file_name
stringlengths 11
11
| content
stringlengths 1.16k
56.6M
|
|---|---|
1001289.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001289.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001289
loop_
_publ_author_name
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Une nouvelle structure hexagonale compacte ordonne: les oxydes (sn -
x3)~octa~ (M - Li)~tetra~ O~8~ avec X = Sn(Ti)+ M + Li et M = Zn, Mg
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1381
_journal_page_last 1389
_journal_paper_doi 10.1016/0025-5408(79)90079-5
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'LI1.6 MG1.6 SN2.8 O8'
_chemical_formula_sum 'Li1.6 Mg1.6 O8 Sn2.8'
_chemical_name_systematic 'LITHIUM MAGNESIUM TIN OXIDE (1.6/1.6/2.8/8)'
_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 6.077(4)
_cell_length_b 6.077(4)
_cell_length_c 9.829(8)
_cell_volume 314.4
_refine_ls_R_factor_all 0.067
_cod_database_code 1001289
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 2 b 0.3333 0.6667 0.497(2) 1. 0 d
Sn2 Sn4+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.6 0 d
Mg1 Mg2+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.2 0 d
Li1 Li1+ 6 c 0.168(1) -0.168(1) 0.222(1) 0.2 0 d
Mg2 Mg2+ 2 b 0.3333 0.6667 -0.092(6) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.538(21) 1. 0 d
O1 O2- 2 a 0. 0. 0.336(9) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.127(8) 1. 0 d
O3 O2- 6 c 0.467(8) -0.467(8) 0.369(9) 1. 0 d
O4 O2- 6 c 0.163(4) -0.163(4) 0.625(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Mg2+ 2.000
Li1+ 1.000
O2- -2.000
|
1001290.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001290.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001290
loop_
_publ_author_name
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Une nouvelle structure hexagonale compacte ordonne: les oxydes (sn -
x3)~octa~ (M - Li)~tetra~ O~8~ avec X = Sn(Ti)+ M + Li et M = Zn, Mg
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1381
_journal_page_last 1389
_journal_paper_doi 10.1016/0025-5408(79)90079-5
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'LI1.6 ZN1.6 TI0.7 SN2.1 O8'
_chemical_formula_sum 'Li1.6 O8 Sn2.1 Ti0.7 Zn1.6'
_chemical_name_systematic
;
LITHIUM ZINC TITANIUM TIN OXIDE (1.6/1.6/0.7/2.1/8)
;
_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 6.011(4)
_cell_length_b 6.011(4)
_cell_length_c 9.815(8)
_cell_volume 307.1
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'Li1.6 O8 Sn2.1 Ti.7 Zn1.6'
_cod_database_code 1001290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 2 b 0.3333 0.6667 0.496(2) 1. 0 d
Sn2 Sn4+ 6 c 0.169(1) -0.169(1) 0.217(1) 0.3667 0 d
Ti1 Ti4+ 6 c 0.169(1) -0.169(1) 0.217(1) 0.2333 0 d
Zn1 Zn2+ 6 c 0.169(1) -0.169(1) 0.217(1) 0.2 0 d
Li1 Li1+ 6 c 0.169(1) -0.169(1) 0.217(1) 0.2 0 d
Zn2 Zn2+ 2 b 0.3333 0.6667 -0.088(4) 1. 0 d
Li2 Li1+ 2 a 0. 0. 0.523(23) 1. 0 d
O1 O2- 2 a 0. 0. 0.331(8) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.129(8) 1. 0 d
O3 O2- 6 c 0.472(8) -0.472(8) 0.356(9) 1. 0 d
O4 O2- 6 c 0.159(4) -0.159(4) 0.629(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Ti4+ 4.000
Zn2+ 2.000
Li1+ 1.000
O2- -2.000
|
1001291.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001291
loop_
_publ_author_name
'Nguyen, N'
'Er-Rakho, L'
'Michel, C'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Intercroissance de feuilletes "Perovskites lacunaires" et de feuillets
type chlorure de sodium: les oxydes La~2-~x A~1+x~ Cu~2~ O~6-x/2~ (A =
CA, SR)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 891
_journal_page_last 897
_journal_paper_doi 10.1016/0025-5408(80)90212-3
_journal_volume 15
_journal_year 1980
_chemical_formula_structural 'LA2 SR CU2 O6'
_chemical_formula_sum 'Cu2 La2 O6 Sr'
_chemical_name_systematic 'DILANTHANUM STRONTIUM DICOPPER HEXAOXIDE'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.865(2)
_cell_length_b 3.865(2)
_cell_length_c 19.887(4)
_cell_volume 297.1
_exptl_crystal_density_meas 6.7
_refine_ls_R_factor_all 0.026
_cod_database_code 1001291
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 a 0. 0. 0. 0.5 0 d
La2 La3+ 4 e 0. 0. 0.1783(2) 0.75 0 d
Sr2 Sr2+ 4 e 0. 0. 0.1783(2) 0.25 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5913(7) 1. 0 d
O1 O2- 8 g 0. 0.5 0.084(2) 1. 0 d
O2 O2- 4 e 0. 0. 0.705(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001292.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001292
loop_
_publ_author_name
'Nguyen, N'
'Er-Rakho, L'
'Michel, C'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Intercroissance de feuilletes "Perovskites lacunaires" et de feuillets
type chlorure de sodium: les oxydes La~2-~x A~1+x~ Cu~2~ O~6-x/2~ (A =
CA, SR)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 891
_journal_page_last 897
_journal_paper_doi 10.1016/0025-5408(80)90212-3
_journal_volume 15
_journal_year 1980
_chemical_formula_structural 'LA1.90 SR1.10 CU2 O5.95'
_chemical_formula_sum 'Cu2 La1.9 O5.95 Sr1.1'
_chemical_name_systematic
;
LANTHANUM STRONTIUM COPPER OXIDE (1.9/1.1/2/5.95)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.863(2)
_cell_length_b 3.863(2)
_cell_length_c 19.963(4)
_cell_volume 297.9
_exptl_crystal_density_meas 6.55
_refine_ls_R_factor_all 0.047
_cod_database_code 1001292
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 a 0. 0. 0. 0.5 0 d
La2 La3+ 4 e 0. 0. 0.1787(2) 0.71 0 d
Sr2 Sr2+ 4 e 0. 0. 0.1787(2) 0.29 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5927(5) 1. 0 d
O1 O2- 8 g 0. 0.5 0.081(2) 1. 0 d
O2 O2- 4 e 0. 0. 0.708(2) 0.98 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001293.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001293
loop_
_publ_author_name
'Nguyen, N'
'Er-Rakho, L'
'Michel, C'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Intercroissance de feuilletes "Perovskites lacunaires" et de feuillets
type chlorure de sodium: les oxydes La~2-~x A~1+x~ Cu~2~ O~6-x/2~ (A =
CA, SR)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 891
_journal_page_last 897
_journal_paper_doi 10.1016/0025-5408(80)90212-3
_journal_volume 15
_journal_year 1980
_chemical_formula_structural 'LA1.90 CA1.10 CU2 O5.95'
_chemical_formula_sum 'Ca1.1 Cu2 La1.9 O5.95'
_chemical_name_systematic
;
LANTHANUM CALCIUM COPPER OXIDE (1.9/1.1/2/5.95)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.825(2)
_cell_length_b 3.825(2)
_cell_length_c 19.404(4)
_cell_volume 283.9
_exptl_crystal_density_meas 6.22
_refine_ls_R_factor_all 0.061
_cod_database_code 1001293
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 a 0. 0. 0. 0.1 0 d
Ca1 Ca2+ 2 a 0. 0. 0. 0.9 0 d
La2 La3+ 4 e 0. 0. 0.1751(2) 0.9 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1751(2) 0.1 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5833(3) 1. 0 d
O1 O2- 8 g 0. 0.5 0.080(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.705(1) 0.975 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001294.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001294
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Lande, R'
'Deschanvres, A'
_publ_section_title
;
Etudes structurales et optiques des phases du type Cd~2~ A~3~ X (A =
As, P; X = Cl, Br, I) et de leur solution solide
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 525
_journal_page_last 533
_journal_paper_doi 10.1016/0025-5408(81)90118-5
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'CD2 AS3 BR'
_chemical_formula_sum 'As3 Br Cd2'
_chemical_name_systematic 'DICADMIUM TRIARSENIDE BROMIDE'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 101.3(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.286(1)
_cell_length_b 9.408(2)
_cell_length_c 7.987(2)
_cell_volume 610.6
_refine_ls_R_factor_all 0.088
_cod_database_code 1001294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 a 0. 0.153(2) 0. 1. 0 d
Cd2 Cd2+ 4 a 0.502(3) 0.142(3) 0.086(2) 1. 0 d
As1 As1- 4 a 0.121(6) 0.047(5) 0.317(6) 1. 0 d
As2 As1- 4 a -0.258(4) 0.290(4) 0.039(3) 1. 0 d
As3 As1- 4 a 0.370(6) 0.047(4) -0.243(6) 1. 0 d
Br1 Br1- 4 a 0.253(4) 0.370(2) 0.040(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As1- -1.000
Br1- -1.000
|
1001295.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001295
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Lande, R'
'Deschanvres, A'
_publ_section_title
;
Etudes structurales et optiques des phases du type Cd~2~ A~3~ X (A =
As, P; X = Cl, Br, I) et de leur solution solide
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 525
_journal_page_last 533
_journal_paper_doi 10.1016/0025-5408(81)90118-5
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'CD2 P3 I'
_chemical_formula_sum 'Cd2 I P3'
_chemical_name_systematic 'DICADMIUM TRIPHOSPHIDE IODIDE'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.8(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.243(1)
_cell_length_b 9.334(2)
_cell_length_c 7.516(2)
_cell_volume 569.8
_refine_ls_R_factor_all 0.084
_cod_database_code 1001295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 a 0. 0.141(2) 0. 1. 0 d
Cd2 Cd2+ 4 a 0.500(3) 0.145(3) 0.069(3) 1. 0 d
P1 P1- 4 a 0.147(9) 0.043(5) 0.324(7) 1. 0 d
P2 P1- 4 a -0.258(9) 0.290(5) 0.04(1) 1. 0 d
P3 P1- 4 a 0.388(6) 0.044(3) -0.239(4) 1. 0 d
I1 I1- 4 a 0.240(1) 0.374(4) 0.060(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P1- -1.000
I1- -1.000
|
1001296.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001296
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Lande, R'
'Deschanvres, A'
_publ_section_title
;
Etudes structurales et optiques des phases du type Cd~2~ A~3~ X (A =
As, P; X = Cl, Br, I) et de leur solution solide
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 525
_journal_page_last 533
_journal_paper_doi 10.1016/0025-5408(81)90118-5
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'CD2 P3 BR'
_chemical_formula_sum 'Br Cd2 P3'
_chemical_name_systematic 'DICADMIUM TRIPHOSPHIDE BROMIDE'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.3(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.077(1)
_cell_length_b 9.088(2)
_cell_length_c 7.534(3)
_cell_volume 544.1
_refine_ls_R_factor_all 0.08
_cod_database_code 1001296
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 a 0. 0.147(2) 0. 1. 0 d
Cd2 Cd2+ 4 a 0.504(2) 0.147(2) 0.08(2) 1. 0 d
P1 P1- 4 a 0.130(6) 0.038(3) 0.315(9) 1. 0 d
P2 P1- 4 a -0.25(1) 0.292(3) 0.005(6) 1. 0 d
P3 P1- 4 a 0.378(7) 0.040(3) -0.21(1) 1. 0 d
Br1 Br1- 4 a 0.249(4) 0.374(2) 0.07(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P1- -1.000
Br1- -1.000
|
1001297.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001297
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Lande, R'
'Deschanvres, A'
_publ_section_title
;
Etudes structurales et optiques des phases du type Cd~2~ A~3~ X (A =
As, P; X = Cl, Br, I) et de leur solution solide
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 525
_journal_page_last 533
_journal_paper_doi 10.1016/0025-5408(81)90118-5
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'CD2 P3 CL'
_chemical_formula_sum 'Cd2 Cl P3'
_chemical_name_systematic 'DICADMIUM TRIPHOSPHIDE CHLORIDE'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.8(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.969(1)
_cell_length_b 8.984(2)
_cell_length_c 7.554(2)
_cell_volume 531.2
_refine_ls_R_factor_all 0.088
_cod_database_code 1001297
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 a 0. 0.149(2) 0. 1. 0 d
Cd2 Cd2+ 4 a 0.494(3) 0.144(2) 0.080(3) 1. 0 d
P1 P1- 4 a 0.116(3) 0.046(6) 0.318(5) 1. 0 d
P2 P1- 4 a -0.258(9) 0.296(3) 0.038(6) 1. 0 d
P3 P1- 4 a 0.366(5) 0.045(4) -0.24(1) 1. 0 d
Cl1 Cl1- 4 a 0.253(5) 0.345(9) -0.004(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P1- -1.000
Cl1- -1.000
|
1001298.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001298
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Nouveaux tantalates A~3~ (Ta~8-x~ M~x~) O~21~ a structure en cages
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 1
_journal_page_last 10
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'K3 (TA7 TI) O21'
_chemical_formula_sum 'K3 O21 Ta7 Ti'
_chemical_name_systematic 'TRIPOTASSIUM HEPTATANTALUM TITANIUM OXIDE'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.086
_cell_length_b 9.086
_cell_length_c 12.054
_cell_volume 861.8
_exptl_crystal_density_meas 6.86
_refine_ls_R_factor_all 0.068
_cod_database_code 1001298
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 6 g 0.592 0. 0.25 1. 0 d
Ta1 Ta5+ 12 k 0.246 0. 0.096 0.8333 0 d
Ti1 Ti4+ 12 k 0.246 0. 0.096 0.1667 0 d
Ta2 Ta5+ 4 d 0.33333 0.66667 0. 1. 0 d
O1 O2- 6 g 0.218 0. 0.25 1. 0 d
O2 O2- 12 k 0.792 0. 0.09 1. 0 d
O3 O2- 24 i 0.17 0.494 0.095 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001299.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001299
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Nouveaux tantalates A~3~ (Ta~8-x~ M~x~) O~21~ a structure en cages
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 1
_journal_page_last 10
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'K3 (TA7.5 FE0.5) O21'
_chemical_formula_sum 'Fe0.5 K3 O21 Ta7.5'
_chemical_name_systematic
;
POTASSIUM TANTALUM IRON OXIDE (3/7.5/0.5/21)
;
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.12
_cell_length_b 9.12
_cell_length_c 12.086
_cell_volume 870.6
_exptl_crystal_density_meas 7
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'Fe.5 K3 O21 Ta7.5'
_cod_database_code 1001299
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 6 g 0.598 0. 0.25 1. 0 d
Ta1 Ta5+ 12 k 0.248 0. 0.096 0.9167 0 d
Fe1 Fe3+ 12 k 0.248 0. 0.096 0.0833 0 d
Ta2 Ta5+ 4 d 0.33333 0.66667 0. 1. 0 d
O1 O2- 6 g 0.224 0. 0.25 1. 0 d
O2 O2- 12 k 0.792 0. 0.089 1. 0 d
O3 O2- 24 i 0.174 0.497 0.095 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ta5+ 5.000
Fe3+ 3.000
O2- -2.000
|
1001300.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001300.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001300
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Nouveaux tantalates A~3~ (Ta~8-x~ M~x~) O~21~ a structure en cages
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 1
_journal_page_last 10
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'BA3 (TA4 TI4) O21'
_chemical_formula_sum 'Ba3 O21 Ta4 Ti4'
_chemical_name_systematic 'TRIBARIUM TETRATANTALUM TETRATITANIUM OXIDE'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.024
_cell_length_b 9.024
_cell_length_c 11.79
_cell_volume 831.5
_exptl_crystal_density_meas 6.65
_refine_ls_R_factor_all 0.073
_cod_database_code 1001300
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.5936 0. 0.25 1. 0 d
Ta1 Ta5+ 12 k 0.243 0. 0.0937 0.3333 0 d
Ti1 Ti4+ 12 k 0.243 0. 0.0937 0.6667 0 d
Ta2 Ta5+ 4 d 0.33333 0.66667 0. 1. 0 d
O1 O2- 6 g 0.187 0. 0.25 1. 0 d
O2 O2- 12 k 0.816 0. 0.0853 1. 0 d
O3 O2- 24 i 0.169 0.491 0.097 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001301.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001301
loop_
_publ_author_name
'Groult, D'
'Chailleux, J M'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Nouveaux tantalates A~3~ (Ta~8-x~ M~x~) O~21~ a structure en cages
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 1
_journal_page_last 10
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'BA3 (TA6 FE2) O21'
_chemical_formula_sum 'Ba3 Fe2 O21 Ta6'
_chemical_name_systematic 'BARIUM TANTALUM IRON OXIDE (3/6/2/21)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.116
_cell_length_b 9.116
_cell_length_c 11.93
_cell_volume 858.6
_exptl_crystal_density_meas 7.55
_refine_ls_R_factor_all 0.064
_cod_database_code 1001301
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.591 0. 0.25 1. 0 d
Ta1 Ta5+ 12 k 0.243 0. 0.094 0.6667 0 d
Fe1 Fe3+ 12 k 0.243 0. 0.094 0.3333 0 d
Ta2 Ta5+ 4 d 0.33333 0.66667 0. 1. 0 d
O1 O2- 6 g 0.226 0. 0.25 1. 0 d
O2 O2- 12 k 0.787 0. 0.083 1. 0 d
O3 O2- 24 i 0.172 0.493 0.108 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ta5+ 5.000
Fe3+ 3.000
O2- -2.000
|
1001302.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001302
loop_
_publ_author_name
'Choisnet, J'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Etude du comportement du germanium dans les structures a tunnels de
section pentagonale: Les silicogermanates K~6~ Nb~6~ Ge~x~ Si~4-x~
O~26~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 311
_journal_page_last 317
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'K6 Nb6 Ge4 O26'
_chemical_formula_sum 'Ge4 K6 Nb6 O26'
_chemical_name_systematic
;
Hexapotassium hexaniobium tetragermanium oxide
;
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.188
_cell_length_b 9.188
_cell_length_c 8.123
_cell_volume 593.9
_refine_ls_R_factor_all 0.088
_cod_database_code 1001302
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
K1 K1+ 3 g 0.610(5) 0. 0.5 1. 0 d
K2 K1+ 3 f 0.599(6) 0. 0. 1. 0 d
Ge1 Ge4+ 4 h 0.33333 0.66667 0.219(2) 1. 0 d
Nb1 Nb5+ 6 i 0.232(1) 0. 0.239(2) 1. 0 d
O1 O2- 2 c 0.33333 0.66667 0. 1. 0 d
O2 O2- 3 f 0.228(14) 0. 0. 1. 0 d
O3 O2- 6 i 0.831(6) 0. 0.292(13) 1. 0 d
O4 O2- 12 l 0.478(6) 0.166(6) 0.280(6) 1. 0 d
O5 O2- 3 g 0.256(9) 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ge4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001303.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001303
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du niobium et du tantale dans les oxydes de type A~3~ M~8~
O~21~. Les composes Ba~3~ M~4-4x~ Ti~4+5x~ O~21~ (0 <= x <= 0.3)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 165
_journal_page_last 173
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'BA3 NB3.2 TI5 O21'
_chemical_formula_sum 'Ba3 Nb3.2 O21 Ti5'
_chemical_name_systematic 'BARIUM NIOBIUM TITANIUM OXIDE (3/3.2/5/21)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.020(4)
_cell_length_b 9.020(4)
_cell_length_c 11.796(8)
_cell_volume 831.1
_exptl_crystal_density_meas 5.18(3)
_refine_ls_R_factor_all 0.071
_cod_database_code 1001303
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.592(1) 0. 0.25 1. 0 d
Nb1 Nb5+ 12 k 0.246(1) 0. 0.095(1) 0.375 0 d
Ti1 Ti4+ 12 k 0.246(1) 0. 0.095(1) 0.625 0 d
Nb2 Nb5+ 4 d 0.33333 0.66667 0. 0.375 0 d
Ti2 Ti4+ 4 d 0.33333 0.66667 0. 0.625 0 d
Nb3 Nb5+ 2 a 0. 0. 0.25 0.2 0 d
O1 O2- 6 g 0.220(6) 0. 0.25 1. 0 d
O2 O2- 12 k 0.811(3) 0. 0.081(5) 1. 0 d
O3 O2- 24 l 0.177(2) 0.501(3) 0.105(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001304.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001304.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001304
loop_
_publ_author_name
'Mercey, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Insertion du niobium et du tantale dans les oxydes de type A~3~ M~8~
O~21~. Les composes Ba~3~ M~4-4x~ Ti~4+5x~ O~21~ (0 <= x <= 0.3)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 165
_journal_page_last 173
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'BA3 TA3.2 TI5 O21'
_chemical_formula_sum 'Ba3 O21 Ta3.2 Ti5'
_chemical_name_systematic 'BARIUM TANTALUM TITANIUM OXIDE (3/3.2/5/21)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.017(4)
_cell_length_b 9.017(4)
_cell_length_c 11.820(8)
_cell_volume 832.3
_exptl_crystal_density_meas 6.25(3)
_refine_ls_R_factor_all 0.053
_cod_database_code 1001304
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,-z
y,y-x,-z
x-y,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
y-x,y,1/2+z
x,x-y,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
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 g 0.596(1) 0. 0.25 1. 0 d
Ta1 Ta5+ 12 k 0.246(1) 0. 0.095(1) 0.375 0 d
Ti1 Ti4+ 12 k 0.246(1) 0. 0.095(1) 0.625 0 d
Ta2 Ta5+ 4 d 0.3333 0.6667 0. 0.375 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0. 0.625 0 d
Ta3 Ta5+ 2 a 0. 0. 0.25 0.2 0 d
O1 O2- 6 g 0.212(5) 0. 0.25 1. 0 d
O2 O2- 12 k 0.837(5) 0. 0.089(9) 1. 0 d
O3 O2- 24 l 0.164(2) 0.486(3) 0.094(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001305.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001305
loop_
_publ_author_name
'Hervieu, M'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Titanoniobates et titanotantalates avec une structure a tunnels: les
oxydes A Ti~3~ M O~9~ et (A~2~ Ti~6~ O~13~)~n~ A Ti~3~ M O~9~
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 339
_journal_page_last 346
_journal_volume 1979
_journal_year 1979
_chemical_formula_structural 'RB TI3 NB O9'
_chemical_formula_sum 'Nb O9 Rb Ti3'
_chemical_name_systematic 'RUBIDIUM TRITITANIUM NIOBIUM OXIDE'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.407
_cell_length_b 3.797
_cell_length_c 14.918
_cell_volume 362.9
_exptl_crystal_density_meas 4.29
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_database_code 1001305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.2129 0.75 0.25 1. 0 d
Ti1 Ti4+ 4 f 0.3115 0.25 0.0442 0.8 0 d
Nb1 Nb5+ 4 f 0.3115 0.25 0.0442 0.2 0 d
Ti2 Ti4+ 4 f 0.7543 0.25 0.1273 0.7 0 d
Nb2 Nb5+ 4 f 0.7543 0.25 0.1273 0.3 0 d
O1 O2- 4 f 0.6608 0.25 0.5218 1. 0 d
O2 O2- 4 f 0.2231 0.25 0.5996 1. 0 d
O3 O2- 4 f 0.4308 0.25 0.15 1. 0 d
O4 O2- 4 f 0.0295 0.25 0.0836 1. 0 d
O5 O2- 2 a 0.834 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
_cod_duplicate_entry 1001201
|
1001306.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001306
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.317(3)
_cell_length_b 5.752(1)
_cell_length_c 5.105(1)
_cell_volume 273.6
_refine_ls_R_factor_all 0.02
_cod_database_code 1001306
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.174(1) 0.147(3) 0.341(4) 1. 0 d
N1 N3- 8 b 0.204(1) 0.138(2) 0.681(4) 1. 0 d
O1 O2- 4 a 0. 0.259(4) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001307.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001307
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.315(3)
_cell_length_b 5.747(1)
_cell_length_c 5.102(1)
_cell_volume 273.1
_refine_ls_R_factor_all 0.022
_cod_database_code 1001307
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.175(1) 0.147(3) 0.344(5) 1. 0 d
N1 N3- 8 b 0.205(1) 0.137(2) 0.666(6) 1. 0 d
O1 O2- 4 a 0. 0.256(4) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001308.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001308
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.306(3)
_cell_length_b 5.742(1)
_cell_length_c 5.097(1)
_cell_volume 272.4
_refine_ls_R_factor_all 0.022
_cod_database_code 1001308
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.176(1) 0.149(3) 0.343(5) 1. 0 d
N1 N3- 8 b 0.204(1) 0.138(2) 0.686(6) 1. 0 d
O1 O2- 4 a 0. 0.262(4) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001309.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001309
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.298(3)
_cell_length_b 5.736(1)
_cell_length_c 5.092(1)
_cell_volume 271.6
_refine_ls_R_factor_all 0.022
_cod_database_code 1001309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.175(1) 0.145(3) 0.351(7) 1. 0 d
N1 N3- 8 b 0.202(1) 0.140(2) 0.697(7) 1. 0 d
O1 O2- 4 a 0. 0.268(5) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001310.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001310
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.287(3)
_cell_length_b 5.731(2)
_cell_length_c 5.089(1)
_cell_volume 270.9
_refine_ls_R_factor_all 0.022
_cod_database_code 1001310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.175(1) 0.146(4) 0.352(8) 1. 0 d
N1 N3- 8 b 0.202(1) 0.139(2) 0.698(8) 1. 0 d
O1 O2- 4 a 0. 0.265(5) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001311.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001311
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.274(3)
_cell_length_b 5.727(2)
_cell_length_c 5.085(1)
_cell_volume 270.1
_refine_ls_R_factor_all 0.024
_cod_database_code 1001311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.174(2) 0.143(4) 0.353(8) 1. 0 d
N1 N3- 8 b 0.201(1) 0.142(3) 0.697(9) 1. 0 d
O1 O2- 4 a 0. 0.270(5) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001312.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001312
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.266(3)
_cell_length_b 5.720(2)
_cell_length_c 5.080(1)
_cell_volume 269.2
_refine_ls_R_factor_all 0.025
_cod_database_code 1001312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 d 0.171(2) 0.147(5) 0.354(10) 1. 0 d
N1 N3- 8 b 0.197(1) 0.140(3) 0.699(10) 1. 0 d
O1 O2- 4 a 0. 0.264(6) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001313.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001313
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'GERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.259(4)
_cell_length_b 5.714(2)
_cell_length_c 5.075(1)
_cell_volume 268.5
_refine_ls_R_factor_all 0.025
_cod_database_code 1001313
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.174(2) 0.145(5) 0.357(10) 1. 0 d
N1 N3- 8 b 0.198(2) 0.142(3) 0.701(10) 1. 0 d
O1 O2- 4 a 0. 0.272(6) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001314.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001314
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'DIGERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.261(4)
_cell_length_b 5.707(2)
_cell_length_c 5.074(1)
_cell_volume 268.2
_refine_ls_R_factor_all 0.025
_cod_database_code 1001314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.171(2) 0.143(5) 0.370(14) 1. 0 d
N1 N3- 8 b 0.195(1) 0.143(3) 0.714(14) 1. 0 d
O1 O2- 4 a 0. 0.276(7) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001315.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001315
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'DIGERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.254(4)
_cell_length_b 5.699(2)
_cell_length_c 5.073(2)
_cell_volume 267.5
_refine_ls_R_factor_all 0.026
_cod_database_code 1001315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.167(2) 0.147(7) 0.376(18) 1. 0 d
N1 N3- 8 b 0.194(1) 0.143(3) 0.717(19) 1. 0 d
O1 O2- 4 a 0. 0.279(8) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001316.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001316.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001316
loop_
_publ_author_name
'Srinivasa, S R'
'Cartz, L'
'Jorgensen, J D'
'Labbe, J C'
_publ_section_title
;
Pressure-induced tetrahedral tilting and deformation in Ge~2~ N~2~ O
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 511
_journal_page_last 516
_journal_paper_doi 10.1107/S0021889879013182
_journal_volume 12
_journal_year 1979
_chemical_formula_structural 'GE2 N2 O'
_chemical_formula_sum 'Ge2 N2 O'
_chemical_name_systematic 'DIGERMANIUM DINITRIDE OXIDE'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.247(4)
_cell_length_b 5.689(2)
_cell_length_c 5.072(2)
_cell_volume 266.8
_refine_ls_R_factor_all 0.027
_cod_database_code 1001316
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 b 0.165(2) 0.145(7) 0.405(25) 1. 0 d
N1 N3- 8 b 0.193(1) 0.141(3) 0.744(2) 1. 0 d
O1 O2- 4 a 0. 0.286(11) 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
N3- -3.000
O2- -2.000
|
1001317.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001317
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P H'
'Monfort, Y'
'Raveau, B'
_publ_section_title
;
Comportement de Sn(II) dans les bronzes quadratiques de tungstene.
Surstructure de Sn~0.30~ W O~3~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 79
_journal_page_last 87
_journal_volume 17
_journal_year 1980
_chemical_formula_structural 'SN0.26 W O3'
_chemical_formula_sum 'O3 Sn0.26 W'
_chemical_name_systematic 'Tin tungsten oxide (0.3/1/3)'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 10
_cell_length_a 12.25
_cell_length_b 12.25
_cell_length_c 3.83
_cell_volume 574.7
_refine_ls_R_factor_all 0.076
_cod_original_formula_sum 'O3 Sn.26 W'
_cod_database_code 1001317
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 W5+ 8 j 0.07561(6) 0.20464(6) 0.5 1. 0 d
W2 W5+ 2 c 0. 0.5 0.5 1. 0 d
Sn1 Sn2+ 4 g 0.1528(9) 0.6528(9) 0. 0.32(3) 0 d
Sn2 Sn2+ 8 i 0.1098(22) 0.6794(21) 0. 0.06(1) 0 d
Sn3 Sn2+ 4 g 0.2060(9) 0.7060(9) 0. 0.21(2) 0 d
O1 O2- 8 i 0.272(18) 0.452(16) 0. 0.25 0 d
O2 O2- 8 i 0.306(6) 0.408(7) 0. 0.25 0 d
O3 O2- 8 i 0.270(17) 0.412(15) 0. 0.25 0 d
O4 O2- 8 i 0.286(13) 0.438(17) 0. 0.25 0 d
O5 O2- 4 g 0.021(2) 0.521(2) 0. 0.5 0 d
O6 O2- 16 l -0.003(2) 0.346(2) 0.403(6) 0.5 0 d
O7 O2- 16 l 0.433(2) 0.358(2) 0.432(5) 0.5 0 d
O8 O2- 8 k 0.287(3) 0.787(3) 0.424(12) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W5+ 5.480
Sn2+ 2.000
O2- -2.000
_cod_duplicate_entry 1001256
|
1001318.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001318
loop_
_publ_author_name
'Rebbah, A.'
'Yazbeck, J.'
'Deschanvres, A.'
_publ_section_title
;
Etude structurale des composes Cd~3~YX~3~ (Y=As, P; X=Cl, Br, I)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 43
_journal_page_last 53
_journal_volume 19
_journal_year 1981
_chemical_formula_structural '(Cd3 As I3).5'
_chemical_formula_sum 'As0.5 Cd1.5 I1.5'
_chemical_name_systematic 'tricadmium arsenide triiodide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.466(3)
_cell_length_b 4.466(3)
_cell_length_c 7.302(8)
_cell_volume 126.1
_exptl_crystal_density_meas 5.24
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'As.5 Cd1.5 I1.5'
_cod_database_code 1001318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 b -0.66667 -0.33333 0. 0.75 0 d
I1 I1- 2 b -0.66667 -0.33333 0.373 0.75 0 d
As1 As3- 2 b -0.66667 -0.33333 0.373 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
I1- -1.000
As3- -3.000
|
1001319.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001319
loop_
_publ_author_name
'Rebbah, A.'
'Yazbeck, J.'
'Deschanvres, A.'
_publ_section_title
;
Etude structurale des composes Cd~3~YX~3~ (Y=As, P; X=Cl, Br, I)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 43
_journal_page_last 53
_journal_volume 19
_journal_year 1981
_chemical_formula_structural '(Cd3 P I3).5'
_chemical_formula_sum 'Cd1.5 I1.5 P0.5'
_chemical_name_systematic 'tricadmium phosphide triiodide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.422(9)
_cell_length_b 4.422(9)
_cell_length_c 7.24(1)
_cell_volume 122.6
_exptl_crystal_density_meas 5.1
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'Cd1.5 I1.5 P.5'
_cod_database_code 1001319
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 b -0.66667 -0.33333 0. 0.75 0 d
I1 I1- 2 b -0.66667 -0.33333 0.373 0.75 0 d
P1 P3- 2 b -0.66667 -0.33333 0.373 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
I1- -1.000
P3- -3.000
|
1001320.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001320
loop_
_publ_author_name
'Rebbah, A'
'Deschanvres, A'
_publ_section_title
;
Etude comparative des structures des phases Cd~4~ A~2~ I~3~ (A=As, P)
et de leur solution solide
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 125
_journal_page_last 132
_journal_volume 18
_journal_year 1981
_chemical_formula_structural 'CD4 AS1.5 P0.5 I3'
_chemical_formula_sum 'As1.5 Cd4 I3 P0.5'
_chemical_name_systematic
;
CADMIUM ARSENIDE PHOSPHIDE IODIDE (4/1.5/0.5/3)
;
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.955(5)
_cell_length_b 12.955(5)
_cell_length_c 12.955(5)
_cell_volume 2174.3
_refine_ls_R_factor_all 0.086
_cod_original_formula_sum 'As1.5 Cd4 I3 P.5'
_cod_database_code 1001320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 8 c 0.2128(8) 0.2128(8) 0.2128(8) 1. 0 d
Cd2 Cd2+ 24 d 0.0327(4) 0.0145(8) 0.2692(8) 1. 0 d
As1 As2- 8 c 0.446(2) 0.446(2) 0.446(2) 0.9 0 d
As2 As2- 8 c 0.101(2) 0.101(2) 0.101(2) 0.6 0 d
P1 P2- 8 c 0.446(2) 0.446(2) 0.446(2) 0.1 0 d
P2 P2- 8 c 0.101(2) 0.101(2) 0.101(2) 0.4 0 d
I1 I1- 24 d 0.1869(6) 0.4333(5) 0.2508(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As2- -2.500
P2- -2.500
I1- -1.000
|
1001321.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001321
loop_
_publ_author_name
'Rebbah, A'
'Deschanvres, A'
_publ_section_title
;
Etude comparative des structures des phases Cd~4~ A~2~ I~3~ (A=As, P)
et de leur solution solide
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 125
_journal_page_last 132
_journal_volume 18
_journal_year 1981
_chemical_formula_structural 'CD4 P AS I3'
_chemical_formula_sum 'As Cd4 I3 P'
_chemical_name_systematic 'TETRACADMIUM ARSENIDE PHOSPHIDE TRIIODIDE'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.884(5)
_cell_length_b 12.884(5)
_cell_length_c 12.884(5)
_cell_volume 2138.7
_refine_ls_R_factor_all 0.085
_cod_database_code 1001321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 8 c 0.2122(3) 0.2122(3) 0.2122(3) 1. 0 d
Cd2 Cd2+ 24 d 0.0357(6) 0.0116(5) 0.2694(3) 1. 0 d
As1 As2- 8 c 0.447(1) 0.447(1) 0.447(1) 0.45 0 d
As2 As2- 8 c 0.103(1) 0.103(1) 0.103(1) 0.55 0 d
P1 P2- 8 c 0.447(1) 0.447(1) 0.447(1) 0.55 0 d
P2 P2- 8 c 0.103(1) 0.103(1) 0.103(1) 0.45 0 d
I1 I1- 24 d 0.1862(5) 0.4351(5) 0.2531(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As2- -2.500
P2- -2.500
I1- -1.000
|
1001322.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001322
loop_
_publ_author_name
'Rebbah, A'
'Deschanvres, A'
_publ_section_title
;
Etude comparative des structures des phases Cd~4~ A~2~ I~3~ (A=As, P)
et de leur solution solide
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 125
_journal_page_last 132
_journal_volume 18
_journal_year 1981
_chemical_formula_structural 'CD4 AS0.5 P1.5 I3'
_chemical_formula_sum 'As0.5 Cd4 I3 P1.5'
_chemical_name_systematic
;
CADMIUM ARSENIDE PHOSPHIDE IODIDE (4/0.5/1.5/3)
;
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.843(5)
_cell_length_b 12.843(5)
_cell_length_c 12.843(5)
_cell_volume 2118.4
_refine_ls_R_factor_all 0.081
_cod_original_formula_sum 'As.5 Cd4 I3 P1.5'
_cod_database_code 1001322
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 8 c 0.2085(3) 0.2085(3) 0.2085(3) 1. 0 d
Cd2 Cd2+ 24 d 0.0351(2) 0.0149(4) 0.2756(2) 1. 0 d
As1 As2- 8 c 0.449(1) 0.449(1) 0.449(1) 0.25 0 d
As2 As2- 8 c 0.106(1) 0.106(1) 0.106(1) 0.25 0 d
P1 P2- 8 c 0.449(1) 0.449(1) 0.449(1) 0.75 0 d
P2 P2- 8 c 0.106(1) 0.106(1) 0.106(1) 0.75 0 d
I1 I1- 24 d 0.1842(4) 0.4352(4) 0.2516(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As2- -2.500
P2- -2.500
I1- -1.000
|
1001323.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001323
loop_
_publ_author_name
'Rebbah, A'
'Deschanvres, A'
_publ_section_title 'Structure cristalline de Cd~4~ P As Br~3~'
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 585
_journal_page_last 590
_journal_volume 1981
_journal_year 1981
_chemical_formula_structural 'CD4 P AS BR3'
_chemical_formula_sum 'As Br3 Cd4 P'
_chemical_name_systematic 'TETRACADMIUM PHOSPHIDE ARSENIDE TRIBROMIDE'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.521(2)
_cell_length_b 12.521(2)
_cell_length_c 12.521(2)
_cell_volume 1963.0
_exptl_crystal_density_meas 5.42(3)
_refine_ls_R_factor_all 0.064
_cod_database_code 1001323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Br1 Br1- 24 d 0.1876(2) 0.4322(2) 0.2603(2) 1. 0 d
Cd1 Cd2+ 8 c 0.2180(4) 0.2180(4) 0.2180(4) 1. 0 d
Cd2 Cd2+ 24 d 0.0274(1) -0.0088(2) 0.2524(2) 1. 0 d
As1 As2- 8 c 0.4459(7) 0.4459(7) 0.4459(7) 0.5 0 d
P1 P2- 8 c 0.4459(7) 0.4459(7) 0.4459(7) 0.5 0 d
As2 As2- 8 c 0.1008(6) 0.1008(6) 0.1008(6) 0.5 0 d
P2 P2- 8 c 0.1008(6) 0.1008(6) 0.1008(6) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
Cd2+ 2.000
As2- -2.500
P2- -2.500
|
1001324.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001324
loop_
_publ_author_name
'Marini, A'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Etude du comportement des ions en insertion dans les oxydes A~10~
M~29.2~ O~78~ et A~10~ M~29.2~ O~78~ (H~2~ O)~10~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 73
_journal_page_last 79
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'Ag10 Ta29.2 O78 (H2 O)10'
_chemical_formula_sum 'Ag10 H20 O88 Ta29.2'
_chemical_name_systematic
;
Silver tantalum oxide hydrate (10/29.2/78/10)
;
_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 1
_cell_length_a 7.52
_cell_length_b 7.52
_cell_length_c 36.45
_cell_volume 1785.1
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'H20 Ag10 O88 Ta29.2'
_cod_database_code 1001324
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
Ag1 Ag1+ 12 k 0.301 0.602 0.9397 0.196 0 d
Ag2 Ag1+ 12 k 0.5 0. 0.8842 0.397 0 d
Ag3 Ag1+ 12 k 0.3 0.6 0.2929 0.239 0 d
Ta1 Ta5+ 4 e 0. 0. 0.119 1. 0 d
Ta2 Ta5+ 12 k 0.1651 0.3301 0.0345 1. 0 d
Ta3 Ta5+ 12 k 0.1732 0.3464 0.6955 1. 0 d
Ta4 Ta5+ 2 b 0. 0. 0.75 0.3 0 d
Ta5 Ta5+ 4 f 0.3333 0.6667 0.731 0.15 0 d
O1 O2- 12 k 0.128 0.256 0.09 1. 0 d
O2 O2- 12 k 0.869 0.738 0.148 1. 0 d
O3 O2- 12 k 0.445 0.89 0.037 1. 0 d
O4 O2- 12 k 0.862 0.724 0.025 1. 0 d
O5 O2- 6 h 0.832 0.664 0.25 1. 0 d
O6 O2- 12 k 0.452 0.904 0.684 1. 0 d
O7 O2- 12 k 0.885 0.77 0.705 1. 0 d
O8 O2- 4 f 0.3333 0.6667 0.878 1. 2 d
O9 O2- 4 f 0.3333 0.6667 0.118 1. 2 d
O10 O2- 6 h 0.572 0.144 0.75 0.33 2 d
H1 H1+ 4 f -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Ta5+ 5.000
O2- -2.000
H1+ 1.000
|
1001325.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001325
loop_
_publ_author_name
'Marini, A'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Etude du comportement des ions en insertion dans les oxydes A~10~
M~29.2~ O~78~ et A~10~ M~29.2~ O~78~ (H~2~ O)~10~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 73
_journal_page_last 79
_journal_volume 16
_journal_year 1979
_chemical_formula_structural 'Tl10 Nb29.2 O78'
_chemical_formula_sum 'Nb29.2 O78 Tl10'
_chemical_name_systematic 'Thallium niobium oxide (10/29.2/78)'
_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 1
_cell_length_a 7.532
_cell_length_b 7.532
_cell_length_c 36.42
_cell_volume 1789.3
_exptl_crystal_density_meas 5.52
_refine_ls_R_factor_all 0.08
_cod_database_code 1001325
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
Tl1 Tl1+ 12 k 0.3153 0.6306 0.9309 0.3333 0 d
Tl2 Tl1+ 12 k 0.2787 0.5574 0.1395 0.3333 0 d
Tl3 Tl1+ 6 h 0.6332 0.2664 0.75 0.3333 0 d
Nb1 Nb5+ 4 e 0. 0. 0.1158 1. 0 d
Nb2 Nb5+ 12 k 0.166 0.332 0.035 1. 0 d
Nb3 Nb5+ 12 k 0.16542 0.3308 0.6962 1. 0 d
Nb4 Nb5+ 2 b 0. 0. 0.75 0.15 0 d
Nb5 Nb5+ 4 f 0.3333 0.6667 0.7349 0.15 0 d
O1 O2- 12 k 0.114 0.228 0.082 1. 0 d
O2 O2- 12 k 0.886 0.772 0.146 1. 0 d
O3 O2- 12 k 0.445 0.89 0.032 1. 0 d
O4 O2- 12 k 0.844 0.688 0.021 1. 0 d
O5 O2- 6 h 0.835 0.67 0.25 1. 0 d
O6 O2- 12 k 0.46 0.92 0.684 1. 0 d
O7 O2- 12 k 0.872 0.744 0.707 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
O2- -2.000
|
1001326.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001326
loop_
_publ_author_name
'Garcia-Fernandez, H'
'Gasperin, M'
'Freymann, R'
_publ_section_title
;
Etude chimique structurale et spectrographique du complexe par
transfert de charge 2S~8~-S~6~(N H)~2~
;
_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 1109
_journal_page_last 1112
_journal_volume 295
_journal_year 1982
_chemical_formula_structural '(S8)2 (S6 (N H)2)'
_chemical_formula_sum 'H2 N2 S22'
_chemical_name_systematic 'Bis(octasulfur) diimidohexasulfur'
_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 95.67
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.883
_cell_length_b 10.73
_cell_length_c 10.674
_cell_volume 1240.4
_refine_ls_R_factor_all 0.066
_cod_database_code 1001326
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
S1 S0 4 e 0.2364(1) 0.5245(1) 0.0288(2) 0.9167 0 d
S2 S0 4 e 0.1550(1) 0.3555(2) 0.0102(2) 0.9167 0 d
S3 S0 4 e 0.2572(2) 0.2498(1) 0.9004(2) 0.9167 0 d
S4 S0 4 e 0.3741(1) 0.1430(1) 0.0167(1) 0.9167 0 d
S5 S0 4 e 0.5396(1) 0.2309(1) 0.0392(1) 0.9167 0 d
S6 S0 4 e 0.5519(1) 0.3214(1) 0.2083(1) 0.9167 0 d
S7 S0 4 e 0.5109(2) 0.4983(1) 0.1773(1) 0.9167 0 d
S8 S0 4 e 0.3352(1) 0.5264(1) 0.2007(1) 0.9167 0 d
S9 S0 4 e 0.1781(3) -0.1094(4) 0.0839(4) 0.4583 0 d
S10 S0 4 e 0.0509(4) -0.0721(3) 0.2051(3) 0.4583 0 d
S11 S0 4 e 0.0066(4) 0.1118(3) 0.1884(3) 0.4583 0 d
S12 S0 4 e -0.1547(3) 0.1269(3) 0.0814(3) 0.4583 0 d
S13 S0 4 e -0.1201(3) 0.1679(3) -0.0964(3) 0.4583 0 d
S14 S0 4 e -0.1283(3) 0.0081(4) -0.1943(3) 0.4583 0 d
S15 S0 4 e 0.0505(4) -0.0490(5) -0.2035(4) 0.4583 0 d
S16 S0 4 e 0.0902(3) -0.1842(3) -0.0773(4) 0.4583 0 d
N1 N0 4 e 0.2364(1) 0.5245(1) 0.0288(2) 0.0833 2 d
N2 N0 4 e 0.1550(1) 0.3555(2) 0.0102(2) 0.0833 2 d
N3 N0 4 e 0.2572(2) 0.2498(1) 0.9004(2) 0.0833 2 d
N4 N0 4 e 0.3741(1) 0.1430(1) 0.0167(1) 0.0833 2 d
N5 N0 4 e 0.5396(1) 0.2309(1) 0.0392(1) 0.0833 2 d
N6 N0 4 e 0.5519(1) 0.3214(1) 0.2083(1) 0.0833 2 d
N7 N0 4 e 0.5109(2) 0.4983(1) 0.1773(1) 0.0833 2 d
N8 N0 4 e 0.3352(1) 0.5264(1) 0.2007(1) 0.0833 2 d
N9 N0 4 e 0.1781(3) -0.1094(4) 0.0839(4) 0.0417 2 d
N10 N0 4 e 0.0509(4) -0.0721(3) 0.2051(3) 0.0417 2 d
N11 N0 4 e 0.0066(4) 0.1118(3) 0.1884(3) 0.0417 2 d
N12 N0 4 e -0.1547(3) 0.1269(3) 0.0814(3) 0.0417 2 d
N13 N0 4 e -0.1201(3) 0.1679(3) -0.0964(3) 0.0417 2 d
N14 N0 4 e -0.1283(3) 0.0081(4) -0.1943(3) 0.0417 2 d
N15 N0 4 e 0.0505(4) -0.0490(5) -0.2035(4) 0.0417 2 d
N16 N0 4 e 0.0902(3) -0.1842(3) -0.0773(4) 0.0417 2 d
H1 H0 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0 0.000
N0 0.000
H0 0.000
|
1001327.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001327
loop_
_publ_author_name
'Michel, C'
'Er-Rakho, L'
'Raveau, B'
_publ_section_title 'Les oxides Nd~2-x~ Ba~1+x~ Cu~1-x/2~ O~5-x~'
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 85
_journal_page_last 91
_journal_volume 21
_journal_year 1984
_chemical_formula_structural 'Nd2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu Nd2 O5'
_chemical_name_systematic 'Dineodymium barium copper(II) pentaoxide'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.695(1)
_cell_length_b 6.695(1)
_cell_length_c 5.819(2)
_cell_volume 260.8
_refine_ls_R_factor_all 0.072
_cod_database_code 1001327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 g 0.1733(4) 0.6733(4) 0. 1. 0 d
Ba1 Ba2+ 2 b 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 k 0.369(5) 0.869(5) 0.253(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001328.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001328.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001328
loop_
_publ_author_name
'Picard, J-P'
'Baud, G'
'Besse, J-P'
'Chevalier, R'
'Gasperin, M'
_publ_section_title
;
Structure cristalline du perrhenate de plomb Pb (Re O~4~)~2~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 171
_journal_page_last 176
_journal_paper_doi 10.1016/0022-5088(84)90192-9
_journal_volume 96
_journal_year 1984
_chemical_formula_structural 'Pb (Re O4)2'
_chemical_formula_sum 'O8 Pb Re2'
_chemical_name_systematic 'Lead rhenate'
_space_group_IT_number 157
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 157
_symmetry_space_group_name_Hall 'P 3 -2'
_symmetry_space_group_name_H-M 'P 3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 11.276(5)
_cell_length_b 11.276(5)
_cell_length_c 4.593(3)
_cell_volume 505.8
_refine_ls_R_factor_all 0.066
_cod_database_code 1001328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Re1 Re7+ 3 c 0.3805(3) 0. -0.0171(16) 1. 0 d
Re2 Re7+ 3 c 0.7128(2) 0. 0.4828(16) 1. 0 d
Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 d
Pb2 Pb2+ 2 b 0.3333 0.6667 0.4708(16) 1. 0 d
O1 O2- 3 c 0.2268(57) 0. 0.1188(141) 1. 0 d
O2 O2- 6 d 0.5219(42) 0.1400(41) 0.0893(92) 1. 0 d
O3 O2- 3 c 0.7274(71) 0. 0.1215(165) 1. 0 d
O4 O2- 6 d 0.7147(47) 0.1554(49) 0.6109(102) 1. 0 d
O5 O2- 3 c 0.8504(50) 0. 0.6065(130) 1. 0 d
O6 O2- 3 c 0.3947(82) 0. 0.6066(191) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re7+ 7.000
Pb2+ 2.000
O2- -2.000
|
1001329.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001329
loop_
_publ_author_name
'Abazli, H'
'Cousson, A'
'Jove, J'
'Pages, M'
'Gasperin, M'
_publ_section_title
;
Les composes Co Np F~6~ (H~2~ O)~3~ et Co U F~6~ (H~2~ O)~3~. Etude
structurale, mesur des susceptibilites magnetiques et resonance
Moessbauer (^237^Np)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/0022-5088(84)90176-0
_journal_volume 96
_journal_year 1984
_chemical_formula_structural 'Co Np F6 (H2 O)3'
_chemical_formula_sum 'Co F6 H6 Np O3'
_chemical_name_systematic 'Cobalt neptunium(IV) fluoride trihydrate'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 5
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 92.84
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.119(4)
_cell_length_b 6.908(3)
_cell_length_c 7.928(3)
_cell_volume 662.9
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'H6 Co F6 Np O3'
_cod_database_code 1001329
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
Np1 Np4+ 2 a 0. 0. 0. 1. 0 d
Np2 Np4+ 2 b 0. 0.0373(1) 0.5 1. 0 d
Co1 Co2+ 4 c 0.2497(4) 0.2691(7) 0.2476(6) 1. 0 d
F1 F1- 4 c 0.0611(6) 0.1623(11) 0.7517(10) 1. 0 d
F2 F1- 4 c 0.1677(12) 0.1641(18) 0.4457(16) 1. 0 d
F3 F1- 4 c 0.1253(6) 0.2327(16) 0.0833(11) 1. 0 d
F4 F1- 4 c 0.3868(5) 0.3071(15) 0.4109(13) 1. 0 d
F5 F1- 4 c 0.3313(13) 0.3715(22) 0.0505(18) 1. 0 d
F6 F1- 4 c 0.5745(6) 0.3930(12) 0.262(1) 1. 0 d
O1 O2- 4 c 0.1843(9) 0.4857(9) 0.8098(13) 1. 2 d
O2 O2- 4 c 0.3184(8) 0.0289(9) 0.6844(13) 1. 2 d
O3 O2- 2 b 0. 0.3962(16) 0.5 1. 2 d
O4 O2- 2 b 0. 0.6229(20) 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
Co2+ 2.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1001330.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001330
loop_
_publ_author_name
'Leclaire, A'
_publ_section_title
;
Structure de l'hexabromure de magnesium et de dimanganese dodecahydrate
Mg Mn~2~ Br~6~ (H~2~ O)~12~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 169
_journal_page_last 170
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Mg Mn2 Br6 (H2 O)12'
_chemical_formula_sum 'Br6 H24 Mg Mn2 O12'
_chemical_name_systematic
;
Magnesium dimanganese hexabromide dodecahydrate
;
_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 110.966
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.477(15)
_cell_length_b 10.031(8)
_cell_length_c 8.428(2)
_cell_volume 1063.9
_exptl_crystal_density_meas 2.52
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'H24 Br6 Mg Mn2 O12'
_cod_database_code 1001330
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Br1 Br1- 8 j 0.15785(6) 0.19363(8) 0.1484(1) 1. 0 d
Br2 Br1- 4 i 0.35154(8) 0. 0.5357(1) 1. 0 d
Mn1 Mn2+ 4 i 0.29879(11) 0. 0.2011(2) 1. 0 d
Mg1 Mg2+ 2 c 0. 0. 0.5 1. 0 d
O1 O2- 8 j 0.4224(5) 0.1534(7) 0.2305(8) 1. 2 d
O2 O2- 4 i 0.2692(8) 0. -0.0752(10) 1. 2 d
O3 O2- 8 j 0.1128(7) 0.1439(8) 0.5308(12) 1. 2 d
O4 O2- 4 i 0.0310(8) 0. 0.7564(11) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
Mn2+ 2.000
Mg2+ 2.000
O2- -2.000
|
1001331.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001331.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001331
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Cs P~8~ W~8~ O~40~: A diphosphate tungsten bronze with octagonal tunnels
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 41
_journal_page_last 48
_journal_paper_doi 10.1016/0022-4596(85)90250-6
_journal_volume 56
_journal_year 1985
_chemical_formula_structural 'Cs W8 (P2 O7)4 O12'
_chemical_formula_sum 'Cs O40 P8 W8'
_chemical_name_systematic
;
Caesium tungsten diphosphate oxide (1/8/4/12)
;
_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 1
_cell_length_a 13.061(1)
_cell_length_b 12.319(1)
_cell_length_c 5.2960(5)
_cell_volume 852.1
_refine_ls_R_factor_all 0.022
_cod_database_code 1001331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,1/2+y,-z
1/2+x,-y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2-x,y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0158(9) 0. 0.003(2) 0.124(5) 0. 0.026(1)
W1 0.00340(4) -0.00021(4) -0.0002(1) 0.00316(4) 0.00008(9) 0.00336(5)
P1 0.0045(3) 0.0007(3) 0.0003(4) 0.0038(3) 0.0010(4) 0.0045(5)
O1 0.006(2) -0.0007(10) 0.002(1) 0.008(1) 0.001(1) 0.006(1)
O2 0.011(2) -0.0002(13) -0.008(1) 0.012(2) 0.002(1) 0.014(2)
O3 0.008(1) -0.0001(13) 0.004(1) 0.016(2) -0.002(1) 0.008(1)
O4 0.008(1) 0. -0.003(3) 0.006(1) 0. .00(2)
O5 0.007(1) 0.0021(8) 0.001(1) 0.006(1) 0.001(2) 0.011(1)
O6 0.009(1) 0. -0.004(4) 0.005(1) 0. 0.014(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
Cs1 Cs1+ 4 c 0.2982(3) 0.75 0.245(1) 0.25 0 d
W1 W5+ 8 d 0.15299(1) 0.10007(1) 0.25565(4) 1. 0 d
P1 P5+ 8 d 0.01997 0.62987(9) 0.2338(3) 1. 0 d
O1 O2- 8 d 0.2600(3) 0.4189(3) 0.4855(8) 1. 0 d
O2 O2- 8 d 0.0538(4) 0.3850(4) 0.552(1) 1. 0 d
O3 O2- 8 d 0.0282(4) 0.3818(4) 0.0250(9) 1. 0 d
O4 O2- 4 c 0.1684(3) 0.25 0.255(2) 1. 0 d
O5 O2- 8 d 0.1155(3) 0.5616(3) 0.260(1) 1. 0 d
O6 O2- 4 c 0.0654(4) 0.75 0.253(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
W5+ 4.875
P5+ 5.000
O2- -2.000
|
1001332.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001332
loop_
_publ_author_name
'Cousson, A'
'Gasperin, M'
_publ_section_title
;
Nouvelle description du tetrafluorure de neptunium hydrate, Np~3~ F~12~
H~2~ O
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 804
_journal_page_last 805
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Np3 F12 H2 O'
_chemical_formula_sum 'F12 H2 Np3 O'
_chemical_name_systematic 'Neptunium(IV) 12-fluoride hydrate'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 128.77(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.023(5)
_cell_length_b 11.723(5)
_cell_length_c 8.435(4)
_cell_volume 926.9
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H2 F12 Np3 O'
_cod_database_code 1001332
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
Np1 Np4+ 2 a 0.1858 0. 0.337 1. 0 d
Np2 Np4+ 2 a 0.8141(3) 0. 0.6628(4) 1. 0 d
Np3 Np4+ 4 b 0.0534(3) 0.3277(1) 0.7845(4) 1. 0 d
Np4 Np4+ 4 b -0.0801(3) 0.6881(1) 0.1771(4) 1. 0 d
F1 F1- 4 b 0.2599(32) 0.6748(20) 0.1118(44) 1. 0 d
F2 F1- 4 b 0.2390(31) 0.6106(23) 0.7967(42) 1. 0 d
F3 F1- 4 b 0.5369(38) 0.6474(24) 0.2615(57) 1. 0 d
F4 F1- 4 b 0.4885(41) 0.8075(17) 0.9925(54) 1. 0 d
F5 F1- 4 b 0.4877(42) 0.7641(17) 0.4868(59) 1. 0 d
F6 F1- 4 b 0.2101(39) 0.8225(24) 0.8685(55) 1. 0 d
F7 F1- 4 b 0.2599(32) 0.8855(24) 0.2148(42) 1. 0 d
F8 F1- 4 b 0.9429(33) 0.8472(22) 0.7191(47) 1. 0 d
F9 F1- 4 b 0.1408(30) 0.6170(23) 0.4113(43) 1. 0 d
F10 F1- 4 b 0.3256(25) 0.8707(19) 0.5894(35) 1. 0 d
F11 F1- 2 a 0.0048(42) 0. 0.9988(69) 1. 0 d
F12 F1- 2 a 0.5740(41) 0. 0.9229(56) 1. 0 d
F13 F1- 2 a 0.4019(44) 0. 0.1113(59) 1. 0 d
F14 F1- 2 a 0.4703(53) 0. 0.5582(73) 1. 0 d
O1 O2- 2 a 0.8434(65) 0. 0.4040(91) 1. 2 d
O2 O2- 2 a 0.1307(74) 0. 0.5784(102) 1. 2 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1001333.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001333.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001333
loop_
_publ_author_name
'Giroult, J P'
'Goreaux, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Les bronzes de tungstene pyrophosphates Rb~x~ P~4~ O~8~ (W O~3~)~2m~:
etude structural du compose le plus riche en phosphore (Rb~2~ P~8~
W~16~ O~64~)
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 829
_journal_page_last 836
_journal_volume 20
_journal_year 1983
_chemical_formula_structural 'RB2 P8 W16 O64'
_chemical_formula_sum 'O64 P8 Rb2 W16'
_chemical_name_systematic 'Rubidium tungstophosphate *'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-A 2y'
_symmetry_space_group_name_H-M 'A 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 113.32(3)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.181(6)
_cell_length_b 7.519(1)
_cell_length_c 17.156(4)
_cell_volume 1206.0
_refine_ls_R_factor_all 0.06
_cod_database_code 1001333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 b 0. 0.5 0. 1. 0 d
W1 W5+ 8 j 0.41000(13) 0.25 0.13104(9) 1. 0 d
W2 W5+ 8 j 0.24283(10) 0.25 0.39220(6) 1. 0 d
P1 P5+ 8 j 0.1183(9) -1. 0.1773(6) 1. 0 dum
O1 O2- 8 j 0.216(3) 0.223(3) 0.136(2) 1. 0 d
O2 O2- 4 f 0.5 0.25 0.25 1. 0 d
O3 O2- 8 j 0.306(3) 0.25 0.006(2) 1. 0 d
O4 O2- 8 j 0.583(3) 0.25 0.115(2) 1. 0 d
O5 O2- 8 j 0.147(3) 0.280(3) 0.262(2) 1. 0 d
O6 O2- 8 j 0.039(3) 0.25 0.385(2) 1. 0 d
O7 O2- 4 i 0.155(5) 0. 0.193(3) 1. 0 d
O8 O2- 4 i 0.389(4) 0. 0.125(3) 1. 0 d
O9 O2- 4 i 0.413(5) 0.5 0.133(3) 1. 0 d
O10 O2- 4 i 0.254(4) 0.5 0.398(2) 1. 0 d
O11 O2- 4 i 0.209(4) 0. 0.375(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
W5+ 5.375
P5+ 5.000
O2- -2.000
|
1001334.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001334
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title 'Structure of Cs Mo~3~ P~5.8~ Si~2~ O~25~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1719
_journal_page_last 1720
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Cs (Mo3 P5.8 Si2 O25)'
_chemical_formula_sum 'Cs Mo3 O25 P5.8 Si2'
_chemical_name_systematic 'Caesium molybdosilicophosphate *'
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.2642(5)
_cell_length_b 8.2642(5)
_cell_length_c 17.559(2)
_cell_volume 1038.6
_refine_ls_R_factor_all 0.028
_cod_database_code 1001334
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 4 f 0.3333 -0.3333 0.02137(4) 1. 0 d
Mo2 Mo6+ 2 d -0.3333 0.3333 0.25 1. 0 d
Cs1 Cs1+ 2 c 0.3333 -0.3333 0.25 1. 0 d
P1 P4+ 12 i 0.37931(20) 0.32974(27) 0.11024(7) 0.967 0 d
Si1 Si4+ 4 e 0. 0. 0.09030(15) 1. 0 d
O1 O2- 12 i 0.11095(65) -0.41158(58) 0.09285(24) 1. 0 d
O2 O2- 12 i -0.19291(65) 0.24313(65) 0.45308(22) 1. 0 d
O3 O2- 12 i 0.46617(68) 0.33466(92) 0.18691(20) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.03544(61) -0.16229(57) 0.12292(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Cs1+ 1.000
P4+ 4.000
Si4+ 4.000
O2- -2.000
|
1001335.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001335
loop_
_publ_author_name
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Monophosphate tungsten bronzes with pentagonal tunnels (P O~2~)~4~ (W
O~3~)~2m~: Structure of two even-m members P~4~ W~12~ O~44~ (m=6) and
P~4~ W~16~ O~56~ (m=8)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1016/0022-4596(86)90038-1
_journal_volume 61
_journal_year 1986
_chemical_formula_structural 'P W3 O11'
_chemical_formula_sum 'O11 P W3'
_chemical_name_systematic 'Phosphorus tungsten oxide (1/3/11)'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2927(7)
_cell_length_b 6.5604(7)
_cell_length_c 23.549(3)
_cell_volume 817.7
_refine_ls_R_factor_all 0.033
_cod_database_code 1001335
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_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 0.0060(2) 0.0003(3) 0.0001(1) 0.0055(1) 0.0003(1) 0.0053(2)
W2 0.0050(2) -0.0003(2) -0.0001(2) 0.0044(1) -0.0005(1) 0.0059(2)
W3 0.0042(2) -0.0004(2) -0.0001(2) 0.0040(1) .0000(1) 0.0049(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
W1 W6+ 4 a 0.2439(2) 0.58394(9) -0.03053(2) 1. 0 d
W2 W6+ 4 a 0.2595(2) 0.76049(7) -0.40333(3) 1. 0 d
W3 W6+ 4 a 0.2446(2) 0.92212(7) -0.15928(2) 1. 0 d
P1 P5+ 4 a 0.2682(8) 0.1172(4) -0.2952(2) 1. 0 d
O1 O2- 4 a 0.748(4) 0.258(2) -0.4021(6) 1. 0 d
O2 O2- 4 a 0.742(4) 0.086(2) -0.0342(5) 1. 0 d
O3 O2- 4 a 0.739(5) 0.426(2) -0.1669(6) 1. 0 d
O4 O2- 4 a 0.522(3) 0.068(2) -0.1384(7) 1. 0 d
O5 O2- 4 a 0.022(2) 0.107(2) -0.1297(6) 1. 0 d
O6 O2- 4 a 0.221(3) 0.053(2) -0.2338(6) 1. 0 d
O7 O2- 4 a -0.041(3) 0.439(2) -0.0618(7) 1. 0 d
O8 O2- 4 a -0.026(2) 0.273(2) -0.5039(6) 1. 0 d
O9 O2- 4 a 0.054(3) 0.261(2) -0.3112(8) 1. 0 d
O10 O2- 4 a 0.525(3) 0.219(2) -0.3023(7) 1. 0 d
O11 O2- 4 a 0.461(2) 0.397(2) -0.0710(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.670
P5+ 5.000
O2- -2.000
|
1001336.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001336
loop_
_publ_author_name
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Monophosphate tungsten bronzes with pentagonal tunnels (P O~2~)~4~ (W
O~3~)~2m~: Structure of two even-m members P~4~ W~12~ O~44~ (m=6) and
P~4~ W~16~ O~56~ (m=8)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1016/0022-4596(86)90038-1
_journal_volume 61
_journal_year 1986
_chemical_formula_structural 'P W4 O14'
_chemical_formula_sum 'O14 P W4'
_chemical_name_systematic 'Phosphorus tungsten oxide (1/4/14)'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2943(5)
_cell_length_b 6.5534(4)
_cell_length_c 29.700(4)
_cell_volume 1030.5
_refine_ls_R_factor_all 0.043
_cod_database_code 1001336
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_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 0.0106(2) 0.0007(5) -0.0005(5) 0.0088(2) 0.0024(2) 0.0067(2)
W2 0.0071(3) 0.0018(4) .0000(4) 0.0060(2) 0.0017(2) 0.0062(2)
W3 0.0097(2) 0.0008(6) .0000(6) 0.0080(2) 0.0024(2) 0.0063(2)
W4 0.0057(2) 0.0004(5) 0.0001(4) 0.0047(2) 0.0004(2) 0.0038(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
W1 W6+ 4 a 0.2567(3) 0.4119(1) 0.02580(3) 1. 0 d
W2 W6+ 4 a 0.2601(3) 0.0696(1) 0.12794(2) 1. 0 d
W3 W6+ 4 a 0.7531(3) 0.7440(1) 0.07507(2) 1. 0 d
W4 W6+ 4 a 0.7548(3) 0.4097(1) 0.17830(2) 1. 0 d
P1 P5+ 4 a 0.734(1) 0.2163(6) 0.2866(1) 1. 0 d
O1 O2- 4 a 0.256(5) 0.245(2) 0.0797(4) 1. 0 d
O2 O2- 4 a 0.240(5) 0.075(2) 0.3708(5) 1. 0 d
O3 O2- 4 a 0.241(5) 0.420(2) 0.4736(5) 1. 0 d
O4 O2- 4 a 0.767(4) 0.280(2) 0.2378(4) 1. 0 d
O5 O2- 4 a 0.754(7) 0.409(3) 0.3153(6) 1. 0 d
O6 O2- 4 a 0.042(3) 0.225(3) -0.0038(6) 1. 0 d
O7 O2- 4 a 0.480(3) 0.264(3) 0.1616(6) 1. 0 d
O8 O2- 4 a -0.052(4) 0.074(3) 0.2995(7) 1. 0 d
O9 O2- 4 a 0.456(3) 0.440(3) 0.3909(5) 1. 0 d
O10 O2- 4 a 0.030(4) 0.056(3) 0.4519(6) 1. 0 d
O11 O2- 4 a -0.026(4) 0.222(3) 0.1548(6) 1. 0 d
O12 O2- 4 a 0.471(4) 0.118(3) 0.2914(7) 1. 0 d
O13 O2- 4 a -0.041(3) 0.386(3) 0.3979(6) 1. 0 d
O14 O2- 4 a 0.536(4) 0.108(3) 0.4442(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.750
P5+ 5.000
O2- -2.000
|
1001337.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001337
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
(Cs~.75~ K~.25~) (Nb, Ti) U~2~ O~11~: un Niobotitanouranate Alcalin de
Type Sructural Nouveau
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 136
_journal_page_last 138
_journal_volume 42
_journal_year 1986
_chemical_formula_structural '(Cs.75 K.25) (Nb Ti) U2 O11'
_chemical_formula_sum 'Cs0.75 K0.25 Nb O11 Ti U2'
_chemical_name_systematic
;
Caesium potassium niobium titanium uranium oxide (.75/.25/1/1/2/11)
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-A 2 2a'
_symmetry_space_group_name_H-M 'A m a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.630(2)
_cell_length_b 10.923(2)
_cell_length_c 13.609(3)
_cell_volume 1134.2
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'Cs.75 K.25 Nb O11 Ti U2'
_cod_database_code 1001337
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
-x,-y,-z
x,y,-z
1/2+x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 8 g 0.25 0.22691(1) 0.2691(3) 1. 0 d
Nb1 Nb5+ 8 e 0. 0. 0.3692(1) 0.5 0 d
Ti1 Ti4+ 8 e 0. 0. 0.3692(1) 0.5 0 d
Cs1 Cs1+ 4 a 0. 0. 0. 0.75 0 d
O1 O2- 4 b 0. 0.5 0. 0.75 0 d
O2 O2- 8 f 0.0488(66) 0.3994(43) 0. 0.125 0 d
O3 O2- 8 g 0.25 0.8161(9) 0.1248(8) 1. 0 d
O4 O2- 8 g 0.25 0.1397(9) 0.1502(8) 1. 0 d
O5 O2- 8 g 0.25 0.5413(7) 0.1467(6) 1. 0 d
O6 O2- 16 h 0.0347(8) 0.3532(5) 0.1994(4) 1. 0 d
K1 K1+ 8 f 0.0188(41) 0.1584(26) 0. 0.125 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Nb5+ 5.000
Ti4+ 4.000
Cs1+ 1.000
O2- -2.000
K1+ 1.000
|
1001338.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001338
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du niobouranate de cesium:CsNbUo~6~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 404
_journal_page_last 406
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Cs Nb U O6'
_chemical_formula_sum 'Cs Nb O6 U'
_chemical_name_systematic 'Caesium niobium uranium hexaoxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.08(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.430(1)
_cell_length_b 8.700(1)
_cell_length_c 10.668(2)
_cell_volume 665.8
_refine_ls_R_factor_all 0.052
_cod_database_code 1001338
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
U1 U6+ 4 e 0.01284(6) 0.98185(4) 0.32143(3) 1. 0 d
Nb1 Nb5+ 4 e 0.1135(1) 0.15138(9) 0.05572(8) 1. 0 d
Cs1 Cs1+ 4 e 0.5409(1) 0.2289(1) 0.86097(9) 1. 0 d
O1 O2- 4 e 0.7722(12) 0.0231(9) 0.2677(9) 1. 0 d
O2 O2- 4 e 0.7415(13) 0.059(1) 0.6279(8) 1. 0 d
O3 O2- 4 e 0.9654(13) 0.0574(8) 0.8888(7) 1. 0 d
O4 O2- 4 e 0.0314(14) 0.1464(8) 0.4937(7) 1. 0 d
O5 O2- 4 e 0.3475(15) 0.1341(11) 0.0709(9) 1. 0 d
O6 O2- 4 e 0.0751(13) 0.2132(8) 0.2216(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Nb5+ 5.000
Cs1+ 1.000
O2- -2.000
|
1001339.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:37:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001339
loop_
_publ_author_name
'Gasperin, M.'
_publ_section_title
;
Synthese en monocristaux et structure du monouranate de sodium \b-Na~2~UO~4~
;
_journal_coden_ASTM JSSCBI
_journal_issue 3
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 316
_journal_page_last 319
_journal_paper_doi 10.1016/0022-4596(85)90282-8
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Na2 U O4'
_chemical_formula_sum 'Na2 O4 U'
_chemical_name_systematic 'Disodium uranate'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.802(2)
_cell_length_b 5.969(2)
_cell_length_c 11.699(3)
_cell_volume 405.2
_refine_ls_R_factor_all 0.075
_cod_database_code 1001339
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
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 16 m 0. 0.0496(28) 0.3377(12) 0.5 0 d
O1 O2- 32 p 0.1065(54) 0.0339(40) 0.1532(21) 0.25 0 d
O2 O2- 32 p 0.2049(58) 0.2916(47) 0.0470(25) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
O2- -2.000
|
1001340.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001340
loop_
_publ_author_name
'Cousson, A'
'Abazli, H'
'Jove, J'
'Gasperin, M'
_publ_section_title
;
Synthese et etude structurale des composes Co Np~2~ F~10~ (H~2~ O)~8~
et Cu Np~2~ F~10~ (H~2~ O)~6~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 155
_journal_page_last 168
_journal_paper_doi 10.1016/0022-5088(85)90115-8
_journal_volume 109
_journal_year 1985
_chemical_formula_structural 'Co Np2 F10 (H2 O)8'
_chemical_formula_sum 'Co F10 H16 Np2 O8'
_chemical_name_systematic 'Cobalt dineptunium decafluoride octahydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 94.12
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.803(2)
_cell_length_b 7.040(2)
_cell_length_c 11.066(3)
_cell_volume 684.0
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H16 Co F10 Np2 O8'
_cod_database_code 1001340
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Np1 Np4+ 4 e 0.17715(2) 0.15392(3) 0.04555(2) 1. 0 d
Co1 Co2+ 2 d 0. 0. 0.5 1. 0 d
F1 F1- 4 e 0.4388(4) 0.2036(6) 0.0684(4) 1. 0 d
F2 F1- 4 e 0.2147(4) 0.4709(6) 0.1013(4) 1. 0 d
F3 F1- 4 e 0.0008(4) 0.9368(5) 0.1105(3) 1. 0 d
F4 F1- 4 e 0.2922(5) 0.8596(5) 0.1117(4) 1. 0 d
F5 F1- 4 e 0.2120(5) 0.1649(6) 0.2453(4) 1. 0 d
O1 O2- 4 e 0.0354(6) 0.5657(8) 0.2858(5) 1. 2 d
O2 O2- 4 e 0.3658(6) 0.4738(8) 0.3382(5) 1. 2 d
O3 O2- 4 e 0.1660(6) 0.8827(8) 0.3934(5) 1. 2 d
O4 O2- 4 e 0.0742(6) 0.2754(8) 0.4738(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
Co2+ 2.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1001341.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001341
loop_
_publ_author_name
'Cousson, A'
'Abazli, H'
'Jove, J'
'Gasperin, M'
_publ_section_title
;
Synthese et etude structurale des composes Co Np~2~ F~10~ (H~2~ O)~8~
et Cu Np~2~ F~10~ (H~2~ O)~6~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 155
_journal_page_last 168
_journal_paper_doi 10.1016/0022-5088(85)90115-8
_journal_volume 109
_journal_year 1985
_chemical_formula_structural 'Cu Np2 F10 (H2 O)6'
_chemical_formula_sum 'Cu F10 H12 Np2 O6'
_chemical_name_systematic 'Copper dineptunium decafluoride hexahydrate'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 96.63
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 19.043(4)
_cell_length_b 7.128(2)
_cell_length_c 8.593(2)
_cell_volume 1158.6
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H12 Cu F10 Np2 O6'
_cod_database_code 1001341
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-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
Np1 Np4+ 4 g 0.21968(1) 0.09221(2) 0.31504(1) 1. 0 d
Cu1 Cu2+ 2 d 0. 0.5 0. 1. 0 d
F1 F1- 4 g 0.8101(1) 0.3233(3) 0.01400(3) 1. 0 d
F2 F1- 4 g 0.2013(1) 0.0448(3) 0.05167(3) 1. 0 d
F3 F1- 4 g 0.1854(1) 0.3894(3) 0.18798(3) 1. 0 d
F4 F1- 4 g 0.8962(1) 0.0885(4) 0.21719(4) 1. 0 d
F5 F1- 4 g 0.3070(1) 0.2754(3) 0.22427(3) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 2 d
O2 O2- 4 g 0.4218(2) 0.1628(7) 0.05022(4) 1. 2 d
O3 O2- 4 g 0.5654(2) 0.1804(6) 0.10594(4) 1. 2 d
O4 O2- 2 e 0. 0.3451(6) 0.25 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
Cu2+ 2.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1001342.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001342
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
Tl Mo~2~^IV^ P~3~ O~12~: A Molybdenophosphate with a Tunnel Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 301
_journal_page_last 305
_journal_paper_doi 10.1016/0022-4596(85)90297-X
_journal_volume 59
_journal_year 1985
_chemical_formula_structural 'Tl (Mo2 P3 O12)'
_chemical_formula_sum 'Mo2 O12 P3 Tl'
_chemical_name_systematic 'Thallium dimolybdenotriphosphate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.836(1)
_cell_length_b 9.255(1)
_cell_length_c 12.288(1)
_cell_volume 1004.9
_refine_ls_R_factor_all 0.055
_cod_database_code 1001342
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 8 e 0.24728(18) 0.029870(9) 0.10109(7) 1. 0 d
Tl1 Tl1+ 4 d -0.18018(23) 0.16397(13) 0.25 1. 0 d
P1 P5+ 4 c -0.0255(5) 0.25 0. 1. 0 d
P2 P5+ 8 e 0.4084(4) 0.3602(3) 0.1296(2) 1. 0 d
O1 O2- 4 d 0.2147(16) 0.0175(14) 0.25 1. 0 d
O2 O2- 8 e 0.1234(19) -0.1507(14) 0.0703(9) 1. 0 d
O3 O2- 8 e 0.2986(14) 0.0495(10) -0.0606(8) 1. 0 d
O4 O2- 8 e 0.3866(14) 0.1994(9) 0.1222(9) 1. 0 d
O5 O2- 8 e 0.4287(12) -0.1052(11) 0.1153(10) 1. 0 d
O6 O2- 8 e 0.0666(16) 0.1624(13) 0.0803(8) 1. 0 d
O7 O2- 4 d 0.3564(20) 0.4099(18) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Tl1+ 1.000
P5+ 5.000
O2- -2.000
|
1001343.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001343
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
TlMo~2~P~3~O~12~: A Molybdenophosphate with a Tunnel Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 301
_journal_page_last 305
_journal_paper_doi 10.1016/0022-4596(85)90297-X
_journal_volume 59
_journal_year 1985
_chemical_formula_structural 'Tl Mo2 P3 O12'
_chemical_formula_sum 'Mo2 O12 P3 Tl'
_chemical_name_systematic 'Thallium molybdenophosphate *'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.836(1)
_cell_length_b 9.255(1)
_cell_length_c 12.288(1)
_cell_volume 1004.9
_refine_ls_R_factor_all 0.055
_cod_database_code 1001343
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 8 e 0.24728(18) 0.029870(9) 0.10109(7) 1. 0 d
Tl1 Tl3+ 4 d -0.18018(23) 0.16397(13) 0.25 1. 0 d
P1 P4+ 4 c -0.0255(5) 0.25 0. 1. 0 d
P2 P4+ 8 e 0.4084(4) 0.3602(3) 0.1296(2) 1. 0 d
O1 O2- 4 d 0.2147(16) 0.0175(14) 0.25 1. 0 d
O2 O2- 8 e 0.1234(19) -0.1507(14) 0.0703(9) 1. 0 d
O3 O2- 8 e 0.2986(14) 0.0495(10) -0.0606(8) 1. 0 d
O4 O2- 8 e 0.3866(14) 0.1994(9) 0.1222(9) 1. 0 d
O5 O2- 8 e 0.4287(12) -0.1052(11) 0.1153(10) 1. 0 d
O6 O2- 8 e 0.0666(16) 0.1624(13) 0.0803(8) 1. 0 d
O7 O2- 4 d 0.3564(20) 0.4099(18) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Tl3+ 3.000
P4+ 4.330
O2- -2.000
_cod_duplicate_entry 1001342
|
1001344.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001344
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Mo P~3~ Si O~11~: A silicophosphate of molybdenum(III)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 290
_journal_paper_doi 10.1016/0022-4596(87)90235-0
_journal_volume 71
_journal_year 1987
_chemical_formula_structural 'Mo (P3 Si O11)'
_chemical_formula_sum 'Mo O11 P3 Si'
_chemical_name_systematic 'Molybdenum(III) silicophosphate'
_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 110.05(6)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.584(2)
_cell_length_b 8.416(1)
_cell_length_c 14.180(1)
_cell_volume 1635.0
_refine_ls_R_factor_all 0.027
_cod_database_code 1001344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 8 f 0.09088(1) 0.25000(3) 0.02267(1) 1. 0 d
P1 P5+ 8 f -0.03788(4) 0.04756(7) 0.14195(5) 1. 0 d
P2 P5+ 8 f 0.31616(4) 0.09844(7) 0.14196(4) 1. 0 d
P3 P5+ 8 f 0.38628(4) 0.10398(7) 0.35802(4) 1. 0 d
Si1 Si4+ 8 f 0.21046(4) 0.25007(2) 0.38147(4) 1. 0 d
O1 O2- 8 f 0.23377(14) 0.21326(25) 0.11828(16) 1. 0 d
O2 O2- 8 f 0.08549(15) 0.43527(24) 0.11821(16) 1. 0 d
O3 O2- 8 f 0.04877(14) 0.10172(26) 0.11823(16) 1. 0 d
O4 O2- 8 f 0.12876(16) 0.41264(27) -0.07075(16) 1. 0 d
O5 O2- 8 f 0.10645(15) 0.06507(26) -0.07045(16) 1. 0 d
O6 O2- 8 f -0.05580(13) 0.27268(23) -0.07059(15) 1. 0 d
O7 O2- 8 f -0.09733(13) 0.19396(24) 0.15953(15) 1. 0 d
O8 O2- 4 e 0. -0.03410(31) 0.25 1. 0 d
O9 O2- 4 d 0.25 0.25 0.5 1. 0 d
O10 O2- 8 f 0.21861(14) 0.42708(21) 0.34057(15) 1. 0 d
O11 O2- 8 f 0.27458(13) 0.12886(23) 0.34066(15) 1. 0 d
O12 O2- 8 f 0.39187(13) 0.14213(24) 0.25005(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001345.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001345
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title 'Structure du borate d'uranium U B~2~ O~6~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2031
_journal_page_last 2033
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'U B2 O6'
_chemical_formula_sum 'B2 O6 U'
_chemical_name_systematic 'Uranium borate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 122.18(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.504(3)
_cell_length_b 4.183(1)
_cell_length_c 10.453(3)
_cell_volume 462.7
_exptl_crystal_density_meas 5.1
_refine_ls_R_factor_all 0.066
_cod_database_code 1001345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 e 0. 0.2407(1) 0.25 1. 0 d
B1 B3+ 8 f 0.3013(6) 0.1484(15) 0.2509(10) 1. 0 d
O1 O2- 8 f 0.1026(7) 0.2433(8) 0.7562(11) 1. 0 d
O2 O2- 8 f 0.2983(4) 0.1830(11) 0.7614(7) 1. 0 d
O3 O2- 8 f 0.0893(9) 0.2439(12) 0.4487(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
B3+ 3.000
O2- -2.000
|
1001346.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:37:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001346
loop_
_publ_author_name
'Gasperin, M.'
_publ_section_title
;
Synthese en monocristaux et structure du monouranate de sodium \b-Na~2~UO~4~
;
_journal_coden_ASTM JSSCBI
_journal_issue 3
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 316
_journal_page_last 319
_journal_paper_doi 10.1016/0022-4596(85)90282-8
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Na2 U O4'
_chemical_formula_sum 'Na2 O4 U'
_chemical_name_systematic 'Disodium uranate - \b'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.802(2)
_cell_length_b 5.969(2)
_cell_length_c 11.699(3)
_cell_volume 405.2
_refine_ls_R_factor_all 0.075
_cod_duplicate_entry 1001339
_cod_database_code 1001346
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
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 16 m 0. 0.0496(28) 0.3377(12) 0.5 0 d
O1 O2- 32 p 0.1065(54) 0.0339(40) 0.1532(21) 0.25 0 d
O2 O2- 32 p 0.2049(58) 0.2916(47) 0.0470(25) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
O2- -2.000
|
1001347.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001347
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borouranate de calcium: Ca B~2~ U~2~ O~10~.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1247
_journal_page_last 1250
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Ca B2 U2 O10'
_chemical_formula_sum 'B2 Ca O10 U2'
_chemical_name_systematic 'Calcium diboron diuranium decaoxide'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 5
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 96.97(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.512(3)
_cell_length_b 8.169(2)
_cell_length_c 6.582(1)
_cell_volume 881.3
_refine_ls_R_factor_all 0.028
_cod_database_code 1001347
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
U1 U6+ 2 a 0. 0. 0. 1. 0 d
U2 U6+ 2 a 0. 0.5001(3) 0. 1. 0 d
U3 U6+ 4 c 0.12015(1) 0.0005(2) 0.55893(3) 1. 0 d
Ca1 Ca2+ 4 c 0.3370(1) -0.0041(8) 0.4172(2) 1. 0 d
B1 B3+ 4 c 0.1966(4) -0.0078(37) 0.0767(9) 1. 0 d
B2 B3+ 4 c 0.3032(4) 0.0004(25) 0.8386(10) 1. 0 d
O1 O2- 4 c 0.1891(3) -0.0044(22) 0.2788(7) 1. 0 d
O2 O2- 4 c 0.4503(3) -0.0129(19) 0.2290(7) 1. 0 d
O3 O2- 4 c 0.2778(3) 0.0019(21) 0.0316(7) 1. 0 d
O4 O2- 4 c 0.8673(3) 0.0067(12) 0.0725(6) 1. 0 d
O5 O2- 4 c 0.3813(3) 0.0166(12) 0.8072(8) 1. 0 d
O6 O2- 4 c 0.6076(5) 0.2768(9) 0.5421(11) 1. 0 d
O7 O2- 4 c 0.0095(3) 0.0293(6) 0.3109(7) 1. 0 d
O8 O2- 4 c 0.2507(3) 0.0399(9) 0.6747(9) 1. 0 d
O9 O2- 4 c 0.1382(5) 0.217(1) 0.5818(12) 1. 0 d
O10 O2- 4 c 0.0108(17) 0.2267(23) 0.0553(33) 0.5 0 d
O11 O2- 4 c -0.0107(23) 0.7694(22) -0.0372(31) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Ca2+ 2.000
B3+ 3.000
O2- -2.000
|
1001348.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001348
loop_
_publ_author_name
'Caignaert, V'
'Hervieu, M'
'Domenges, B'
'Nguyen, N'
'Pannetier, J'
'Raveau, B'
_publ_section_title
;
BaMn~1-x~Fe~x~O~3-d~, an Oxygen-Deficient ~6~H' Oxide Electron
Microscopy, Powder Neutron Diffraction, and Moessbauer Study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 107
_journal_page_last 117
_journal_paper_doi 10.1016/0022-4596(88)90060-6
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Ba Mn.767 Fe.233 O2.87'
_chemical_formula_sum 'Ba Fe0.233 Mn0.767 O2.87'
_chemical_name_systematic 'Barium manganese iron oxide *'
_space_group_IT_number 187
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 187
_symmetry_space_group_name_Hall 'P -6 2'
_symmetry_space_group_name_H-M 'P -6 m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.687(2)
_cell_length_b 5.687(2)
_cell_length_c 14.167(4)
_cell_volume 396.8
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Ba Fe.233 Mn.767 O2.87'
_cod_database_code 1001348
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
y-x,y,z
x,x-y,z
-y,-x,-z
y-x,y,-z
x,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
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 1 d 0.3333 0.6667 0.5 1. 0 d
Ba3 Ba2+ 2 h 0.3333 0.6667 0.178(2) 1. 0 d
Ba4 Ba2+ 2 i 0.6667 0.3333 0.342(2) 1. 0 d
Mn1 Mn4+ 2 g 0. 0. 0.243(6) 0.87 0 d
Fe1 Fe3+ 2 g 0. 0. 0.243(6) 0.13(8) 0 d
Mn2 Mn4+ 2 g 0. 0. 0.417(4) 0.98 0 d
Fe2 Fe3+ 2 g 0. 0. 0.417(4) 0.02(3) 0 d
Mn3 Mn4+ 2 i 0.6667 0.3333 0.113(3) 0.46 0 d
Fe3 Fe3+ 2 i 0.6667 0.3333 0.113(3) 0.54 0 d
O1 O2- 3 k 0.848(2) 0.696(4) 0.5 1. 0 d
O2 O2- 3 j 0.523(2) 0.046(4) 0. 0.74(4) 0 d
O3 O2- 6 n 0.836(1) 0.672(2) 0.166(1) 1. 0 d
O4 O2- 6 n 0.152(2) 0.304(4) 0.329(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1001349.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001349
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Small atomic displacements in the molybdenophosphates A Mo~2~ P~3~
O~12~ (A = K, Rb, Tl).
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 226
_journal_page_last 229
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'K (Mo2 P3 O12)'
_chemical_formula_sum 'K Mo2 O12 P3'
_chemical_name_systematic 'Potassium dimolybdenophosphate(V)'
_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 8
_cell_length_a 17.6398(14)
_cell_length_b 9.1761(4)
_cell_length_c 12.3000(8)
_cell_volume 1990.9
_refine_ls_R_factor_all 0.028
_cod_database_code 1001349
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
Mo1 Mo4+ 8 d 0.12134(3) 0.02863(11) 0.10175(12) 1. 0 d
Mo2 Mo4+ 8 d 0.12450(4) 0.47391(11) 0.60141(11) 1. 0 d
K1 K1+ 4 c 0.10031(39) 0.66689(67) 0.25 1. 0 d
K2 K1+ 4 c 0.08105(32) 0.84247(80) 0.75 1. 0 d
P1 P5+ 8 d 0.01489(6) 0.74720(45) 0.00178(45) 1. 0 d
P2 P5+ 8 d 0.20556(11) 0.35957(26) 0.12961(38) 1. 0 d
P3 P5+ 8 d 0.19862(11) 0.12906(26) 0.63085(39) 1. 0 d
O1 O2- 4 c 0.10472(45) 0.02559(130) 0.25 1. 0 d
O2 O2- 4 c 0.10652(49) 0.48839(129) 0.75 1. 0 d
O3 O2- 8 d 0.05640(37) -0.15278(87) 0.08164(71) 1. 0 d
O4 O2- 8 d 0.07186(31) 0.66286(80) 0.56816(67) 1. 0 d
O5 O2- 8 d 0.15340(34) 0.45462(92) 0.43975(94) 1. 0 d
O6 O2- 8 d 0.14505(37) 0.03630(117) -0.06255(111) 1. 0 d
O7 O2- 8 d 0.19308(36) 0.19962(84) 0.11840(92) 1. 0 d
O8 O2- 8 d 0.18794(42) 0.29250(91) 0.62266(90) 1. 0 d
O9 O2- 8 d 0.21839(34) 0.59600(96) 0.61991(80) 1. 0 d
O10 O2- 8 d 0.21117(36) -0.11109(103) 0.11836(105) 1. 0 d
O11 O2- 8 d 0.03343(41) 0.16459(119) 0.07897(94) 1. 0 d
O12 O2- 8 d 0.02990(38) 0.35452(109) 0.57243(105) 1. 0 d
O13 O2- 4 c 0.17997(51) 0.40904(135) 0.25 1. 0 d
O14 O2- 4 c 0.17094(65) 0.08079(164) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001350.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001350
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Small atomic displacements in the molybdenophosphates A Mo~2~ P~3~
O~12~ (A = K, Rb, Tl).
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 226
_journal_page_last 229
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Rb (Mo2 P3 O12)'
_chemical_formula_sum 'Mo2 O12 P3 Rb'
_chemical_name_systematic 'Rubidium dimolybdenotriphosphate(V)'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8314(8)
_cell_length_b 9.2368(7)
_cell_length_c 12.3051(9)
_cell_volume 1003.8
_refine_ls_R_factor_all 0.044
_cod_database_code 1001350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 8 e 0.24652(4) 0.02802(3) 0.10087(2) 1. 0 d
Rb1 Rb1+ 4 d -0.18821(22) 0.16311(14) 0.25 1. 0 d
P1 P5+ 4 c -0.02482(18) 0.25 0. 1. 0 d
P2 P5+ 8 e 0.40860(14) 0.36033(12) 0.12994(10) 1. 0 d
O1 O2- 4 d 0.21299(61) 0.01666(57) 0.25 1. 0 d
O2 O2- 8 e 0.12278(66) -0.14951(54) 0.06757(42) 1. 0 d
O3 O2- 8 e 0.30063(49) 0.04952(43) -0.06219(30) 1. 0 d
O4 O2- 8 e 0.38755(52) 0.19860(39) 0.12234(37) 1. 0 d
O5 O2- 8 e 0.42622(45) -0.10685(46) 0.11402(40) 1. 0 d
O6 O2- 8 e 0.07001(52) 0.16336(52) 0.08040(37) 1. 0 d
O7 O2- 4 d 0.36130(82) 0.41003(69) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001351.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001351
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Na~2~U~2~O~7~: Synthese et structure d'un monocristal
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 83
_journal_page_last 90
_journal_paper_doi 10.1016/0022-5088(86)90198-0
_journal_volume 119
_journal_year 1986
_chemical_formula_structural 'Na (U O1.5) O2'
_chemical_formula_sum 'Na O3.5 U'
_chemical_name_systematic 'Sodium uranate *'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.911(2)
_cell_length_b 3.911(2)
_cell_length_c 17.857(5)
_cell_volume 236.5
_refine_ls_R_factor_all 0.082
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001351
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 36 i -0.0163(13) -0.0600(6) 0.0054(1) 0.0833 0 d
Na1 Na1+ 3 b 0. 0. 0.5 1. 0 d
O1 O2- 6 c 0. 0. 0.1048(22) 0.75 0 d
O2 O2- 18 h 0.0455(15) -0.0455 0.3514(22) 0.332 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
O2- -2.000
|
1001352.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001352
loop_
_publ_author_name
'Caignaert, V.'
'Nguyen, N.'
'Hervieu, M.'
'Raveau, B.'
_publ_section_title
;
Sr~2~Mn~2~O~5~, an oxygen-defect perovskite with Mn(III) in square
pyramidal coordination
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 479
_journal_page_last 484
_journal_paper_doi 10.1016/0025-5408(85)90101-1
_journal_volume 20
_journal_year 1985
_chemical_formula_structural 'Sr2 Mn2 O5'
_chemical_formula_sum 'Mn2 O5 Sr2'
_chemical_name_systematic 'Distrontium dimanganese pentaoxide'
_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 5.523(1)
_cell_length_b 10.761(5)
_cell_length_c 3.811(1)
_cell_volume 226.5
_exptl_crystal_thermal_history
;
SrCO3 and Mn3O4 were first mixed and heated at 1100\%C in air, and
then heated at 1450\%C in air.
The resulting product was heated in an evacuated silica ampoule at
500\%C in the presence of zirconium.
;
_refine_ls_R_factor_all 0.031
_cod_depositor_comments
;
After consulting the originnal paper, fixing coordinate x for the Sr
site, adding B-factors, adding sample thermal history and fixing
author name syntax.
Saulius Gra\<zulis
2013-10-30
;
_cod_database_code 1001352
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
_atom_site_B_iso_or_equiv
Sr1 Sr2+ 4 h 0.2847(1) 0.3631(1) 0.5 1. 0 d 0.51
Mn1 Mn3+ 4 g 0.2583(2) 0.1236(1) 0. 1. 0 d 0.02
O1 O2- 4 h 0.2790(1) 0.0912(4) 0.5 1. 0 d 0.73
O2 O2- 4 g 0.5530(6) 0.2259(5) 0. 1. 0 d 0.05
O3 O2- 2 b 0. 0. 0. 1. 0 d 0.06
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Mn3+ 3.000
O2- -2.000
|
1001353.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001353
loop_
_publ_author_name
'Mezaoui, D'
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
A M~3~ O~9~ (M~2~ O~4~)~n~: A series of oxides derived from the rutile
structure by chemical twinning
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1039
_journal_page_last 1044
_journal_paper_doi 10.1016/0025-5408(86)90218-7
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'Ba Ti3 Nb4 O17'
_chemical_formula_sum 'Ba Nb4 O17 Ti3'
_chemical_name_systematic 'Barium titanium niobium oxide (1/3/4/17)'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.639(7)
_cell_length_b 8.957(11)
_cell_length_c 21.145(16)
_cell_volume 1257.4
_exptl_crystal_density_meas 4.89
_refine_ls_R_factor_all 0.09
_cod_database_code 1001353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0. 0.9807(9) 0.25 1. 0 d
Ti1 Ti4+ 8 f 0. 0.1026(13) 0.0568(4) 0.6 0 d
Nb1 Nb5+ 8 f 0. 0.1026(13) 0.0568(4) 0.4 0 d
Ti2 Ti4+ 8 f 0. 0.3446(10) 0.3404(4) 0.225 0 d
Nb2 Nb5+ 8 f 0. 0.3446(10) 0.3404(4) 0.775 0 d
Ti3 Ti4+ 8 f 0. 0.7359(10) 0.3878(6) 0.3 0 d
Nb3 Nb5+ 8 f 0. 0.7359(10) 0.3878(6) 0.7 0 d
Ti4 Ti4+ 4 b 0. 0.5 0.5 0.75 0 d
Nb4 Nb5+ 4 b 0. 0.5 0.5 0.25 0 d
O1 O2- 8 f 0. 0.546(5) 0.3365(14) 1. 0 d
O2 O2- 4 c 0. 0.304(5) 0.25 1. 0 d
O3 O2- 8 f 0. 0.315(4) 0.4549(18) 1. 0 d
O4 O2- 8 f 0. 0.889(5) 0.4539(13) 1. 0 d
O5 O2- 8 f 0. 0.120(4) 0.3570(16) 1. 0 d
O6 O2- 16 h 0.195(3) 0.197(3) 0.6571(10) 1. 0 d
O7 O2- 16 h 0.280(4) 0.096(3) 0.4562(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001354.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001354
loop_
_publ_author_name
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
New substituted copper titanates with the Ca Cu~3~ Ti~4~ O~12~
structure: Li (Cu~3-x~ Li~x~) (Ti~3-x~ M~1+x~) O~12~ (M(V)=Nb:
12<x<.33; M(V)=Ta: x=.33)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 311
_journal_page_last 317
_journal_paper_doi 10.1016/0022-4596(87)90200-3
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'Li (Cu2.67 Li.33) (Ti2.67 Nb1.33) O12'
_chemical_formula_sum 'Cu2.67 Li1.33 Nb1.33 O12 Ti2.67'
_chemical_name_systematic
;
Lithium copper titanium niobium oxide (1.33/2.67/2.67/1.33/12)
;
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.4314(3)
_cell_length_b 7.4314(3)
_cell_length_c 7.4314(3)
_cell_volume 410.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1001354
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
Li1 Li1+ 24 g 0.11(1) 0.06(1) 0. 0.08 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 0.89 0 d
Li2 Li1+ 6 b 0. 0.5 0.5 0.11 0 d
Ti1 Ti4+ 8 c 0.25 0.25 0.25 0.67 0 d
Nb1 Nb5+ 8 c 0.25 0.25 0.25 0.33 0 d
O1 O2- 24 g 0.310(1) 0.180(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1001355.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001355
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure de trois niobouranates d'ions monovalents: Tl
Nb~2~ U~2~ O~11.5~, K Nb U O~6~, et Rb Nb U O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 219
_journal_page_last 224
_journal_paper_doi 10.1016/0022-4596(87)90357-4
_journal_volume 67
_journal_year 1987
_chemical_formula_structural 'Tl Nb2 U2 O11.5'
_chemical_formula_sum 'Nb2 O11.5 Tl U2'
_chemical_name_systematic 'Thallium niobium uranium oxide (1/2/2/11.5)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2bc 2a'
_symmetry_space_group_name_H-M 'P m n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.713(3)
_cell_length_b 10.329(4)
_cell_length_c 13.947(5)
_cell_volume 1111.1
_refine_ls_R_factor_all 0.067
_cod_database_code 1001355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,-y,-z
-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 c 0.25 0.2046(1) 0.2105(1) 1. 0 d
U2 U6+ 4 c 0.25 0.8353(1) 0.7612(1) 1. 0 d
Nb1 Nb5+ 8 d 0.4992(2) 0.4609(1) 0.1090(1) 1. 0 d
Tl1 Tl1+ 8 d 0.0200(3) 0.8685(2) 0.0418(1) 0.5 0 d
O1 O2- 4 c 0.25 0.1089(24) 0.1045(15) 1. 0 d
O2 O2- 4 c 0.25 0.4047(22) 0.1178(15) 1. 0 d
O3 O2- 4 c 0.25 0.4343(24) 0.6356(17) 1. 0 d
O4 O2- 8 d 0.5306(20) 0.2903(14) 0.1715(12) 1. 0 d
O5 O2- 4 c 0.25 0.5020(21) 0.8590(16) 1. 0 d
O6 O2- 4 c 0.25 0.2321(21) 0.8386(15) 1. 0 d
O7 O2- 4 c 0.25 0.8013(22) 0.1855(17) 1. 0 d
O8 O2- 8 d 0.0349(19) 0.5791(13) 0.2195(11) 1. 0 d
O9 O2- 8 d 0.0505(25) 0.6133(16) 0.0197(12) 0.75 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Nb5+ 5.000
Tl1+ 1.000
O2- -2.000
|
1001356.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001356
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure de trois niobouranates d'ions monovalents: Tl
Nb~2~ U~2~ O~11.5~, K Nb U O~6~, et Rb Nb U O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 219
_journal_page_last 224
_journal_paper_doi 10.1016/0022-4596(87)90357-4
_journal_volume 67
_journal_year 1987
_chemical_formula_structural 'K Nb U O6'
_chemical_formula_sum 'K Nb O6 U'
_chemical_name_systematic 'Potassium niobium uranium oxide'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2bc 2ac'
_symmetry_space_group_name_H-M 'P c a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.579(2)
_cell_length_b 11.321(4)
_cell_length_c 15.259(5)
_cell_volume 1309.3
_exptl_crystal_density_meas 4.73
_refine_ls_R_factor_all 0.082
_cod_database_code 1001356
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
-x,-y,-z
1/2-x,y,1/2+z
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
U1 U6+ 8 c 0.1248(2) 0.0228(1) 0.2593(1) 1. 0 d
Nb1 Nb5+ 8 c 0.3857(4) 0.7499(2) 0.1453(2) 1. 0 d
K1 K1+ 8 c 0.3651(38) 0.2494(12) 0.0912(11) 0.64 0 d
K2 K1+ 8 c 0.3625(34) 0.0742(18) 0.0200(17) 0.36 0 d
O1 O2- 8 c 0.6287(29) 0.0564(15) 0.1422(12) 1. 0 d
O2 O2- 8 c 0.1240(33) 0.1047(17) 0.1614(12) 1. 0 d
O3 O2- 8 c 0.1228(28) 0.7068(13) 0.1630(13) 1. 0 d
O4 O2- 8 c 0.3370(29) 0.9032(19) 0.2020(19) 1. 0 d
O5 O2- 8 c 0.9148(24) 0.8977(18) 0.2074(21) 1. 0 d
O6 O2- 8 c 0.3645(174) 0.7421(23) 0.0340(16) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Nb5+ 5.000
K1+ 1.000
O2- -2.000
|
1001357.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001357.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001357
loop_
_publ_author_name
'Ledesert, M'
'Raveau, B'
_publ_section_title
;
Ba Cd~2~ Cl~6~ (H~2~ O)~5~. A pyrochlore with 16(d) and 32(e) positions
both fully occupied
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 340
_journal_page_last 345
_journal_paper_doi 10.1016/0022-4596(87)90372-0
_journal_volume 67
_journal_year 1987
_chemical_formula_structural 'Ba Cd2 Cl6 (H2 O)5'
_chemical_formula_sum 'Ba Cd2 Cl6 H10 O5'
_chemical_name_systematic 'Barium dicadmium hexachloride pentahydrate'
_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 13.797(1)
_cell_length_b 13.797(1)
_cell_length_c 13.797(1)
_cell_volume 2626.4
_refine_ls_R_factor_all 0.022
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H10 Ba Cd2 Cl6 O5'
_cod_database_code 1001357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 16 d 0.5 0.5 0.5 0.5 0 d
O1 O2- 16 d 0.5 0.5 0.5 0.5 2 d
Cd1 Cd2+ 16 c 0. 0. 0. 1. 0 d
Cl1 Cl1- 48 f 0.32095(7) 0.125 0.125 1. 0 d
O2 O2- 32 e 0.70251(20) 0.70251 0.70251 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
O2- -2.000
Cd2+ 2.000
Cl1- -1.000
H1+ 1.000
|
1001358.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001358.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001358
loop_
_publ_author_name
'Nedjar, R'
'Borel, M M'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Une Nouvelle Forme de Trioxyde de Tungstene: Les Oxydes W O~3~ et W
O~3~ 0.5(H~2~ O) a Structure Pyrochlore
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 91
_journal_page_last 97
_journal_paper_doi 10.1016/0025-5408(88)90229-2
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'W O3 (H2 O).5'
_chemical_formula_sum 'H O3.5 W'
_chemical_name_systematic 'Tungsten oxide hemihydrate'
_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 16
_cell_length_a 10.206(3)
_cell_length_b 10.206(3)
_cell_length_c 10.206(3)
_cell_volume 1063.1
_refine_ls_R_factor_all 0.07
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001358
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 16 c 0. 0. 0. 1. 0 d
O1 O2- 48 f 0.418(5) 0.125 0.125 1. 0 d
O2 O2- 8 a 0.125 0.125 0.125 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1001359.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001359.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001359
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borouranate de sodium, Na B U O~5~.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 415
_journal_page_last 416
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Na B U O5'
_chemical_formula_sum 'B Na O5 U'
_chemical_name_systematic 'Sodium borouranate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2ac'
_symmetry_space_group_name_H-M 'P c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.712(3)
_cell_length_b 5.780(1)
_cell_length_c 6.862(2)
_cell_volume 424.9
_refine_ls_R_factor_all 0.075
_cod_database_code 1001359
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,y,-z
1/2+x,-y,1/2-z
-x,-y,-z
x,y,1/2-z
1/2+x,-y,z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 d 0.0674(1) 0.0979(1) 0.25 1. 0 d
Na1 Na1+ 4 c 0.25 0.5999(14) 0. 1. 0 d
B1 B3+ 4 d 0.8519(15) 0.7967(33) 0.25 1. 0 d
O1 O2- 8 e 0.4123(7) 0.1288(16) 0.4173(13) 1. 0 d
O2 O2- 4 d 0.6682(11) 0.1528(22) 0.25 1. 0 d
O3 O2- 4 d 0.2426(9) 0.3185(19) 0.25 1. 0 d
O4 O2- 4 d 0.4649(12) 0.6544(22) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
B3+ 3.000
O2- -2.000
|
1001360.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001360
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du diborouranate de magnesium, Mg B~2~ U O~7~.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2264
_journal_page_last 2266
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Mg B2 U O7'
_chemical_formula_sum 'B2 Mg O7 U'
_chemical_name_systematic
;
Magnesium diborouranate - prepared at 1473 K
;
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2ac'
_symmetry_space_group_name_H-M 'P c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.747(3)
_cell_length_b 7.315(2)
_cell_length_c 7.911(2)
_cell_volume 564.0
_exptl_crystal_thermal_history 'prepared at 1473 K'
_refine_ls_R_factor_all 0.034
_cod_database_code 1001360
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,y,-z
1/2+x,-y,1/2-z
-x,-y,-z
x,y,1/2-z
1/2+x,-y,z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 d 0.0501(1) 0.2255(1) 0.25 1. 0 d
Mg1 Mg2+ 4 d 0.4519(2) 0.2353(3) 0.25 1. 0 d
B1 B3+ 4 d 0.2135(7) 0.5318(9) 0.25 1. 0 d
B2 B3+ 4 d 0.2581(7) 0.8739(8) 0.25 1. 0 d
O1 O2- 4 d 0.2685(5) 0.3623(6) 0.25 1. 0 d
O2 O2- 4 d 0.8686(5) 0.0169(6) 0.25 1. 0 d
O3 O2- 8 e 0.0484(4) 0.2278(5) 0.4764(5) 1. 0 d
O4 O2- 4 d 0.0750(5) 0.5444(6) 0.25 1. 0 d
O5 O2- 4 d 0.7997(5) 0.3147(6) 0.25 1. 0 d
O6 O2- 4 d 0.6268(5) 0.0745(6) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Mg2+ 2.000
B3+ 3.000
O2- -2.000
|
1001361.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001361
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Small Atomic Displacements in the Molybdenophospates A Mo~2~ P~3~ O~12~
(A= K, Rb, Tl)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 226
_journal_page_last 229
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'K Mo2 (P O4)3'
_chemical_formula_sum 'K Mo2 O12 P3'
_chemical_name_systematic 'Potassium dimolybdotriphosphate'
_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 8
_cell_length_a 17.6398(14)
_cell_length_b 9.1761(4)
_cell_length_c 12.3000(8)
_cell_volume 1990.9
_refine_ls_R_factor_all 0.028
_cod_database_code 1001361
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
Mo1 Mo4+ 8 d 0.12134(3) 0.02863(11) 0.10175(12) 1. 0 d
Mo2 Mo4+ 8 d 0.12450(4) 0.47391(11) 0.60141(11) 1. 0 d
K1 K1+ 4 c 0.10031(39) 0.66689(67) 0.25 1. 0 d
K2 K1+ 4 c 0.08105(32) 0.84247(80) 0.75 1. 0 d
P1 P5+ 8 d 0.01489(6) 0.74720(45) 0.00178(45) 1. 0 d
P2 P5+ 8 d 0.20556(11) 0.35957(26) 0.12961(38) 1. 0 d
P3 P5+ 8 d 0.19862(11) 0.12906(26) 0.63085(39) 1. 0 d
O1 O2- 4 c 0.10472(45) 0.02559(130) 0.25 1. 0 d
O2 O2- 4 c 0.10652(49) 0.48839(129) 0.75 1. 0 d
O3 O2- 8 d 0.05640(37) -0.15278(87) 0.08164(71) 1. 0 d
O4 O2- 8 d 0.07186(31) 0.66286(80) 0.56816(67) 1. 0 d
O5 O2- 8 d 0.15340(34) 0.45462(92) 0.43975(94) 1. 0 d
O6 O2- 8 d 0.140510(37) 0.03630(117) -0.06255(111) 1. 0 d
O7 O2- 8 d 0.19308(36) 0.19962(84) 0.11840(92) 1. 0 d
O8 O2- 8 d 0.18794(42) 0.29250(91) 0.62266(90) 1. 0 d
O9 O2- 8 d 0.21839(34) 0.59600(96) 0.61991(80) 1. 0 d
O10 O2- 8 d 0.21117(36) -0.11109(103) 0.11836(105) 1. 0 d
O11 O2- 8 d 0.03343(41) 0.16459(119) 0.07897(94) 1. 0 d
O12 O2- 8 d 0.02990(38) 0.35452(109) 0.57243(105) 1. 0 d
O13 O2- 4 c 0.17997(51) 0.40904(135) 0.25 1. 0 d
O14 O2- 4 c 0.17094(65) 0.08079(164) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001362.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001362
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Small Atomic Displacements in the Molybdenophospates A Mo2 P3 O12 (A=
K, Rb, Tl)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 226
_journal_page_last 229
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Rb Mo2 (P O4)3'
_chemical_formula_sum 'Mo2 O12 P3 Rb'
_chemical_name_systematic 'Rubidium dimolybdotriphosphate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8314(8)
_cell_length_b 9.2368(7)
_cell_length_c 12.3051(9)
_cell_volume 1003.8
_refine_ls_R_factor_all 0.044
_cod_database_code 1001362
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 8 e 0.24652(4) 0.02802(3) 0.10087(2) 1. 0 d
Rb1 Rb1+ 4 d -0.18821(22) 0.16311(14) 0.25 1. 0 d
P1 P5+ 4 c -0.02482(18) 0.25 0. 1. 0 d
P2 P5+ 8 e 0.40860(14) 0.36033(12) 0.12994(10) 1. 0 d
O1 O2- 4 d 0.21299(61) 0.01666(57) 0.25 1. 0 d
O2 O2- 8 e 0.12278(66) -0.14951(54) 0.06757(42) 1. 0 d
O3 O2- 8 e 0.30063(49) 0.04952(43) -0.06219(30) 1. 0 d
O4 O2- 8 e 0.38755(52) 0.19860(39) 0.12234(37) 1. 0 d
O5 O2- 8 e 0.42622(45) -0.10685(46) 0.11402(40) 1. 0 d
O6 O2- 8 e 0.07001(52) 0.16336(52) 0.08040(37) 1. 0 d
O7 O2- 4 d 0.36130(82) 0.41003(69) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
_cod_duplicate_entry 1001350
|
1001363.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001363.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001363
loop_
_publ_author_name
'Leclaire, A'
'Lamire, M'
'Raveau, B'
_publ_section_title
;
Mo~4~ P~6~ Si~2~ O~25~, an Mo(^III^) phosphosilicate closely related to
V~3~ P~5~ Si O~19~: oxygen non-stoichiometry in silicophosphates.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1181
_journal_page_last 1184
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Mo4 (P6 Si2 O25)'
_chemical_formula_sum 'Mo4 O25 P6 Si2'
_chemical_name_systematic
;
Tetramolybdenum(III) tecto-hexaphosphodisilicate
;
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 14.705(4)
_cell_length_b 14.705(4)
_cell_length_c 7.3986(5)
_cell_volume 1385.5
_refine_ls_R_factor_all 0.065
_cod_database_code 1001363
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 6 g 0.33924(4) 0.34042(4) 0.07322(7) 1. 0 d
Mo2 Mo3+ 6 g 0.32866(4) 0.32620(4) 0.42460(7) 1. 0 d
P1 P5+ 6 g 0.4368(1) 0.1886(1) 0.2501(2) 1. 0 d
P2 P5+ 6 g 0.0856(1) 0.2301(1) 0.2470(2) 1. 0 d
P3 P5+ 6 g 0.1036(1) -0.4776(1) 0.2550(2) 1. 0 d
Si1 Si4+ 2 c 0. 0. 0.2895(5) 1. 0 d
Si2 Si4+ 2 d 0.3333 -0.3333 0.2155(6) 1. 0 d
Si3 Si4+ 2 d -0.3333 0.3333 0.2163(6) 1. 0 d
O1 O2- 6 g 0.2063(3) 0.3018(4) 0.2422(9) 1. 0 d
O2 O2- 6 g 0.2521(4) 0.2184(4) -0.0920(8) 1. 0 d
O3 O2- 6 g 0.3646(4) 0.2369(4) 0.2390(8) 1. 0 d
O4 O2- 6 g 0.4747(4) 0.3786(4) -0.0710(8) 1. 0 d
O5 O2- 6 g 0.4303(3) 0.4598(3) 0.2674(7) 1. 0 d
O6 O2- 6 g 0.3026(5) 0.4364(5) -0.0762(9) 1. 0 d
O7 O2- 6 g 0.2326(4) 0.1891(4) -0.4313(8) 1. 0 d
O8 O2- 6 g 0.4545(5) 0.3624(4) -0.4115(9) 1. 0 d
O9 O2- 6 g 0.2897(5) 0.4122(5) -0.417(1) 1. 0 d
O10 O2- 6 g 0.0691(3) 0.1177(3) 0.2098(7) 1. 0 d
O11 O2- 1 b 0. 0. 0.5 1. 0 d
O12 O2- 6 g 0.4057(5) -0.2155(4) 0.282(1) 1. 0 d
O13 O2- 6 g -0.2852(4) 0.2638(4) 0.285(1) 1. 0 d
O14 O2- 2 d -0.3333 0.3333 0.0007(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001364.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001364.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001364
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Na~2~U~2~O~7~: Synthese et structure d'un monocristal
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 83
_journal_page_last 90
_journal_paper_doi 10.1016/0022-5088(86)90198-0
_journal_volume 119
_journal_year 1986
_chemical_formula_structural 'Na (U O1.5) O2'
_chemical_formula_sum 'Na O3.5 U'
_chemical_name_systematic 'Sodium uranate *'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.911(2)
_cell_length_b 3.911(2)
_cell_length_c 17.857(5)
_cell_volume 236.5
_refine_ls_R_factor_all 0.082
_cod_duplicate_entry 1001351
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001364
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 36 i -0.0163(13) -0.0600(6) 0.0054(1) 0.0833 0 d
Na1 Na1+ 3 b 0. 0. 0.5 1. 0 d
O1 O2- 6 c 0. 0. 0.1048(22) 0.75 0 d
O2 O2- 18 h 0.0455(15) -0.0455 0.3514(22) 0.332 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
O2- -2.000
|
1001365.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001365
loop_
_publ_author_name
'Er Rakho, L'
'Michel, C'
'Raveau, B'
_publ_section_title
;
La~8-x~ Sr~x~ Cu~8~ O~20~: An Oxygen-Deficient Perovskite Built of Cu
O~6~, Cu O~5~, and Cu O~4~ Polyhedra
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 514
_journal_page_last 519
_journal_paper_doi 10.1016/0022-4596(88)90138-7
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'La6.4 Sr1.6 Cu8 O20'
_chemical_formula_sum 'Cu8 La6.4 O20 Sr1.6'
_chemical_name_systematic
;
Lanthanum strontium copper oxide (6.4/1.6/8/20)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.8461(8)
_cell_length_b 10.8461(8)
_cell_length_c 3.8631(10)
_cell_volume 454.4
_refine_ls_R_factor_all 0.149
_cod_database_code 1001365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 j 0.2621(2) 0.4693(2) 0.5 0.8 0 d
Sr1 Sr2+ 8 j 0.2621(2) 0.4693(2) 0.5 0.2 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 d 0.5 0. 0. 1. 0 d
Cu3 Cu2+ 4 g 0.2196(2) 0.7196(2) 0. 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 2 c 0.5 0. 0.5 1. 0 d
O3 O2- 4 h 0.2169(3) 0.7169(3) 0.5 1. 0 d
O4 O2- 4 g 0.3757(3) 0.8757(3) 0. 1. 0 d
O5 O2- 8 i 0.1615(3) 0.0960(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.200
O2- -2.000
|
1001366.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001366
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Martin, C'
'Raveau, B'
_publ_section_title
;
The 125 K Superconductor Tl~2-x~ Ba~2~ Ca~2~ Cu~3~ O~10+d~: A Tentative
Structural Model
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 428
_journal_page_last 432
_journal_paper_doi 10.1016/0022-4596(88)90376-3
_journal_volume 74
_journal_year 1988
_chemical_formula_structural 'Tl1.82 Ba2 Ca1.9 Cu3 O10.94'
_chemical_formula_sum 'Ba2 Ca1.9 Cu3 O10.94 Tl1.82'
_chemical_name_systematic
;
Thallium(I,III) barium calcium copper(III) oxide (1.82/2/1.9/3/10.94)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.85
_cell_length_b 3.85
_cell_length_c 35.6
_cell_volume 527.7
_refine_ls_R_factor_all 0.07
_cod_database_code 1001366
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
Tl1 Tl3+ 4 e 0. 0. 0.2185(6) 0.879(9) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.6428(4) 1. 0 d
Ca1 Ca2+ 4 e 0. 0. 0.5432(1) 0.97 0 d
Tl2 Tl2+ 4 e 0. 0. 0.5432(1) 0.03 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 4 e 0. 0. 0.0995(8) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.049(6) 0.47(6) 0 d
O3 O2- 8 g 0. 0.5 0.095(3) 1. 0 d
O4 O2- 4 e 0. 0. 0.155(5) 1. 0 d
O5 O2- 4 e 0. 0. 0.718(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Tl2+ 2.160
Cu3+ 2.870
O2- -2.000
|
1001367.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001367
loop_
_publ_author_name
'Hervieu, M'
'Maignan, A'
'Martin, C'
'Michel, C'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A New Member of the Thallium Superconductive Series. The "1212" Oxide
Tl Ba~2~ Ca Cu~2~ O~8-y~: Importance of Oxygen Content
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 212
_journal_page_last 215
_journal_paper_doi 10.1016/0022-4596(88)90321-0
_journal_volume 75
_journal_year 1988
_chemical_formula_structural 'Tl Ba2 Ca Cu2 O7'
_chemical_formula_sum 'Ba2 Ca Cu2 O7 Tl'
_chemical_name_systematic
;
Thallium(III) dibarium calcium dicopper(II,III) oxide
;
_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 3.833
_cell_length_b 3.833
_cell_length_c 12.68
_cell_volume 186.3
_refine_ls_R_factor_all 0.07
_cod_database_code 1001367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 g 0. 0. 0.287(1) 1. 0 d
Tl2 Tl3+ 1 a 0. 0. 0. 0.1 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.9 0 d
Cu1 Cu3+ 2 f 0.5 0.5 0.130(2) 0.95(7) 0 d
O1 O2- 4 i 0. 0.5 0.125(6) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.323(6) 1. 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Cu3+ 2.580
O2- -2.000
|
1001368.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001368
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Ge~3~ P~6~ Si~2~ O~25~: A Cage Structure Closely Related to the
Intersecting Tunnel Structure K Mo~3~ P~6~ Si~2~ O~25~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 397
_journal_page_last 402
_journal_paper_doi 10.1016/0022-4596(88)90180-6
_journal_volume 75
_journal_year 1988
_chemical_formula_structural 'Ge3 P6 Si2 O25'
_chemical_formula_sum 'Ge3 O25 P6 Si2'
_chemical_name_systematic 'Germanium phosphatosilicate *'
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.994(1)
_cell_length_b 7.994(1)
_cell_length_c 16.513(2)
_cell_volume 913.9
_refine_ls_R_factor_all 0.043
_cod_database_code 1001368
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-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 f 0.33333 -0.33333 0.02428(7) 1. 0 d
Ge2 Ge4+ 2 c -0.33333 0.33333 0.25 1. 0 d
P1 P5+ 12 i -0.33737(32) 0.04715(24) 0.39208(9) 1. 0 d
Si1 Si4+ 4 e 0. 0. 0.15330(24) 1. 0 d
O1 O2- 12 i 0.42337(75) -0.11542(80) 0.08972(34) 1. 0 d
O2 O2- 12 i 0.19788(84) -0.24656(78) -0.04130(34) 1. 0 d
O3 O2- 12 i -0.33410(127) 0.13712(93) 0.31159(30) 1. 0 d
O4 O2- 2 a 0. 0. 0.25 1. 0 d
O5 O2- 12 i 0.04513(79) 0.20567(78) 0.11759(37) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001369.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001369
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A Mo(III) Phosphate with a Cage Structure: Na Mo P~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1016/0022-4596(88)90200-9
_journal_volume 76
_journal_year 1988
_chemical_formula_structural 'Na Mo (P2 O7)'
_chemical_formula_sum 'Mo Na O7 P2'
_chemical_name_systematic 'Sodium molybdenum(III) diphosphate'
_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 111.868(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.4195(3)
_cell_length_b 8.1084(4)
_cell_length_c 9.7598(4)
_cell_volume 544.9
_refine_ls_R_factor_all 0.035
_cod_database_code 1001369
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
Mo1 Mo3+ 4 e 0.25843(2) 0.00547(2) 0.24845(1) 1. 0 d
P1 P5+ 4 e 0.07446(6) 0.25293(6) 0.45875(5) 1. 0 d
P2 P5+ 4 e -0.32763(6) 0.21689(6) 0.45738(5) 1. 0 d
Na1 Na1+ 4 e 0.28421(23) 0.48235(22) 0.28787(19) 1. 0 d
O1 O2- 4 e 0.53989(21) 0.08981(20) 0.35713(17) 1. 0 d
O2 O2- 4 e 0.30868(25) -0.20968(18) 0.38279(15) 1. 0 d
O3 O2- 4 e 0.17033(27) 0.12870(21) 0.39527(19) 1. 0 d
O4 O2- 4 e -0.02348(20) -0.08760(17) 0.13034(16) 1. 0 d
O5 O2- 4 e 0.19160(26) 0.22060(18) 0.12102(16) 1. 0 d
O6 O2- 4 e 0.37151(22) -0.10667(18) 0.09997(16) 1. 0 d
O7 O2- 4 e -0.12504(21) 0.16453(19) 0.44471(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001370.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001370
loop_
_publ_author_name
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Les tellurates mixtes Li~2~ Zr Te O~6~ et Li~2~ Hf Te O~6~: un nouveau
phenomene d'ordre dans la famille corindon
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 124
_journal_page_last 135
_journal_paper_doi 10.1016/0022-4596(88)90309-X
_journal_volume 75
_journal_year 1988
_chemical_formula_structural 'Li2 Zr Te O6'
_chemical_formula_sum 'Li2 O6 Te Zr'
_chemical_name_systematic 'Dilithium zirconium tellurium oxide'
_space_group_IT_number 146
_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 5.172(2)
_cell_length_b 5.172(2)
_cell_length_c 13.847(6)
_cell_volume 320.8
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1001370
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 3 a 0. 0. 0.29(1) 1. 0 d
Li2 Li1+ 3 a 0. 0. 0.76(1) 1. 0 d
Zr1 Zr4+ 3 a 0. 0. 0.993(1) 1. 0 d
Te1 Te6+ 3 a 0. 0. 0.500(1) 1. 0 d
O1 O2- 9 b 0.049(2) 0.355(3) 0.077(4) 1. 0 d
O2 O2- 9 b 0.652(2) 0.962(2) 0.576(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zr4+ 4.000
Te6+ 6.000
O2- -2.000
|
1001371.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001371
loop_
_publ_author_name
'Leclaire, A'
'Chahboun, H'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Concerning the Intersecting Tunnel Structure of a Novel
Vanadyldiphosphate K~2~ (V O~3~) (P~2~ O~7~)~2~ and Its Structural
Relationships with Other V(V) and V(IV) Phosphates and Relatives
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 170
_journal_page_last 179
_journal_paper_doi 10.1016/0022-4596(88)90105-3
_journal_volume 77
_journal_year 1988
_chemical_formula_structural 'K2 (V O)3 (P2 O7)2'
_chemical_formula_sum 'K2 O17 P4 V3'
_chemical_name_systematic 'Dipotassium vanadtobiphosphate'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.407(1)
_cell_length_b 11.3438(7)
_cell_length_c 7.2964(15)
_cell_volume 1440.8
_refine_ls_R_factor_all 0.049
_cod_database_code 1001371
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
V1 V4+ 4 a 0.1005(2) 0.6612(3) 0.25 1. 0 d
V2 V4+ 4 a 0.1901(2) 0.3392(3) 0.2692(19) 1. 0 d
V3 V4+ 4 a 0.0013(4) 0.0017(6) 0.0412(14) 1. 0 d
K1 K1+ 4 a 0.1728(4) 0.1371(6) 0.7612(37) 1. 0 d
K2 K1+ 4 a 0.3619(5) 0.0352(7) 0.2418(31) 1. 0 d
P1 P5+ 4 a 0.3247(10) 0.3886(15) -0.0430(29) 1. 0 d
P2 P5+ 4 a 0.3285(10) 0.3916(14) -0.4435(32) 1. 0 d
P3 P5+ 4 a 0.0297(8) 0.2898(14) 0.0511(26) 1. 0 d
P4 P5+ 4 a 0.0258(8) 0.2936(14) 0.4589(25) 1. 0 d
O1 O2- 4 a 0.1534(8) 0.5488(13) 0.2773(48) 1. 0 d
O2 O2- 4 a 0.1560(14) 0.7569(23) 0.4344(40) 1. 0 d
O3 O2- 4 a 0.1436(14) 0.7662(22) 0.0641(44) 1. 0 d
O4 O2- 4 a 0.0273(16) 0.6255(25) 0.46303(37) 1. 0 d
O5 O2- 4 a 0.0177(16) 0.6289(25) 0.0933(37) 1. 0 d
O6 O2- 4 a 0.1093(19) 0.3465(25) 0.0540(57) 1. 0 d
O7 O2- 4 a 0.1092(19) 0.3299(25) 0.4523(52) 1. 0 d
O8 O2- 4 a 0.2638(12) 0.4137(20) 0.4163(33) 1. 0 d
O9 O2- 4 a 0.2216(10) 0.2074(16) 0.2410(59) 1. 0 d
O10 O2- 4 a 0.2504(11) 0.4086(19) 0.0433(38) 1. 0 d
O11 O2- 4 a 0.0327(13) 0.1702(24) -0.0117(37) 1. 0 d
O12 O2- 4 a 0.0071(14) 0.0095(20) 0.2699(64) 1. 0 d
O13 O2- 4 a -0.0181(13) -0.1649(23) 0.0486(45) 1. 0 d
O14 O2- 4 a -0.1101(14) 0.0328(22) 0.0604(40) 1. 0 d
O15 O2- 4 a 0.1112(14) -0.0263(22) 0.0309(43) 1. 0 d
O16 O2- 4 a -0.0078(8) 0.2921(13) 0.2483(53) 1. 0 d
O17 O2- 4 a 0.3022(12) 0.4297(19) -0.237(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001372.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001372
loop_
_publ_author_name
'Rulmont, A'
'Tarte, P'
'Foumakoye, G'
'Fransolet, A M'
'Choisnet, J'
_publ_section_title
;
The disordered Spinel Na Ag Mo O~4~ and Its High Temperature, Ordered
Orthorhombic Polymorph
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 18
_journal_page_last 25
_journal_paper_doi 10.1016/0022-4596(88)90188-0
_journal_volume 76
_journal_year 1988
_chemical_formula_structural 'Na Ag Mo O4'
_chemical_formula_sum 'Ag Mo Na O4'
_chemical_name_systematic 'Sodium silver molybenum oxide -II'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.384(1)
_cell_length_b 7.1220(8)
_cell_length_c 5.5933(6)
_cell_volume 413.7
_refine_ls_R_factor_all 0.079
_cod_database_code 1001372
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0.5 0.5 0.5 0.94 0 d
Ag1 Ag1+ 4 a 0.5 0.5 0.5 0.06 0 d
Ag2 Ag1+ 4 c 0.1384(5) 0.25 0.509(5) 0.94 0 d
Na2 Na1+ 4 c 0.1384(5) 0.25 0.509(5) 0.06 0 d
Mo1 Mo6+ 4 c 0.316(1) 0.25 0.0009(80) 1. 0 d
O1 O2- 4 c 0.3559(58) 0.25 0.2965(68) 1. 0 d
O2 O2- 4 c 0.1595(44) 0.25 -0.068(11) 1. 0 d
O3 O2- 8 d 0.3760(29) -0.9532(47) -0.1254(39) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ag1+ 1.000
Mo6+ 6.000
O2- -2.000
|
1001373.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001373
loop_
_publ_author_name
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Tl Ba~2-x~ Ca~2+x~ Cu~3~ O~10-y~ : un supraconducteur a 120 K, nouveau
terme d'une grande famille d'intercroissances de couches multiples
types chlorure de sodium et de couches multiples de type perovskite
deficitaires en oxygene
;
_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 27
_journal_page_last 32
_journal_volume 307
_journal_year 1988
_chemical_formula_structural 'Tl0.93 Ba2 Ca2 Cu3 O8.84'
_chemical_formula_sum 'Ba2 Ca2 Cu3 O8.84 Tl0.93'
_chemical_name_systematic
;
Barium calcium copper(II,III) thallium oxide (2/2/4/.93/8.84)
;
_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 3.844
_cell_length_b 3.844
_cell_length_c 15.88
_cell_volume 234.6
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'Ba2 Ca2 Cu3 O8.84 Tl.93'
_cod_database_code 1001373
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 1 b 0. 0. 0.5 0.93(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.3259(5) 1.00(2) 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.092(1) 1.00(2) 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 2 g 0. 0. 0.1934(7) 1. 0 d
O1 O2- 2 f 0. 0.5 0. 1.00(2) 0 d
O2 O2- 2 g 0. 0. 0.10(1) 0.32(5) 0 d
O3 O2- 4 i 0. 0.5 0.204(3) 0.80(6) 0 d
O4 O2- 2 g 0. 0. 0.328(2) 1. 0 d
O5 O2- 1 d 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ba2+ 2.000
Ca2+ 2.000
Cu3+ 2.920
O2- -2.000
|
1001374.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001374.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001374
loop_
_publ_author_name
'Riou, D'
'Labbe, P'
'Goreaud, M'
_publ_section_title
;
Les pyrophosphates A(II)~x~ M P~2~ O~7~: Synthese et etude structurale
de Ba Co P~2~ O~7~ et Ba Ni P~2~ O~7~
;
_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 1751
_journal_page_last 1756
_journal_volume 307
_journal_year 1988
_chemical_formula_structural 'Ca Co P2 O7'
_chemical_formula_sum 'Ca Co O7 P2'
_chemical_name_systematic 'Calcium cobalt diphosphate'
_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 66.407(6)
_cell_angle_beta 83.264(5)
_cell_angle_gamma 87.579(6)
_cell_formula_units_Z 2
_cell_length_a 6.5476(3)
_cell_length_b 6.5441(6)
_cell_length_c 6.5743(5)
_cell_volume 256.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1001374
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
Ca1 Ca2+ 2 i 0.12125(6) 0.79788(7) 0.73522(6) 1. 0 d
Co1 Co2+ 2 i 0.35252(4) 0.22913(4) 0.89645(5) 1. 0 d
P1 P5+ 2 i 0.65607(7) 0.67868(8) 0.63701(8) 1. 0 d
P2 P5+ 2 i 0.14190(7) 0.74041(7) 0.23083(7) 1. 0 d
O1 O2- 2 i 0.0590(2) 0.8592(2) 0.3759(2) 1. 0 d
O2 O2- 2 i 0.3143(3) 0.8665(3) 0.0487(3) 1. 0 d
O3 O2- 2 i 0.7372(2) 0.7458(2) 0.7893(3) 1. 0 d
O4 O2- 2 i 0.3760(3) 0.1505(3) 0.6006(3) 1. 0 d
O5 O2- 2 i 0.5843(2) 0.4227(3) 0.2534(3) 1. 0 d
O6 O2- 2 i 0.9779(2) 0.6759(3) 0.1204(2) 1. 0 d
O7 O2- 2 i 0.7603(3) 0.4790(2) 0.6033(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1001375.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001375
loop_
_publ_author_name
'Riou, D'
'Labbe, P'
'Goreaud, M'
_publ_section_title
;
Les pyrophosphates A(II)~x~ M P~2~ O~7~: Synthese et etude structurale
de Ba Co P~2~ O~7~ et Ba Ni P~2~ O~7~
;
_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 903
_journal_page_last 907
_journal_volume 307
_journal_year 1988
_chemical_formula_structural 'Ba Co P2 O7'
_chemical_formula_sum 'Ba Co O7 P2'
_chemical_name_systematic 'Barium cobalt diphosphate'
_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 101.217(4)
_cell_angle_beta 84.191(8)
_cell_angle_gamma 89.319(8)
_cell_formula_units_Z 2
_cell_length_a 5.3230(6)
_cell_length_b 7.5799(4)
_cell_length_c 7.1174(3)
_cell_volume 280.1
_refine_ls_R_factor_all 0.04
_cod_database_code 1001375
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
Ba1 Ba2+ 2 i 0.2135(1) 0.06964(6) 0.22740(7) 1. 0 d
Co1 Co2+ 2 i 0.1983(2) 0.6043(2) 0.3744(3) 1. 0 d
P1 P5+ 2 i 0.7096(4) 0.4047(3) 0.1849(4) 1. 0 d
P2 P5+ 2 i 0.7070(4) 0.7911(3) 0.2713(3) 1. 0 d
O1 O2- 2 i 0.933(1) 0.8033(7) 0.3895(8) 1. 0 d
O2 O2- 2 i 0.463(1) 0.7990(8) 0.3968(9) 1. 0 d
O3 O2- 2 i 0.715(1) 0.9313(8) 0.1503(8) 1. 0 d
O4 O2- 2 i 0.733(1) 0.5964(8) 0.1269(8) 1. 0 d
O5 O2- 2 i 0.103(1) 0.5941(8) 0.662(1) 1. 0 d
O6 O2- 2 i 0.778(2) 0.267(1) 0.007(2) 1. 0 d
O7 O2- 2 i 0.558(1) 0.6027(7) 0.727(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1001376.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001376
loop_
_publ_author_name
'Domenges, B'
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
La~3~ Ba~3~ Cu~6~ O~14+x~: A Single Phase Or A Mixture?
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 73
_journal_page_last 84
_journal_paper_doi 10.1002/pssa.2211070106
_journal_volume 107
_journal_year 1988
_chemical_formula_structural 'La1.5 Ba1.5 Cu3 O7.02'
_chemical_formula_sum 'Ba1.5 Cu3 La1.5 O7.02'
_chemical_name_systematic
;
Lanthanum barium copper oxide (1.5/1.5/3/7.02)
;
_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 3.9098(1)
_cell_length_b 3.9098(1)
_cell_length_c 11.7058(5)
_cell_volume 178.9
_refine_ls_R_factor_all 0.024
_cod_database_code 1001376
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.15(10) 0. 0. 0.15(10) 0. 1.11(18)
La2 0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
Ba1 0.76(12) 0. 0. 0.76(12) 0. 2.36(24)
Cu1 2.85(17) 0. 0. 2.85(17) 0. 0.26(26)
Cu2 0.38(8) 0. 0. 0.38(8) 0. 0.28(16)
O1 3.45(17) 0. 0. 3.45(17) 0. .0(2)
O2 0.64(11) 0. 0. 0.65(11) 0. 1.26(9)
O3 11.56(83) 0. 0. 3.71(44) 0. 1.30(36)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 1 d 0.5 0.5 0.5 1. 0 d
La2 La3+ 2 h 0.5 0.5 0.1816(3) 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1816(3) 0.75 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3452(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.1577(4) 0.94(1) 0 d
O2 O2- 4 i 0. 0.5 0.3638(2) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.57(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.180
O2- -2.000
|
1001377.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001377
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of the tetragonal high-T~c~ superconductor Y
Ba~2~ (Cu~.95~ Fe~.05~)~3~ O~7~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 972
_journal_page_last 973
_journal_volume 153
_journal_year 1988
_chemical_formula_analytical 'Y Ba2 (Fe.05 Cu.95)3 O7'
_chemical_formula_structural 'Y Ba2 Cu2.98 O6.92'
_chemical_formula_sum 'Ba2 Cu2.98 O6.92 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.9)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.863(1)
_cell_length_b 3.863(1)
_cell_length_c 11.626(3)
_cell_volume 173.5
_refine_ls_R_factor_all 0.036
_cod_database_code 1001377
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
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1861(3) 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 0.98(1) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3574(2) 1. 0 d
O1 O2- 2 f 0. 0.5 0. 0.50(3) 0 d
O2 O2- 4 i 0.5 0. 0.3782(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.1573(3) 0.96(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu3+ 2.860
Cu2+ 2.000
O2- -2.000
|
1001378.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001378
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of the tetragonal high-T~c~ superconductor Y
Ba~2~ (Cu~.95~ Fe~.05~)~3~ O~7~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 972
_journal_page_last 973
_journal_volume 153
_journal_year 1988
_chemical_formula_analytical 'Y Ba2 (Fe.05 Cu.95)3 O7'
_chemical_formula_structural 'Y Ba2 Cu2.98 O6.96'
_chemical_formula_sum 'Ba2 Cu2.98 O6.96 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/7)'
_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 3.858(1)
_cell_length_b 3.858(1)
_cell_length_c 11.585(3)
_cell_volume 172.4
_refine_ls_R_factor_all 0.033
_cod_database_code 1001378
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
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1853(3) 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 0.978(14) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3568(2) 1. 0 d
O1 O2- 2 f 0. 0.5 0. 0.50(2) 0 d
O2 O2- 4 i 0.5 0. 0.3779(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.1580(3) 0.98(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001379.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001379
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of the tetragonal high-T~c~ superconductor Y
Ba~2~ (Cu~.95~ Fe~.05~)~3~ O~7~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 972
_journal_page_last 973
_journal_volume 153
_journal_year 1988
_chemical_formula_analytical 'Y Ba2 (Fe.05 Cu.95)3 O7'
_chemical_formula_structural 'Y Ba2 Cu2.93 O7'
_chemical_formula_sum 'Ba2 Cu2.93 O7 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/2.9/7)'
_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 3.862(1)
_cell_length_b 3.862(1)
_cell_length_c 11.673(3)
_cell_volume 174.1
_refine_ls_R_factor_all 0.023
_cod_database_code 1001379
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
Y1 0.0057(4) 0. 0. 0.0057(4) 0. 0.0081(6)
Ba1 0.0109(2) 0. 0. 0.0109(2) 0. 0.0102(2)
Cu1 0.0101(7) 0. 0. 0.0101(7) 0. 0.0064(7)
Cu2 0.0054(4) 0. 0. 0.0054(4) 0. 0.0109(8)
O1 0.037(13) 0. 0. 0.013(9) 0. 0.014(7)
O2 0.0028(18) 0. 0. 0.009(2) 0. 0.0135(16)
O3 0.0209(27) 0. 0. 0.0209(22) 0. 0.0100(24)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1855(1) 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 0.941(2) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3565(1) 0.996(7) 0 d
O1 O2- 2 f 0. 0.5 0. 0.484(30) 0 d
O2 O2- 4 i 0.5 0. 0.3781(4) 1. 0 d
O3 O2- 2 g 0. 0. 0.1589(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu3+ 3.140
Cu2+ 2.000
O2- -2.000
|
1001380.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 16:29:12 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001380
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
A novel form of molybdenum(V) phosphate: \d-KMo~2~P~3~O~13~
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie
;
_journal_page_first 77
_journal_page_last 83
_journal_paper_doi 10.1524/zkri.1989.188.14.77
_journal_volume 188
_journal_year 1989
_chemical_formula_structural 'K (Mo2 P3 O13)'
_chemical_formula_sum 'K Mo2 O13 P3'
_chemical_name_systematic
;
Potassium tecto-dimolybdeno(V)triphosphate - \d
;
_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 56.488(8)
_cell_angle_beta 55.588(7)
_cell_angle_gamma 68.868(7)
_cell_formula_units_Z 1
_cell_length_a 8.846(8)
_cell_length_b 8.846(9)
_cell_length_c 10.01(1)
_cell_volume 537.5
_refine_ls_R_factor_all 0.022
_cod_database_code 1001380
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
Mo1 Mo5+ 2 i 0.00751(2) 0.17364(2) 0.16264(2) 0.5 0 d
Mo2 Mo5+ 2 i 0.34382(2) 0.33738(2) 0.32635(2) 0.5 0 d
P1 P5+ 2 i 0.26056(7) 0.48946(7) -0.01052(7) 0.5 0 d
P2 P5+ 2 i 0.08727(7) -0.26151(7) 0.35204(7) 0.5 0 d
P3 P5+ 2 i -0.1780(2) -0.1480(2) 0.2390(2) 0.5 0 d
K1 K1+ 1 d 0.5 0. 0. 0.5 0 d
K2 K1+ 1 h 0.5 0.5 0.5 0.5 0 d
O1 O2- 2 i -0.0816(2) 0.3959(2) 0.0006(2) 0.5 0 d
O2 O2- 2 i 0.1977(2) 0.1501(3) -0.1011(2) 0.5 0 d
O3 O2- 2 i 0.2327(2) 0.2916(2) 0.0600(3) 0.5 0 d
O4 O2- 2 i 0.1477(2) -0.0693(2) 0.2543(2) 0.5 0 d
O5 O2- 2 i -0.1649(2) 0.0411(2) 0.1981(3) 0.5 0 d
O6 O2- 2 i -0.1220(3) 0.1973(3) 0.3516(3) 0.5 0 d
O7 O2- 2 i 0.3147(2) 0.4996(2) 0.1041(2) 0.5 0 d
O8 O2- 2 i 0.5842(2) 0.4398(3) 0.2087(2) 0.5 0 d
O9 O2- 2 i 0.2462(2) 0.6009(2) 0.3503(3) 0.5 0 d
O10 O2- 2 i 0.3327(2) 0.2453(2) 0.5695(2) 0.5 0 d
O11 O2- 2 i 0.0741(2) 0.3017(3) 0.4590(2) 0.5 0 d
O12 O2- 2 i 0.4264(3) 0.1490(3) 0.3023(3) 0.5 0 d
O13 O2- 2 i 0.0109(2) -0.2605(2) 0.2392(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001381.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001381.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001381
loop_
_publ_author_name
'Jove, J'
'Cousson, A'
'Gasperin, M'
_publ_section_title
;
Synthesis and crystal structure of K~2~ U~2~ O~7~ and Moessbauer
(^237^Np) studies of K~2~ Np~2~ O~7~ and Ca Np O~4~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 345
_journal_page_last 350
_journal_paper_doi 10.1016/0022-5088(88)90016-1
_journal_volume 139
_journal_year 1988
_chemical_formula_structural 'K U O3.5'
_chemical_formula_sum 'K O3.5 U'
_chemical_name_systematic 'Potassium uranium(VI) oxide (1/1/3.5)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.96(2)
_cell_length_b 3.96(2)
_cell_length_c 19.82(4)
_cell_volume 269.2
_exptl_crystal_density_meas 6.14
_refine_ls_R_factor_all 0.0445
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001381
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 18 f 0.0443(3) 0. 0. 0.167 0 d
K1 K1+ 3 b 0. 0. 0.5 1. 0 d
O1 O2- 6 c 0. 0. 0.0936(8) 1. 0 d
O2 O2- 36 i 0.0412(118) -0.0640(171) 0.3429(20) 0.125 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
K1+ 1.000
O2- -2.000
|
1001382.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 01:36:02 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001382
loop_
_publ_author_name
'Archaimbault, F.'
'Odier, P.'
'Choisnet, J.'
_publ_section_title
;
Non-stoichiometric compounds with a defect CaFe~2~O~4~ structure:
The mixed ferrites Ca~1-x/2~Fe~2-x~Sn~x~O~4~ and
Ca~1-(x+y)/2~Li~y~Fe~2-x~Sn~x~O~4~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 1357
_journal_page_last 1363
_journal_paper_doi 10.1016/0167-2738(88)90387-6
_journal_volume 28
_journal_year 1988
_chemical_formula_structural 'Ca0.75 Fe1.5 Sn0.5 O4'
_chemical_formula_sum 'Ca0.75 Fe1.5 O4 Sn0.5'
_chemical_name_systematic
;
Calcium iron(III) tin(IV) oxide (.75/1.5/.5/4)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.265
_cell_length_b 10.945
_cell_length_c 3.01
_cell_volume 305.2
_refine_ls_R_factor_all 0.079
_cod_original_formula_sum 'Ca.75 Fe1.5 O4 Sn.5'
_cod_database_code 1001382
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
Ca1 Ca2+ 4 c 0.751(4) 0.650(3) 0.25 0.75 0 d
Fe1 Fe3+ 4 c 0.443(1) 0.610(1) 0.25 0.75 0 d
Sn1 Sn4+ 4 c 0.443(1) 0.610(1) 0.25 0.25 0 d
Fe2 Fe3+ 4 c 0.414(2) 0.102(1) 0.25 0.75 0 d
Sn2 Sn4+ 4 c 0.414(2) 0.102(1) 0.25 0.25 0 d
O1 O2- 4 c 0.208(4) 0.166(4) 0.25 1. 0 d
O2 O2- 4 c 0.127(4) 0.481(4) 0.25 1. 0 d
O3 O2- 4 c 0.528(5) 0.784(3) 0.25 1. 0 d
O4 O2- 4 c 0.419(3) 0.424(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1001383.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001383
loop_
_publ_author_name
'Nedjar, R'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Ba (Nb~3~ O~8~)~2~ * (H~2~ O): A novel lamellar niobate
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 495
_journal_page_last 500
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba (Nb3 O8)2 (H2 O)'
_chemical_formula_sum 'Ba H2 Nb6 O17'
_chemical_name_systematic 'Barium bistriniobate hydrate'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.62(2)
_cell_length_b 21.61(4)
_cell_length_c 3.811(4)
_cell_volume 709.9
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'H2 Ba Nb6 O17'
_cod_database_code 1001383
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 n 0.186(3) 0.368(2) 0. 1. 0 d
Nb2 Nb5+ 4 h 0.5 0.232(2) 0. 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 n 0.15(1) 0.36(1) 0.5 1. 0 d
O2 O2- 8 n 0.34(1) 0.43(1) 0. 1. 0 d
O3 O2- 8 n 0.34(1) 0.30(1) 0. 1. 0 d
O4 O2- 4 g 0. 0.29(1) 0. 1. 0 d
O5 O2- 4 g 0. 0.43(1) 0. 1. 0 d
O6 O2- 2 b 0. 0.5 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ba2+ 2.000
O2- -2.000
H1+ 1.000
|
1001384.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001384
loop_
_publ_author_name
'Leclaire, A'
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Two forms of sodium titanium(III) diphosphate: $-alpha-Na Ti P~2~ O~7~
closely related to $-beta-Cristobalite and $-beta-Na Ti P~2~ O~7~
isotypic with Na Fe P~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 299
_journal_page_last 305
_journal_paper_doi 10.1016/0022-4596(88)90252-6
_journal_volume 77
_journal_year 1988
_chemical_formula_structural 'Na Ti P2 O7'
_chemical_formula_sum 'Na O7 P2 Ti'
_chemical_name_systematic 'Sodium titanium(III) diphosphate - $-alpha'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 116.54(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.697(1)
_cell_length_b 5.239(7)
_cell_length_c 13.293(3)
_cell_volume 541.9
_refine_ls_R_factor_all 0.034
_cod_database_code 1001384
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 e 0.26328(9) 0.2371(2) 0.02956(6) 1. 0 d
P1 P5+ 4 e 0.1667(1) 0.7550(3) 0.14509(8) 1. 0 d
P2 P5+ 4 e 0.6839(1) 0.2771(2) 0.11568(9) 1. 0 d
Na1 Na1+ 4 e 0.4473(3) 0.2704(5) 0.3103(2) 1. 0 d
O1 O2- 4 e 0.0180(4) 0.257(1) -0.0581(2) 1. 0 d
O2 O2- 4 e 0.5218(4) 0.2267(8) 0.1304(3) 1. 0 d
O3 O2- 4 e 0.2531(4) 0.0114(7) 0.1533(3) 1. 0 d
O4 O2- 4 e 0.2947(5) -0.0954(7) -0.0364(3) 1. 0 d
O5 O2- 4 e 0.3067(4) 0.4436(7) -0.0878(3) 1. 0 d
O6 O2- 4 e 0.2729(4) 0.5395(6) 0.1335(3) 1. 0 d
O7 O2- 4 e 0.1610(4) 0.7180(7) 0.2634(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001385.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001385
loop_
_publ_author_name
'Leclaire, A'
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Two forms of sodium titanium(III) diphosphate: $-alpha-Na Ti P~2~ O~7~
closely related to $-beta-Cristobalite and $-beta-Na Ti P~2~ O~7~
isotypic with Na Fe P~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 299
_journal_page_last 305
_journal_paper_doi 10.1016/0022-4596(88)90252-6
_journal_volume 77
_journal_year 1988
_chemical_formula_structural 'Na Ti P2 O7'
_chemical_formula_sum 'Na O7 P2 Ti'
_chemical_name_systematic 'Sodium titanium(III) diphosphate - $-beta'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.85(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.394(1)
_cell_length_b 7.936(3)
_cell_length_c 9.726(3)
_cell_volume 529.7
_refine_ls_R_factor_all 0.044
_cod_database_code 1001385
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 e 0.26076(9) 0.00861(8) 0.24891(7) 1. 0 d
P1 P5+ 4 e 0.0719(1) 0.2547(1) 0.4556(1) 1. 0 d
P2 P5+ 4 e -0.3269(1) 0.2127(1) 0.4547(1) 1. 0 d
Na1 Na1+ 4 e 0.2841(3) 0.4788(3) 0.2918(3) 1. 0 d
O1 O2- 4 e 0.5355(4) 0.0863(4) 0.3529(3) 1. 0 d
O2 O2- 4 e 0.3063(4) -0.2014(4) 0.3849(3) 1. 0 d
O3 O2- 4 e 0.1755(4) 0.1357(4) 0.3917(3) 1. 0 d
O4 O2- 4 e -0.0130(4) -0.0838(4) 0.1343(3) 1. 0 d
O5 O2- 4 e 0.1854(4) 0.2159(4) 0.1192(3) 1. 0 d
O6 O2- 4 e 0.3685(4) -0.1084(4) 0.1024(3) 1. 0 d
O7 O2- 4 e -0.1249(4) 0.1566(4) 0.4405(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001386.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001386
loop_
_publ_author_name
'Chahboun, H'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Ta V O~5~, a novel derivative of the series of monophosphate tungsten
bronzes (P O~2~)~4~ (W O~3~)~2m~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 805
_journal_page_last 812
_journal_paper_doi 10.1016/0025-5408(88)90073-6
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ta V O5'
_chemical_formula_sum 'O5 Ta V'
_chemical_name_systematic 'Tantalum vanadium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.860(3)
_cell_length_b 5.516(1)
_cell_length_c 6.928(1)
_cell_volume 453.2
_refine_ls_R_factor_all 0.085
_cod_database_code 1001386
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
Ta1 Ta5+ 4 c 0.0610(8) 0.25 0.343(2) 1. 0 d
V1 V5+ 4 c 0.339(2) 0.25 0.543(3) 1. 0 d
O1 O2- 4 b 0. 0. 0.5 1. 0 d
O2 O2- 8 d 0.119(4) 0.010(9) 0.132(6) 1. 0 d
O3 O2- 4 c 0.203(4) 0.25 0.464(6) 1. 0 d
O4 O2- 4 c 0.418(4) 0.25 0.338(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
V5+ 5.000
O2- -2.000
|
1001387.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001387
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Structure of molybdenum (IV) diphosphate Mo P~2~ O~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 323
_journal_page_last 327
_journal_volume 25
_journal_year 1988
_chemical_formula_structural 'Mo P2 O7'
_chemical_formula_sum 'Mo O7 P2'
_chemical_name_systematic 'Molybdenum(IV) diphosphate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.944(1)
_cell_length_b 7.944(1)
_cell_length_c 7.944(1)
_cell_volume 501.3
_refine_ls_R_factor_all 0.048
_cod_database_code 1001387
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 c 0.390(1) 0.390(1) 0.390(1) 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
O2 O2- 24 d 0.222(3) 0.078(9) -0.058(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
P5+ 5.000
O2- -2.000
|
1001388.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001388
loop_
_publ_author_name
'Riou, D'
'Labbe, Ph'
'Goreaud, M'
_publ_section_title
;
The diphosphate K Fe P~2~ O~7~: Structure and possibilities for
insertion in the host framework
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 215
_journal_page_last 229
_journal_volume 25
_journal_year 1988
_chemical_formula_structural 'K Fe P2 O7'
_chemical_formula_sum 'Fe K O7 P2'
_chemical_name_systematic 'Potassium iron(III) diphosphate'
_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 106.498(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3523(7)
_cell_length_b 9.9875(6)
_cell_length_c 8.1872(11)
_cell_volume 576.4
_refine_ls_R_factor_all 0.025
_cod_database_code 1001388
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
K1 0.0200(2) 0.0022(2) 0.0026(2) 0.0235(2) 0.0005(2) 0.0189(2)
Fe1 0.0085(1) -0.0003(1) 0.00230(8) 0.00642(9) 0.0002(1) 0.0087(1)
P1 0.0079(2) 0.0003(2) 0.0029(2) 0.0070(2) -0.0005(2) 0.0096(2)
P2 0.0093(2) 0.0010(2) 0.0034(2) 0.0073(2) 0.0001(2) 0.0086(2)
O1 0.0113(6) 0.0024(5) 0.0060(6) 0.0121(6) 0.0062(6) 0.0181(7)
O2 0.0120(6) -0.003(5) 0.0044(6) 0.0068(5) 0.0004(5) 0.0199(8)
O3 0.0102(6) 0.0026(5) 0.0070(6) 0.0109(6) -0.0013(6) 0.0245(8)
O4 0.0226(9) -0.0104(8) 0.0052(6) 0.0258(9) -0.0021(6) 0.0083(6)
O5 0.0212(8) 0.0004(7) 0.0002(6) 0.0199(8) -0.0034(6) 0.0103(6)
O6 0.0136(6) -0.0039(5) 0.0047(5) 0.0092(6) -0.0023(5) 0.0118(6)
O7 0.0101(6) -0.0009(5) 0.0044(6) 0.0069(5) -0.0029(5) 0.0205(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0.17883(9) 0.32022(6) 0.05316(8) 1. 0 d
Fe1 Fe3+ 4 e 0.23569(4) 0.59970(3) 0.76013(4) 1. 0 d
P1 P5+ 4 e 0.44168(8) 0.63697(5) 0.19028(7) 1. 0 d
P2 P5+ 4 e 0.13360(7) 0.90456(6) 0.82991(7) 1. 0 d
O1 O2- 4 e 0.3403(2) 0.5595(2) 0.3131(2) 1. 0 d
O2 O2- 4 e 0.0814(2) 0.7340(2) 0.2540(2) 1. 0 d
O3 O2- 4 e 0.6399(2) 0.5795(2) 0.2316(2) 1. 0 d
O4 O2- 4 e 0.1458(3) 0.5893(2) 0.5141(2) 1. 0 d
O5 O2- 4 e 0.3213(3) 0.6075(2) 0.0123(2) 1. 0 d
O6 O2- 4 e .0000(2) 0.4934(2) 0.2223(2) 1. 0 d
O7 O2- 4 e 0.4521(2) 0.7839(2) 0.2412(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.