O2- 6 h 0.5878(2) 0.4667(2) 0.25 1. 0 d
O4 O2- 12 i 0.3413(2) 0.2561(2) 0.0701(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Si4+ 4.000
Ca2+ 2.000
Nd3+ 3.000
F1- -1.000
O2- -2.000
|
1008828.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1008828
loop_
_publ_author_name
'Barbier, J'
'Levy, D'
_publ_section_title
;
Pb~2~Fe~2~Ge~2~O~9~, the Germanate Analogue of the Silicate Mineral
Melanotekite
;
_journal_coden_ASTM ACSCEE
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 2
_journal_page_last 5
_journal_paper_doi 10.1107/S0108270197012687
_journal_volume 54
_journal_year 1998
_chemical_formula_analytical 'Pb2.01 Fe1.82 Ge2.07 Mg0.11 O8.99'
_chemical_formula_structural 'Pb2 Fe1.78 Ge2.11 Mg0.11 O9'
_chemical_formula_sum 'Fe1.78 Ge2.11 Mg0.11 O9 Pb2'
_chemical_formula_weight 813.67
_chemical_name_systematic
'dilead(II) diiron(III) digermanium(IV) 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'
_audit_creation_method SHELXL
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1486(14)
_cell_length_b 11.163(2)
_cell_length_c 10.145(2)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 14.74
_cell_measurement_theta_min 7.35
_cell_volume 809.6(3)
_computing_cell_refinement XSCANS
_computing_data_collection 'XSCANS (Siemens, 1991)'
_computing_data_reduction XSCANS
_computing_molecular_graphics 'SHELXTL/XP (Sheldrick, 1990b)'
_computing_publication_material SHELXL93
_computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device_type 'Siemens R3m/V'
_diffrn_measurement_method \q/2\q
_diffrn_radiation_type AgK\a
_diffrn_radiation_wavelength 0.56086
_diffrn_reflns_av_R_equivalents 0.0520
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -1
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -1
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -1
_diffrn_reflns_number 4579
_diffrn_reflns_theta_max 35.10
_diffrn_reflns_theta_min 2.67
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 100
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 28.331
_exptl_absorpt_correction_T_max 0.495
_exptl_absorpt_correction_T_min 0.036
_exptl_absorpt_correction_type gaussian
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 6.675
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description '(\=110) plate'
_exptl_crystal_F_000 1405
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.025
_refine_diff_density_max 2.018
_refine_diff_density_min -4.843
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_obs 0.926
_refine_ls_goodness_of_fit_ref 0.868
_refine_ls_hydrogen_treatment noref
_refine_ls_number_parameters 81
_refine_ls_number_reflns 3665
_refine_ls_R_factor_all 0.032
_refine_ls_R_factor_gt 0.0317
_refine_ls_shift/esd_max 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^]'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.0633
_reflns_number_gt 2341
_reflns_number_total 3667
_reflns_threshold_expression F>4\s(F)
_cod_data_source_file ta1174.cif
_cod_data_source_block Pb2Fe2Ge2O9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_original_cell_volume 809.6
_cod_original_formula_sum 'Fe1.78 Ge2.11 Mg.11 O9 Pb2'
_cod_database_code 1008828
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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_refinement_flags
Pb1 Pb2+ 8 d 0.94026(3) 0.19986(3) 0.04620(3) 0.91(1) 0 d 0.01220(4) Uani P
Pb2 Pb2+ 8 d 0.0051(11) 0.2012(4) 0.0445(4) 0.09(1) 0 d 0.0536(14) Uani P
Ge1 Ge4+ 8 d 0.21729(5) -0.08545(3) 0.24996(4) 1. 0 d 0.00676(6) Uani .
Fe1 Fe3+ 4 b 0. 0.5 0. 0.893(5) 0 d 0.00753(12) Uani SP
Ge2 Ge4+ 4 b 0. 0.5 0. 0.107(5) 0 d 0.00753(12) Uani SP
Fe2 Fe3+ 4 c 0. -0.34909(6) 0.25 0.893(5) 0 d 0.0071(2) Uani SP
Mg1 Mg2+ 4 c 0. -0.34909(6) 0.25 0.107(5) 0 d 0.0071(2) Uani SP
O1 O2- 8 d 0.3503(4) 0.0149(2) 0.1615(3) 1. 0 d 0.0099(4) Uani .
O2 O2- 8 d 0.3121(5) -0.1132(2) 0.4049(3) 1. 0 d 0.0131(5) Uani .
O3 O2- 8 d 0.1791(4) -0.2232(2) 0.1725(3) 1. 0 d 0.0111(5) Uani .
O4 O2- 4 c 0. -0.0109(3) 0.25 1. 0 d 0.0191(9) Uani S
O5 O2- 8 d 0.1191(4) 0.3561(2) -0.0743(3) 1. 0 d 0.0103(4) Uani .
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 0.01686(7) 0.00126(7) -0.00156(7) 0.01011(7) 0.00081(7) 0.00963(6)
Pb2 0.128(4) -0.029(2) 0.011(2) 0.0196(11) -0.0004(9) 0.0135(10)
Ge1 0.0071(1) -0.00105(10) 0.00005(12) 0.0065(1) 0.0003(1) 0.0066(1)
Fe1 0.0099(3) 0.0001(2) -0.0008(2) 0.0067(2) -0.0005(2) 0.0060(2)
Ge2 0.0099(3) 0.0001(2) -0.0008(2) 0.0067(2) -0.0005(2) 0.0060(2)
Fe2 0.0092(3) 0. 0.0002(3) 0.0065(3) 0. 0.0055(3)
Mg1 0.0092(3) 0. 0.0002(3) 0.0065(3) 0. 0.0055(3)
O1 0.0115(11) -0.0030(8) 0.0029(9) 0.0088(9) -0.0004(8) 0.0094(10)
O2 0.0206(14) -0.0035(9) -0.0051(10) 0.0104(10) 0.0017(8) 0.0084(10)
O3 0.0164(13) -0.0032(8) 0.0019(10) 0.0074(9) -0.0010(7) 0.0096(10)
O4 0.008(2) 0. 0.001(2) 0.0099(14) 0. 0.039(3)
O5 0.0097(11) 0.0008(9) -0.0004(9) 0.0121(10) 0.0011(8) 0.0093(10)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pb2+ 2.000 O 0.0056 0.0036
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge4+ 4.000 Mg 0.0298 0.0220
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe3+ 3.000 Fe 0.2886 0.5448
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg2+ 2.000 Ge 0.3016 1.1903
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O2- -2.000 Pb -1.1676 6.9287
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Pb1 O3 6_666 5_655 87.70(10) no
O2 Pb1 O5 6_666 4 80.29(10) no
O3 Pb1 O5 5_655 4 78.27(10) no
O2 Pb1 O5 6_666 1_655 71.27(10) no
O3 Pb1 O5 5_655 1_655 69.56(9) no
O5 Pb1 O5 4 1_655 137.28(8) no
O5 Pb2 O2 1_655 6_666 71.3(2) no
O5 Pb2 O3 1_655 5_655 69.9(2) no
O2 Pb2 O3 6_666 5_655 79.5(2) no
O5 Pb2 O3 1_655 8_765 73.7(2) no
O2 Pb2 O3 6_666 8_765 95.8(2) no
O3 Pb2 O3 5_655 8_765 142.9(2) no
O1 Ge O2 . . 111.81(14) yes
O1 Ge O3 . . 115.09(13) yes
O2 Ge O3 . . 108.10(13) yes
O1 Ge O4 . . 100.35(13) yes
O2 Ge O4 . . 115.30(11) yes
O3 Ge O4 . . 106.14(14) yes
O1 M1 O1 8_665 4_455 180.0 yes
O1 M1 O5 8_665 . 98.80(11) yes
O1 M1 O5 4_455 . 81.20(11) yes
O1 M1 O5 8_665 5_565 81.20(11) no
O1 M1 O5 4_455 5_565 98.80(11) no
O5 M1 O5 . 5_565 180.0 yes
O1 M1 O2 8_665 2_554 89.07(12) yes
O1 M1 O2 4_455 2_554 90.93(12) yes
O5 M1 O2 . 2_554 92.23(12) yes
O5 M1 O2 5_565 2_554 87.77(12) yes
O1 M1 O2 8_665 6_566 90.93(12) no
O1 M1 O2 4_455 6_566 89.07(12) no
O5 M1 O2 . 6_566 87.77(12) no
O5 M1 O2 5_565 6_566 92.23(12) no
O2 M1 O2 2_554 6_566 180.0 yes
O5 M2 O5 7_556 5 175.5(2) yes
O5 M2 O3 7_556 . 95.94(12) yes
O5 M2 O3 5 . 87.14(12) yes
O5 M2 O3 7_556 3 87.14(12) no
O5 M2 O3 5 3 95.94(12) yes
O3 M2 O3 . 3 93.8(2) yes
O5 M2 O1 7_556 6_556 78.60(11) yes
O5 M2 O1 5 6_556 98.04(11) yes
O3 M2 O1 . 6_556 172.68(11) yes
O3 M2 O1 3 6_556 90.77(11) yes
O5 M2 O1 7_556 8_655 98.04(11) no
O5 M2 O1 5 8_655 78.60(11) no
O3 M2 O1 . 8_655 90.77(11) no
O3 M2 O1 3 8_655 172.68(11) no
O1 M2 O1 6_556 8_655 85.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 O2 6_666 2.333(3) yes
Pb1 O3 5_655 2.391(3) yes
Pb1 O5 4 2.396(3) yes
Pb1 O5 1_655 2.484(3) yes
Pb1 O4 1_655 3.161(3) yes
Pb1 O2 7_655 3.171(3) yes
Pb1 O3 8_765 3.127(3) yes
Pb1 Pb2 1_555 0.464(7) yes
Pb1 Pb2 4_455 3.427(7) yes
Pb2 O5 1_655 2.259(5) yes
Pb2 O2 6_666 2.542(7) yes
Pb2 O3 5_655 2.577(7) yes
Pb2 O3 8_765 2.737(8) yes
Pb2 O4 1_655 3.155(3) yes
Pb2 O2 7_655 2.791(3) yes
Pb2 O3 8_765 2.737(3) yes
Ge O1 . 1.722(3) yes
Ge O2 . 1.739(3) yes
Ge O3 . 1.748(3) yes
Ge O4 . 1.762(2) yes
M1 O1 8_665 1.964(3) yes
M1 O1 4_455 1.964(3) yes
M1 O5 . 1.969(3) yes
M1 O5 5_565 1.969(3) yes
M1 O2 2_554 2.082(3) yes
M1 O2 6_566 2.082(3) yes
M2 O5 7_556 1.977(3) yes
M2 O5 5 1.977(3) yes
M2 O3 . 2.058(3) yes
M2 O3 3 2.058(3) yes
M2 O1 6_556 2.063(3) yes
M2 O1 8_655 2.063(3) yes
O1 M1 4 1.964(3) no
O1 M2 6_666 2.063(3) no
O2 M1 2 2.082(3) no
O2 Pb1 6_556 2.333(3) no
O2 Pb2 6_556 2.542(7) no
O3 Pb1 5_655 2.391(3) no
O3 Pb2 5_655 2.577(7) no
O3 Pb2 8_755 2.737(8) no
O4 Ge . 1.762(2) yes
O4 Ge 3_555 1.762(2) yes
O4 Pb1 1_4555 3.161(3) yes
O4 Pb1 3_655 3.161(3) yes
O4 Pb2 1_4555 3.155(3) yes
O4 Pb2 3_655 3.155(3) yes
O5 M2 5 1.977(3) no
O5 Pb2 1_455 2.259(5) no
O5 Pb1 4_455 2.396(3) no
O5 Pb1 1_455 2.484(3) no
|
1008829.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008829
loop_
_publ_author_name
'Levy, D'
'Barbier, J'
_publ_section_title 'A sanidine feldspar analogue: K Fe Ge3 O8'
_journal_coden_ASTM ACSCEE
_journal_issue 8
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1
_journal_page_last 1
_journal_volume 54
_journal_year 1998
_chemical_formula_structural 'K Fe (Ge3 O8)'
_chemical_formula_sum 'Fe Ge3 K O8'
_chemical_name_systematic 'Potassium iron trigermanate'
_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 115.867(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8978(3)
_cell_length_b 13.7057(4)
_cell_length_c 7.5532(2)
_cell_volume 828.8
_refine_ls_R_factor_all 0.053
_cod_database_code 1008829
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ge1 0.02300(15) -0.00664(10) 0.01084(10) 0.02721(15) -0.00368(9) 0.01810(13)
Fe1 0.02300(15) -0.00664(10) 0.01084(10) 0.02721(15) -0.00368(9) 0.01810(13)
Ge2 0.02142(14) -0.00114(9) 0.00925(10) 0.02167(13) 0.00040(9) 0.02121(13)
Fe2 0.02142(14) -0.00114(9) 0.00925(10) 0.02167(13) 0.00040(9) 0.02121(13)
K1 0.0265(4) 0. 0.0100(4) 0.0546(6) 0. 0.0410(5)
O1 0.047(2) 0. 0.0211(13) 0.0354(14) 0. 0.0266(13)
O2 0.0293(15) 0. 0.0104(14) 0.0266(13) 0. 0.051(2)
O3 0.0436(15) -0.0261(14) 0.0310(13) 0.083(2) -0.0153(14) 0.0488(15)
O4 0.0326(12) -0.0042(9) 0.0170(11) 0.0344(12) -0.011(1) 0.0570(15)
O5 0.0468(14) 0.0098(11) 0.0037(9) 0.0489(14) 0.0001(9) 0.0230(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
Ge1 Ge4+ 8 j 0.00486(4) 0.18228(2) 0.22320(4) 0.684(3) 0 d
Fe1 Fe3+ 8 j 0.00486(4) 0.18228(2) 0.22320(4) 0.316(3) 0 d
Ge2 Ge4+ 8 j 0.70010(4) 0.11704(2) 0.34405(4) 0.816(3) 0 d
Fe2 Fe3+ 8 j 0.70010(4) 0.11704(2) 0.34405(4) 0.184(3) 0 d
K1 K1+ 4 i 0.27560(13) 0. 0.1361(2) 1. 0 d
O1 O2- 4 g 0. 0.1390(2) 0. 1. 0 d
O2 O2- 4 i 0.6111(4) 0. 0.2836(5) 1. 0 d
O3 O2- 8 j 0.8144(4) 0.1388(3) 0.2112(5) 1. 0 d
O4 O2- 8 j 0.0198(3) 0.3097(2) 0.2588(4) 1. 0 d
O5 O2- 8 j 0.1827(4) 0.1231(2) 0.4020(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Fe3+ 3.000
K1+ 1.000
O2- -2.000
|
1008830.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008830
loop_
_publ_author_name
'Berthet, G'
'Joubert, J C'
'Bertaut, E F'
_publ_section_title
;
Vacancies ordering in new metastable orthophosphates (Co3 ) P2 O8 and
(Mg3 ) P2 O8 with olivin-related structure
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 98
_journal_page_last 105
_journal_volume 136
_journal_year 1972
_chemical_formula_structural 'Mg3 (P O4)2'
_chemical_formula_sum 'Mg3 O8 P2'
_chemical_name_systematic 'Magnesium phosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2bc'
_symmetry_space_group_name_H-M 'P 1 1 21/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.99
_cell_formula_units_Z 2
_cell_length_a 5.911(20)
_cell_length_b 10.214(30)
_cell_length_c 4.734(20)
_cell_volume 285.8
_refine_ls_R_factor_all 0.12
_cod_database_code 1008830
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
Mg1 Mg2+ 2 d 0.5 0. 0. 1. 0 d
Mg2 Mg2+ 4 e 0.263(8) 0.277(8) -0.023(8) 1. 0 d
P1 P5+ 4 e 0.242(8) 0.103(8) 0.426(8) 1. 0 d
O1 O2- 4 e 0.266(8) 0.079(8) 0.746(8) 1. 0 d
O2 O2- 4 e 0.239(8) 0.453(8) 0.202(8) 1. 0 d
O3 O2- 4 e 0.059(8) 0.190(8) 0.350(8) 1. 0 d
O4 O2- 4 e 0.439(8) 0.145(8) 0.272(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
P5+ 5.000
O2- -2.000
|
1008831.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008831.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008831
loop_
_publ_author_name
'Wilhelmi, K A'
'Lagervall, E'
'Muller, O'
_publ_section_title 'On the crystal structure of Nd4 Re2 O11'
_journal_coden_ASTM ACSAA4
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first 3406
_journal_page_last 3408
_journal_paper_doi 10.3891/acta.chem.scand.24-3406
_journal_volume 24
_journal_year 1970
_chemical_formula_structural 'Nd4 Re2 O11'
_chemical_formula_sum 'Nd4 O11 Re2'
_chemical_name_systematic 'Neodymium rhenium oxide (4/2/11)'
_space_group_IT_number 86
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4bc'
_symmetry_space_group_name_H-M 'P 42/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.676(2)
_cell_length_b 12.676(2)
_cell_length_c 5.601(1)
_cell_volume 900.0
_exptl_crystal_density_meas 8.14
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'P 42/n Z'
_cod_database_code 1008831
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
y,1/2-x,1/2-z
1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 8 g 0.1840(1) 0.1182(1) 0.9979(2) 1. 0 d
Nd2 Nd3+ 8 g 0.1107(1) 0.8064(1) 0.1030(2) 1. 0 d
Re1 Re5+ 8 g 0.0247(1) 0.9130(1) 0.5707(1) 1. 0 d
O1 O2- 8 g 0.0301(10) 0.1938(9) 0.2009(21) 1. 0 d
O2 O2- 8 g 0.0013(9) 0.4086(9) 0.1937(22) 1. 0 d
O3 O2- 8 g 0.0415(10) 0.6291(9) 0.2905(22) 1. 0 d
O4 O2- 8 g 0.1484(10) 0.8032(11) 0.4943(26) 1. 0 d
O5 O2- 8 g 0.4559(10) 0.340(1) 0.6868(24) 1. 0 d
O6 O2- 2 a 0.25 0.25 0.25 1. 0 d
O7 O2- 2 b 0.25 0.25 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Re5+ 5.000
O2- -2.000
|
1008832.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008832.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008832
loop_
_publ_author_name
'Samaras, D'
'Collomb, A'
'Joubert, J C'
_publ_section_title
;
Determination des structures de deux ferrite mixtes nouveaux de formule
Ba La2 Fe2 O7 et Sr Tb2 Fe2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 337
_journal_page_last 348
_journal_paper_doi 10.1016/0022-4596(73)90142-4
_journal_volume 7
_journal_year 1973
_chemical_formula_structural 'Sr Tb2 Fe2 O7'
_chemical_formula_sum 'Fe2 O7 Sr Tb2'
_chemical_name_systematic 'Strontium diterbium diiron(III) oxide'
_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 5.5065
_cell_length_b 5.5065
_cell_length_c 19.659
_cell_volume 596.1
_refine_ls_R_factor_all 0.02
_cod_database_code 1008832
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
Sr1 Sr2+ 4 f 0.264(2) 0.264(2) 0. 1. 0 d
Tb1 Tb3+ 8 j 0.276(1) 0.276(1) 0.1823(3) 1. 0 d
Fe1 Fe3+ 8 j 0.248(4) 0.248(4) 0.4006(9) 1. 0 d
O1 O2- 4 g 0.784(16) 0.784(16) 0.5 1. 0 d
O2 O2- 8 j 0.207(9) 0.207(9) 0.285(3) 1. 0 d
O3 O2- 8 h 0. 0.5 0.126(4) 1. 0 d
O4 O2- 4 e 0. 0. 0.108(9) 1. 0 d
O5 O2- 4 e 0. 0. 0.408(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Tb3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1008833.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008833
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure d'un phosphate tellurate de sodium: Te (O H)6 Na2 H P O4 Na
H2 P O4
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2405
_journal_page_last 2406
_journal_paper_doi 10.1107/S0567740880008850
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Na3 (Te (O H)6) H3 (P O4)2'
_chemical_formula_sum 'H9 Na3 O14 P2 Te'
_chemical_name_systematic
;
Trisodium hexahydroxotellurate trihydrogenbis(phosphate)
;
_space_group_IT_number 182
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 182
_symmetry_space_group_name_Hall 'P 6c 2c'
_symmetry_space_group_name_H-M 'P 63 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.883(5)
_cell_length_b 7.883(5)
_cell_length_c 10.863(9)
_cell_volume 584.6
_refine_ls_R_factor_all 0.02
_cod_database_code 1008833
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
Na1 Na1+ 6 h 0.5292(3) 0.0583(3) 0.25 1. 0 d
Te1 Te6+ 2 b 0. 0. 0.25 1. 0 d
P1 P5+ 4 f 0.6667 0.3333 0.52169(9) 1. 0 d
O1 O2- 12 i 0.2090(3) 0.0126(4) 0.3482(2) 1. 1 d
O2 O2- 4 f 0.6667 0.3333 0.3833(3) 1. 1 d
O3 O2- 12 i 0.6469(3) 0.1401(3) 0.5759(2) 1. 1 d
H1 H1+ 4 f -1. -1. -1. 4.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Te6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008834.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008834
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Structure cristalline de la phase $-beta-K Er2 F7. Composes isotypes
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/0022-4596(80)90406-5
_journal_volume 34
_journal_year 1980
_chemical_formula_structural 'K Er2 F7'
_chemical_formula_sum 'Er2 F7 K'
_chemical_name_systematic 'Potassium dierbium fluoride - $-beta'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.82
_cell_length_b 13.333
_cell_length_c 7.816
_cell_volume 1231.8
_refine_ls_R_factor_all 0.042
_cod_database_code 1008834
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0.08394(29) 0.09501(29) -0.00083(196) 1. 0 d
K2 K1+ 4 a 0.43428(57) 0.06870(67) -0.02025(129) 1. 0 d
Er1 Er3+ 4 a -0.00576(3) 0.74205(3) 0.00771(35) 1. 0 d
Er2 Er3+ 4 a 0.25564(10) 0.33715(8) 0.78143(15) 1. 0 d
Er3 Er3+ 4 a 0.24307(9) 0.83579(8) 0.73383(15) 1. 0 d
Er4 Er3+ 4 a 0.20963(3) 0.06215(3) 0.50825(39) 1. 0 d
F1 F1- 4 a 0.1616(7) 0.4204(9) 0.0076(21) 1. 0 d
F2 F1- 4 a 0.1744(20) 0.2021(18) 0.6619(32) 1. 0 d
F3 F1- 4 a 0.2831(15) 0.5016(15) 0.2721(20) 1. 0 d
F4 F1- 4 a 0.2204(14) 0.0028(6) 0.2421(17) 1. 0 d
F5 F1- 4 a 0.2431(7) 0.2338(7) 0.0096(41) 1. 0 d
F6 F1- 4 a 0.3647(6) 0.4044(5) 0.0026(38) 1. 0 d
F7 F1- 4 a 0.3124(9) 0.3374(8) 0.5132(25) 1. 0 d
F8 F1- 4 a 0.4289(13) 0.2679(17) 0.7656(19) 1. 0 d
F9 F1- 4 a 0.0887(8) 0.3699(10) 0.6828(16) 1. 0 d
F10 F1- 4 a 0.3764(6) 0.1245(11) 0.5089(35) 1. 0 d
F11 F1- 4 a 0.0245(9) 0.0886(7) 0.4925(27) 1. 0 d
F12 F1- 4 a 0.1640(12) 0.1963(10) 0.3342(20) 1. 0 d
F13 F1- 4 a 0.4252(14) 0.2660(12) 0.2589(21) 1. 0 d
F14 F1- 4 a 0.0851(22) 0.3843(13) 0.3369(35) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Er3+ 3.000
F1- -1.000
|
1008835.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008835.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008835
loop_
_publ_author_name
'Schwab, A M'
'Bertaut, E F'
_publ_section_title
;
Structure du boroaluminate B2 O3 Al2 O3 (Ni O)4
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 255
_journal_page_last 257
_journal_volume 93
_journal_year 1970
_chemical_formula_structural 'Ni4 B2 Al2 O10'
_chemical_formula_sum 'Al2 B2 Ni4 O10'
_chemical_name_systematic 'Dinickel diboron aluminium oxide'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.2
_cell_length_b 12.2
_cell_length_c 2.99
_cell_volume 335.6
_refine_ls_R_factor_all 0.17
_cod_database_code 1008835
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 2 b 0. 0. 0.5 0.6667 0 d
Ni2 Ni2+ 2 c 0.5 0. 0. 0.6667 0 d
Ni3 Ni2+ 4 h 0. 0.283 0.5 0.6667 0 d
Ni4 Ni2+ 4 g 0.244 0.115 0. 0.6667 0 d
B1 B3+ 4 g 0.264 0.363 0. 1. 0 d
Al1 Al3+ 2 b 0. 0. 0.5 0.3333 0 d
Al2 Al3+ 2 c 0.5 0. 0. 0.3333 0 d
Al3 Al3+ 4 h 0. 0.283 0.5 0.3333 0 d
Al4 Al3+ 4 g 0.244 0.115 0. 0.3333 0 d
O1 O2- 4 g 0.147 -0.047 0. 1. 0 d
O2 O2- 4 h 0.123 0.14 0.5 1. 0 d
O3 O2- 4 g 0.113 0.362 0. 1. 0 d
O4 O2- 4 h 0.389 0.083 0.5 1. 0 d
O5 O2- 4 g 0.353 0.271 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
B3+ 3.000
Al3+ 3.000
O2- -2.000
|
1008836.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008836
loop_
_publ_author_name
'Michel, C'
'Buisson, G'
'Bertaut, E F'
_publ_section_title 'Structure de Y2 Si O5'
_journal_coden_ASTM CHDBAN
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie B
;
_journal_page_first 397
_journal_page_last 399
_journal_volume 264
_journal_year 1967
_chemical_formula_structural 'Y2 Si O5'
_chemical_formula_sum 'O5 Si Y2'
_chemical_name_systematic 'Yttrium silicate oxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2b'
_symmetry_space_group_name_H-M 'B 1 1 2/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 122.25
_cell_formula_units_Z 8
_cell_length_a 14.59
_cell_length_b 10.52
_cell_length_c 6.82
_cell_volume 885.3
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.114
_cod_duplicate_entry 1001838
_cod_database_code 1008836
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
1/2+x,y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,-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
Y1 Y3+ 8 f 0.537(1) -0.031(1) 0.241(2) 1. 0 d
Y2 Y3+ 8 f 0.357(1) -0.335(2) 0.880(2) 1. 0 d
Si1 Si4+ 8 f 0.316(3) -0.304(5) 0.414(6) 1. 0 d
O1 O2- 8 f 0.374(6) -0.334(10) 0.213(13) 1. 0 d
O2 O2- 8 f 0.407(6) -0.156(10) 0.492(10) 1. 0 d
O3 O2- 8 f 0.204(6) -0.325(10) 0.372(10) 1. 0 d
O4 O2- 8 f 0.312(6) -0.404(10) 0.594(10) 1. 0 d
O5 O2- 8 f 0.519(6) -0.106(10) 0.915(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Si4+ 4.000
O2- -2.000
|
1008837.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008837
loop_
_publ_author_name
'le Fur, Y.'
'Al\'eonard, S.'
'Gorius, M. F.'
'Roux, M. T.'
_publ_section_title
;
Structure des phases de type \a-KEr~2~F~7~
;
_journal_coden_ASTM ACBCAR
_journal_issue 5
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 1431
_journal_page_last 1436
_journal_paper_doi 10.1107/S0567740882006098
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'K Ho2 F7'
_chemical_formula_sum 'F7 Ho2 K'
_chemical_name_systematic 'Potassium diholmium fluoride'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 125.33(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.287(6)
_cell_length_b 8.004(3)
_cell_length_c 11.950(4)
_cell_volume 1114.9
_refine_ls_R_factor_all 0.033
_cod_database_code 1008837
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ho1 Ho3+ 4 b 0.4869(2) 0.24044(7) 0. 1. 0 d
Ho2 Ho3+ 2 a 0.75 0. 0.6814(4) 1. 0 d
Ho3 Ho3+ 4 b 0.9926(3) 0.7623(2) 0.6819(3) 1. 0 d
Ho4 Ho3+ 4 b 0.4877(3) 0.2633(2) 0.3182(2) 1. 0 d
Ho5 Ho3+ 2 a 0.2315(1) 0. 0.3239(3) 1. 0 d
K1 K1+ 2 a 0.2195(5) 0. 0.6553(7) 1. 0 d
K2 K1+ 2 a 0.2532(5) 0. 0.0131(9) 1. 0 d
K3 K1+ 2 a 0.2538(9) 0.5 0.3507(9) 1. 0 d
K4 K1+ 2 a 0.2289(9) 0.5 -0.0288(9) 1. 0 d
F1 F1- 4 b 0.095(1) 0.239(2) 0.919(1) 1. 0 d
F2 F1- 4 b 0.392(1) 0.270(2) 0.089(2) 1. 0 d
F3 F1- 4 b 0.112(1) 0.232(1) 0.244(1) 1. 0 d
F4 F1- 2 a 0.391(2) 0.5 0.253(2) 1. 0 d
F5 F1- 2 a 0.388(2) 0. 0.936(1) 1. 0 d
F6 F1- 2 a 0.374(1) 0.5 0.613(1) 1. 0 d
F7 F1- 4 b 0.151(2) 0.331(2) 0.501(2) 1. 0 d
F8 F1- 4 b 0.377(1) 0.261(2) 0.774(1) 1. 0 d
F9 F1- 2 a 0.099(1) 0. 0.376(2) 1. 0 d
F10 F1- 2 a 0.102(1) 0.5 0.085(1) 1. 0 d
F11 F1- 4 b 0.327(1) 0.165(2) 0.502(2) 1. 0 d
F12 F1- 4 b 0.169(1) 0.327(2) 0.739(2) 1. 0 d
F13 F1- 4 b 0.321(1) 0.169(2) 0.258(1) 1. 0 d
F14 F1- 2 a 0.488(1) 0. 0.254(2) 1. 0 d
F15 F1- 2 a 0.499(1) 0. 0.731(1) 1. 0 d
F16 F1- 4 b 0.489(2) 0.321(1) 0.498(3) 1. 0 d
F17 F1- 2 a 0.389(1) 0.5 0.907(2) 1. 0 d
F18 F1- 2 a 0.101(2) 0. 0.753(3) 1. 0 d
F19 F1- 2 a 0.101(1) 0. 0.081(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
K1+ 1.000
F1- -1.000
|
1008838.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008838
loop_
_publ_author_name
'Bertaut, E F'
'Bassi, G'
'Buisson, G'
'Chappert, J'
'Delapalme, A'
'Pauthenet, R'
'Rebouillat, H P'
'Aleonard, R'
_publ_section_title
;
Etude par effet Moessbauer, rayons X, diffraction neutronique et
mesures magnetiques de Fe1.15 Ga.85 O3
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 433
_journal_page_last 448
_journal_paper_doi 10.1051/jphys:01966002707-8043300
_journal_volume 27
_journal_year 1966
_chemical_formula_structural 'Fe1.15 Ga.85 O3'
_chemical_formula_sum 'Fe1.15 Ga0.85 O3'
_chemical_name_systematic 'Iron(III) gallium oxide (1.15/.85/3)'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2n -2ac'
_symmetry_space_group_name_H-M 'P c 21 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.75
_cell_length_b 9.4
_cell_length_c 5.07
_cell_volume 417.0
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Fe1.15 Ga.85 O3'
_cod_database_code 1008838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 a -0.035(6) 0.124 0.670(15) 0.9 0 d
Fe2 Fe3+ 4 a -0.157(6) 0.327 0.180(15) 0.87 0 d
Fe3 Fe3+ 4 a 0.161(3) 0.100(3) 0.18(1) 0.54 0 d
Ga1 Ga3+ 4 a 0.161(3) 0.100(3) 0.18(1) 0.46 0 d
Ga2 Ga3+ 4 a -0.150(3) -0.086(3) 0.17(1) 1. 0 d
Ga3 Ga3+ 4 a -0.035(6) 0.124 0.670(15) 0.1 0 d
Ga4 Ga3+ 4 a -0.157(6) 0.327 0.180(15) 0.13 0 d
O1 O2- 4 a 0.061(20) -0.02(2) 0.01(4) 1. 0 d
O2 O2- 4 a 0.18(2) .00(2) 0.52(4) 1. 0 d
O3 O2- 4 a 0.17(2) 0.49(2) 0.50(4) 1. 0 d
O4 O2- 4 a .00(2) 0.23(2) 0.35(4) 1. 0 d
O5 O2- 4 a 0.16(2) 0.20(2) -0.17(4) 1. 0 d
O6 O2- 4 a 0.19(2) 0.78(2) 0.14(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ga3+ 3.000
O2- -2.000
|
1008839.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008839
loop_
_publ_author_name
'Bertaut, E F'
'Patrat, G'
_publ_section_title
;
Structure de Li Ga Ti O4, nouveau type d'ordre dans les spinelles
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 586
_journal_page_last 589
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'Ga Li Ti O4'
_chemical_formula_sum 'Ga Li O4 Ti'
_chemical_name_systematic 'Gallium lithium titanium oxide'
_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 12
_cell_length_a 5.862
_cell_length_b 17.586
_cell_length_c 8.29
_cell_volume 854.6
_cod_database_code 1008839
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 8 h 0. 0.167 0.5 0.25 0 d
Ga2 Ga3+ 8 g 0.25 0.083 0.25 0.25 0 d
Ga3 Ga3+ 8 h 0. 0.083 0.875 1. 0 d
Ti1 Ti4+ 8 h 0. 0.167 0.5 0.75 0 d
Ti2 Ti4+ 8 g 0.25 0.083 0.25 0.75 0 d
Li1 Li1+ 4 b 0. 0. 0.5 1. 0 d
Li2 Li1+ 4 d 0.25 0.25 0.75 1. 0 d
Li3 Li1+ 4 d 0.75 0.25 0.75 1. 0 d
O1 O2- 16 j 0.24 0.4 0. 1. 0 d
O2 O2- 8 h 0. 0. 0.25 1. 0 d
O3 O2- 8 h 0. 0.167 0.25 1. 0 d
O4 O2- 8 h 0. 0.167 0.75 1. 0 d
O5 O2- 8 i 0.25 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
Ti4+ 4.000
Li1+ 1.000
O2- -2.000
|
1008840.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008840
loop_
_publ_author_name
'Boudjada, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure cristalline de Ag4 H4 As4 O14: Un nouvel exemple d'anion As4
O14
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 76
_journal_page_last 82
_journal_paper_doi 10.1016/0022-4596(84)90317-7
_journal_volume 51
_journal_year 1984
_chemical_formula_structural 'Ag4 H4 As4 O14'
_chemical_formula_sum 'Ag4 As4 H4 O14'
_chemical_name_systematic
;
Tetrasilver tetrahydrogen 14-oxotetraarsenate
;
_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 109.30(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.839(5)
_cell_length_b 12.428(5)
_cell_length_c 6.556(2)
_cell_volume 602.8
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H4 Ag4 As4 O14'
_cod_database_code 1008840
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
Ag1 Ag1+ 4 e 0.0229(1) 0.22146(9) 0.1322(1) 1. 0 d
Ag2 Ag1+ 4 e 0.1721(1) 0.54274(8) 0.2442(2) 1. 0 d
As1 As5+ 4 e 0.4414(1) 0.29249(8) 0.1147(1) 1. 0 d
As2 As5+ 4 e 0.6634(1) 0.50301(8) 0.1695(1) 1. 0 d
O1 O2- 4 e 0.4313(9) 0.5530(6) 0.106(1) 1. 0 d
O2 O2- 4 e 0.7221(10) 0.5628(6) 0.433(1) 1. 0 d
O3 O2- 4 e 0.8831(9) 0.4534(7) 0.195(1) 1. 0 d
O4 O2- 4 e 0.6068(9) 0.3759(6) 0.282(1) 1. 0 d
O5 O2- 4 e 0.272(1) 0.3712(6) -0.053(1) 1. 0 d
O6 O2- 4 e 0.522(1) 0.2097(6) -0.029(1) 1. 0 d
O7 O2- 4 e 0.3503(10) 0.2306(6) 0.282(1) 1. 0 d
H1 H1+ 2 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
As5+ 5.000
O2- -2.000
H1+ 1.000
|
1008841.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008841
loop_
_publ_author_name
'Obradors, X'
'Collomb, A'
'Pernet, M'
'Samaras, D'
'Joubert, J C'
_publ_section_title
;
X-ray analysis of the structural and dynamic properties of Ba Fe12 O19
hexagonal ferrite at room temperature
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 171
_journal_page_last 181
_journal_paper_doi 10.1016/0022-4596(85)90054-4
_journal_volume 56
_journal_year 1985
_chemical_formula_structural 'Ba Fe12 O19'
_chemical_formula_sum 'Ba Fe12 O19'
_chemical_name_systematic 'Barium dodecairon(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 5.8920(1)
_cell_length_b 5.8920(1)
_cell_length_c 23.183(1)
_cell_volume 697.0
_refine_ls_R_factor_all 0.016
_cod_database_code 1008841
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.25733(4) 0.5 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 1. 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 1. 0 d
Fe5 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31294(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 0.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008842.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008842
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-xBixOxF2-x Locality: synthetic
;
_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_compound_source synthetic
_chemical_formula_structural 'Bi O F'
_chemical_formula_sum 'Bi F O'
_chemical_name_mineral Zavaritskite
_chemical_name_systematic 'Bismuth oxide fluoride'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M 'P 4/n m m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.756
_cell_length_b 3.756
_cell_length_c 6.234
_cell_volume 87.9
_database_code_amcsd 0015507
_exptl_crystal_density_diffrn 9.213
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1008842
loop_
_space_group_symop_operation_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
-y,x,-z
y,-x,-z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
y,x,-z
-y,-x,-z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F1 3.65(17) 0. 0. 3.65(17) 0. 0.48(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
Bi1 Bi3+ 2 c 0. 0.5 0.2077(4) 1. 0 d
F1 F1- 2 c 0. 0.5 0.6524(7) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
F1- -1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015507
|
1008843.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008843
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Mikou, A'
'Pezat, M'
'Darriet, B'
'Hagenmuller, P'
_publ_section_title
;
Etude structurale du systeme Mg2 Ni - H2: II - La variete haute
temperature de Mg2 Ni H4 de symetrie cubique
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 969
_journal_page_last 978
_journal_paper_doi 10.1016/0025-5408(84)90209-5
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D4'
_chemical_formula_sum 'D4 Mg2 Ni'
_chemical_name_systematic 'Dimagnesium nickel tetradeuteride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.5247(3)
_cell_length_b 6.5247(3)
_cell_length_c 6.5247(3)
_cell_volume 277.8
_refine_ls_R_factor_all 0.083
_cod_database_code 1008843
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_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
D1 8.5(1) 0. 0. 7.4(5) 10.4(7) 7.4(5)
D2 5. 0. 0. 5. 0. 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
Mg1 Mg0 8 c 0.25 0.25 0.25 1. 0 d
Ni1 Ni0 4 a 0. 0. 0. 1. 0 d
D1 D0 48 h 0.215(4) 0.215 0. 0.08 0 d
D2 D0 24 e 0.195(4) 0. 0. 0.507 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg0 0.000
Ni0 0.000
D0 0.000
|
1008844.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008844
loop_
_publ_author_name
'Andriamihaja, A'
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
_publ_section_title
;
Evolution structurale de la solution solide Sb2 Te(3-x) Se(x) (O < X <
2) dans le systeme Sb2 Te3 - Sb2 Se3
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 357
_journal_page_last 368
_journal_volume 22
_journal_year 1985
_chemical_formula_structural 'Sb2 Te Se2'
_chemical_formula_sum 'Sb2 Se2 Te'
_chemical_name_systematic 'Diantimony telluride diselenide'
_space_group_IT_number 160
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_space_group_name_H-M 'R 3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.112(1)
_cell_length_b 4.112(1)
_cell_length_c 29.495(6)
_cell_volume 431.9
_exptl_crystal_density_meas 6.1
_refine_ls_R_factor_all 0.0502
_cod_original_sg_symbol_H-M 'R 3 m H'
_cod_database_code 1008844
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.010(2) 0.005(1) 0. 0.010(2) 0. 0.024(4)
Sb2 0.009(2) 0.005(1) 0. 0.009(2) 0. 0.024(4)
Te1 0.008(2) 0.004(1) 0. 0.008(2) 0. 0.029(5)
Se1 0.004(2) 0.002(1) 0. 0.004(2) 0. 0.017(5)
Se2 0.007(1) 0.003(1) 0. 0.007(1) 0. 0.017(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
Sb1 Sb3+ 3 a 0. 0. 0.39 1. 0 d
Sb2 Sb3+ 3 a 0. 0. 0.5988(2) 1. 0 d
Te1 Te2- 3 a 0. 0. 0.2080(3) 1. 0 d
Se1 Se2- 3 a 0. 0. 0.7790(5) 1. 0 d
Se2 Se2- 3 a 0. 0. -0.0049(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Te2- -2.000
Se2- -2.000
|
1008845.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008845
loop_
_publ_author_name
'Lucazeau, G'
'Barj, M'
'Soubeyroux, J L'
'Dianoux, A J'
'Delmas, C'
_publ_section_title
;
Neutron scattering and diffraction study of Na3 Cr2 P3 O12, Na Zr2 P3
O12 and Na3 Zr Mg P3 O12
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 959
_journal_page_last 963
_journal_volume 1819
_journal_year 1986
_chemical_formula_structural 'Na3 Cr2 P3 O12'
_chemical_formula_sum 'Cr2 Na3 O12 P3'
_chemical_name_systematic 'Sodium chromium phosphorus oxide (3/2/3/12)'
_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 8.6548(2)
_cell_length_b 8.6548(2)
_cell_length_c 21.82178(60)
_cell_volume 1415.6
_refine_ls_R_factor_all 0.074
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008845
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Na1 21.9(2) 10.95(2) 0. 21.9 0. -8.8(7)
Na2 1.7(4) 1.0(6) -0.15(5) 2.0(6) -0.3(1) 8.0(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
Cr1 Cr3+ 12 c 0. 0. 0.1474(5) 1. 0 d
P1 P5+ 18 e 0.2879(6) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1725(5) -0.0355(5) 0.1943(2) 1. 0 d
O2 O2- 36 f 0.1919(4) 0.1664(5) 0.0902(1) 1. 0 d
Na1 Na1+ 6 b 0. 0. 0. 0.72(5) 0 d
Na2 Na1+ 18 e 0.6275(15) 0. 0.25 0.73(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1008846.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008846
loop_
_publ_author_name
'Lucazeau, G'
'Barj, M'
'Soubeyroux, J L'
'Dianoux, A J'
'Delmas, C'
_publ_section_title
;
Neutron scattering and diffraction study of Na3 Cr2 P3 O12, Na Zr2 P3
O12 and Na3 Zr Mg P3 O12
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 959
_journal_page_last 963
_journal_volume 1819
_journal_year 1986
_chemical_formula_structural 'Na3 Cr2 P3 O12'
_chemical_formula_sum 'Cr2 Na3 O12 P3'
_chemical_name_systematic 'Trisodium dichromium triphosphorus(V) oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.6476(2)
_cell_length_b 8.6476(2)
_cell_length_c 21.6169(6)
_cell_volume 1400.0
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008846
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Na1 16.9(2) 8.45 0. 16.9 0. 2.6(1)
Na2 1.9(5) 1.3 0.73 2.6(6) 1.45 8.7(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
Cr1 Cr3+ 12 c 0. 0. 0.1465(4) 1. 0 d
P1 P5+ 18 e 0.2911(5) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1746(5) -0.0306(5) 0.1934(2) 1. 0 d
O2 O2- 36 f 0.1925(4) 0.1675(5) 0.0899(1) 1. 0 d
Na1 Na1+ 6 b 0. 0. 0. 0.79(4) 0 d
Na2 Na1+ 18 e 0.6315(14) 0. 0.25 0.73(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1008847.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008847
loop_
_publ_author_name
'Speziali, N L'
'Berger, H'
'Leicht, G'
'Sanjines, R'
'Chapius, G'
'Levy, F'
_publ_section_title
;
Single crystal growth, structure and characterization of the octahedral
cluster compound Re6 Se8 Br2
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1597
_journal_page_last 1604
_journal_paper_doi 10.1016/0025-5408(88)90248-6
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Re6 Se8 Br2'
_chemical_formula_sum 'Br2 Re6 Se8'
_chemical_name_systematic 'Hexarhenium octaselenide dibromide'
_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 100.33(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.572(3)
_cell_length_b 11.851(2)
_cell_length_c 10.253(3)
_cell_volume 785.6
_exptl_crystal_density_meas 8.07
_refine_ls_R_factor_all 0.0446
_cod_database_code 1008847
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
Re1 0.0082(1) -0.0002(1) 0.0014(1) 0.0081(2) -0.0005(1) 0.0104(2)
Re2 0.0079(1) 0.0002(1) 0.0013(1) 0.0089(2) 0.0005(1) 0.0097(1)
Re3 0.0074(1) 0.0001(1) 0.0019(1) 0.0091(2) -0.0004(1) 0.0101(2)
Se1 0.0077(4) 0.0002(3) 0.0019(3) 0.0129(4) -0.0006(4) 0.0131(4)
Se2 0.0118(4) 0.0004(4) 0.0024(3) 0.0126(4) -0.0023(4) 0.0114(4)
Se3 0.0135(4) -0.0024(4) 0.0037(4) 0.0113(4) 0.0021(4) 0.0142(4)
Se4 0.0123(4) 0.0025(3) 0.0014(4) 0.0104(4) 0.0006(4) 0.0156(4)
Br1 0.0284(6) -0.0048(4) -0.0021(4) 0.0122(5) -0.0014(4) 0.0136(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
Re1 Re3+ 4 e 0.09059(6) 0.14284(3) 0.06174(4) 1. 0 d
Re2 Re3+ 4 e 0.12236(6) -0.06573(3) 0.15975(4) 1. 0 d
Re3 Re3+ 4 e -0.24266(6) 0.02015(3) 0.06338(4) 1. 0 d
Se1 Se2- 4 e 0.4331(2) 0.06028(9) 0.1689(1) 1. 0 d
Se2 Se2- 4 e -0.0299(2) 0.09172(9) 0.2748(1) 1. 0 d
Se3 Se2- 4 e 0.2028(2) 0.17553(9) -0.1580(1) 1. 0 d
Se4 Se2- 4 e -0.2627(2) 0.21700(9) -0.0280(1) 1. 0 d
Br1 Br1- 4 e 0.2078(2) 0.3524(1) 0.1116(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re3+ 3.000
Se2- -2.000
Br1- -1.000
|
1008848.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008848.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008848
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
On the existence of two new mixed-alkali cyclohexaphosphates Li3 Na3 P6
O18 (H2 O)12 and Li3 K3 P6 O18 (H2 O)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 225
_journal_page_last 234
_journal_volume 574
_journal_year 1989
_chemical_formula_structural 'Li3 Na3 (P6 O18) (H2 O)12'
_chemical_formula_sum 'H24 Li3 Na3 O30 P6'
_chemical_name_systematic
;
Trilithium trisodium cyclo-hexaphosphate dodecahydrate
;
_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 10.474(8)
_cell_length_b 10.474(8)
_cell_length_c 41.67999(5000)
_cell_volume 3959.9
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008848
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
Na1 Na1+ 12 c 0. 0. 0.13218(3) 1. 0 d
Na2 Na1+ 6 a 0. 0. 0.25 1. 0 d
Li1 Li1+ 18 e 0.4979(5) 0. 0.25 1. 0 d
P1 P5+ 36 f 0.81310(4) 0.10869(4) 0.48666(1) 1. 0 d
O1 O2- 36 f 0.5640(1) 0.6287(1) 0.21224(3) 1. 0 d
O2 O2- 36 f 0.4517(1) 0.1291(1) 0.34690(3) 1. 0 d
O3 O2- 36 f 0.1330(2) 0.2177(2) 0.16463(3) 1. 0 d
O4 O2- 36 f 0.3635(1) 0.8589(2) 0.07523(3) 1. 0 d
O5 O2- 36 f 0.5624(2) 0.1212(2) 0.04933(2) 1. 0 d
H1 H1+ 36 f 0.218(3) 0.736(3) 0.2420(7) 1. 0 d
H2 H1+ 36 f 0.521(3) 0.585(3) 0.0673(6) 1. 0 d
H3 H1+ 36 f 0.799(3) 0.278(3) 0.1320(6) 1. 0 d
H4 H1+ 36 f 0.193(3) 0.958(3) 0.2892(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008849.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008849
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
On the existence of two new mixed-alkali cyclohexaphosphates Li3 Na3 P6
O18 (H2 O)12 and Li3 K3 P6 O18 (H2 O)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 225
_journal_page_last 234
_journal_volume 574
_journal_year 1989
_chemical_formula_structural 'Li3 K3 (P6 O18) (H2 O)'
_chemical_formula_sum 'H2 K3 Li3 O19 P6'
_chemical_name_systematic
;
Trilithium tripotassium cyclo-hexaphosphate hydrate
;
_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 15.047(8)
_cell_length_b 15.047(8)
_cell_length_c 12.779(8)
_cell_volume 2505.7
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008849
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
P1 P5+ 18 f 0.86931(4) 0.49543(4) 0.30009(4) 1. 0 d
P2 P5+ 18 f 0.96814(4) 0.79710(4) 0.52879(5) 1. 0 d
K1 K1+ 18 f 0.96712(6) 0.77689(7) 0.24785(6) 1. 0 d
Li1 Li1+ 18 f 0.0148(3) 0.2749(3) 0.2561(4) 1. 0 d
O1 O2- 18 f 0.1610(1) 0.0417(1) -0.0469(1) 1. 0 d
O2 O2- 18 f 0.9693(1) 0.5453(1) 0.3475(2) 1. 0 d
O3 O2- 18 f 0.3417(1) 0.4763(1) 0.5300(1) 1. 0 d
O4 O2- 18 f 0.2373(1) 0.4988(1) 0.1241(2) 1. 0 d
O5 O2- 18 f 0.2566(1) 0.4336(2) 0.3015(2) 1. 0 d
O6 O2- 18 f 0.2591(1) -0.0159(1) 0.5355(2) 1. 0 d
O7 O2- 6 c 0. 0. 0.2555(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
K1+ 1.000
Li1+ 1.000
O2- -2.000
H1+ 1.000
|
1008850.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008850
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of ammonium cyclo-hexaphosphate monohydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 539
_journal_page_last 540
_journal_volume 45
_journal_year 1989
_chemical_formula_structural '(N H4)6 (P6 O18) (H2 O)'
_chemical_formula_sum 'H26 N6 O19 P6'
_chemical_name_systematic 'Hexaammonium cyclo-hexaphosphate(V) hydrate'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 15.445(10)
_cell_length_b 15.445(10)
_cell_length_c 7.553(7)
_cell_volume 1560.4
_refine_ls_R_factor_all 0.018
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008850
_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,-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
P1 P5+ 18 f 0.19978(2) 0.05297(2) 0.93177(4) 1. 0 d
O1 O2- 18 f 0.20799(7) 0.09611(7) 0.7529(1) 1. 0 d
O2 O2- 18 f 0.28823(7) 0.05384(7) 0.0105(2) 1. 0 d
O3 O2- 18 f 0.16345(7) 0.10577(6) 0.0738(1) 1. 0 d
N1 N3- 18 f 0.13201(9) 0.41185(8) 0.0784(2) 1. 0 d
H1 H1+ 18 f 0.290(1) 0.929(1) 0.071(3) 1. 0 d
H2 H1+ 18 f 0.398(1) 0.225(1) 0.979(3) 1. 0 d
H3 H1+ 18 f 0.148(1) 0.424(1) 0.186(3) 1. 0 d
H4 H1+ 18 f 0.672(1) 0.133(1) 0.973(3) 1. 0 d
O4 O2- 3 b 0. 0. 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008851.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008851
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of cadmium cyclohexaphosphate hexahydrate: Cd3 P6 O18
(H2 O)6
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 138
_journal_page_last 144
_journal_paper_doi 10.1002/zaac.19895700114
_journal_volume 570
_journal_year 1989
_chemical_formula_structural 'Cd3 (P6 O18) (H2 O)6'
_chemical_formula_sum 'Cd3 H12 O24 P6'
_chemical_name_systematic
;
Tricadmium cyclo-hexaphosphate(V) hexahydrate
;
_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 15.056(10)
_cell_length_b 15.056(10)
_cell_length_c 16.07999(1000)
_cell_volume 3156.7
_exptl_crystal_density_meas 2.9
_refine_ls_R_factor_all 0.013
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_original_formula_sum 'H12 Cd3 O24 P6'
_cod_database_code 1008851
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
Cd1 Cd2+ 18 f 0.73551(1) 0.05701(1) 0.39701(1) 1. 0 d
P1 P5+ 18 f 0.28109(4) 0.82636(4) 0.43464(4) 1. 0 d
P2 P5+ 18 f 0.12214(4) 0.61456(4) 0.39813(4) 1. 0 d
O1 O2- 18 f 0.5198(1) 0.0849(1) 0.1839(1) 1. 0 d
O2 O2- 18 f 0.2428(1) 0.2857(1) 0.2874(1) 1. 0 d
O3 O2- 18 f 0.7658(1) 0.1870(1) 0.9813(1) 1. 0 d
O4 O2- 18 f 0.7044(1) 0.0870(1) 0.1177(1) 1. 0 d
O5 O2- 18 f 0.4959(1) 0.7745(1) 0.3842(1) 1. 0 d
O6 O2- 18 f 0.7239(1) 0.5041(1) 0.1187(1) 1. 0 d
O7 O2- 18 f 0.5224(2) 0.6647(2) 0.1695(1) 1. 2 d
O8 O2- 18 f 0.8714(2) 0.3558(2) 0.3601(2) 1. 2 d
H1 H1+ 18 f -0.020(4) 0.204 0.462 1. 0 d
H2 H1+ 18 f 0.521(4) 0.706(4) 0.183(3) 1. 0 d
H3 H1+ 18 f 0.869(3) 0.543(3) 0.270(3) 1. 0 d
H4 H1+ 18 f 0.488(4) 0.185(4) 0.348(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
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