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1001589.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001589
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Bouree, F'
'Raveau, B'
_publ_section_title
;
Influence of thermal treatment on Y~1-x~Ca~x~Ba~2~Cu~3-x~Co~x~O~7~. A
neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 164
_journal_page_last 172
_journal_paper_doi 10.1016/0921-4534(93)90021-H
_journal_volume 210
_journal_year 1993
_chemical_formula_structural
;
(Y0.85 Ca0.15) Ba2 Cu2 (Cu0.64 Co0.36) O7.05
;
_chemical_formula_sum 'Ba2 Ca0.15 Co0.36 Cu2.64 O7.05 Y0.85'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.9/0.1/2/2.6/0.4/7.1)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8690(1)
_cell_length_b 3.8690(1)
_cell_length_c 11.6982(4)
_cell_volume 175.1
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'Ba2 Ca.15 Co.36 Cu2.64 O7.05 Y.85'
_cod_database_code 1001589
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 0.85(4) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.15(4) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1912(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.64 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.36 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3598(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3763(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.1527(4) 1. 0 d
O3 O2- 4 n 0.066(4) 0.5 0. 0.2625 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.470
Co2+ 2.000
O2- -2.000
|
1001590.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001590
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Bouree, F'
'Raveau, B'
_publ_section_title
;
Influence of thermal treatment on Y~1-x~Ca~x~Ba~2~Cu~3-x~Co~x~O~7~. A
neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 164
_journal_page_last 172
_journal_paper_doi 10.1016/0921-4534(93)90021-H
_journal_volume 210
_journal_year 1993
_chemical_formula_structural
;
(Y0.85 Ca0.15) Ba2 (Cu1.99 Co0.01) (Cu0.89 Co0.11) O7.01
;
_chemical_formula_sum 'Ba2 Ca0.15 Co0.12 Cu2.88 O7.01 Y0.85'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.9/0.1/2/2.9/0.1/7.01)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8424(2)
_cell_length_b 3.8810(2)
_cell_length_c 11.6821(5)
_cell_volume 174.2
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Ba2 Ca.15 Co.12 Cu2.88 O7.01 Y.85'
_cod_database_code 1001590
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 h 0.5 0.5 0.5 0.85(3) 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.15(3) 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1858(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.89(2) 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.11(2) 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3565(2) 0.995(10) 0 d
Co2 Co2+ 2 q 0. 0. 0.3565(2) 0.005(10) 0 d
O1 O2- 2 r 0. 0.5 0.3785(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3754(3) 1. 0 d
O3 O2- 2 q 0. 0. 0.1577(3) 1. 0 d
O4 O2- 2 k 0.051(3) 0.5 0. 0.395(15) 0 d
O5 O2- 2 o 0.5 0.051(3) 0. 0.11(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.410
Co2+ 2.000
O2- -2.000
|
1001591.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001591
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Bouree, F'
'Raveau, B'
_publ_section_title
;
Influence of thermal treatment on Y~1-x~Ca~x~Ba~2~Cu~3-x~Co~x~O~7~. A
neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 164
_journal_page_last 172
_journal_paper_doi 10.1016/0921-4534(93)90021-H
_journal_volume 210
_journal_year 1993
_chemical_formula_structural
;
(Y0.73 Ca0.27) Ba2 (Cu1.91 Co0.09) (Cu0.73 Co0.27) O7.05
;
_chemical_formula_sum 'Ba2 Ca0.27 Co0.36 Cu2.64 O7.05 Y0.73'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.7/0.3/2/2.6/0.4/7.1)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8666(1)
_cell_length_b 3.8666(1)
_cell_length_c 11.6726(4)
_cell_volume 174.5
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Ba2 Ca.27 Co.36 Cu2.64 O7.05 Y.73'
_cod_database_code 1001591
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 0.73(3) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.27(3) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1886(2) 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 0.73 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.27 0 d
Cu2 Cu3+ 2 g 0. 0. 0.3585(2) 0.955(10) 0 d
Co2 Co2+ 2 g 0. 0. 0.3585(2) 0.045(10) 0 d
O1 O2- 4 i 0. 0.5 0.3758(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1564(3) 1. 0 d
O3 O2- 4 n 0.059(3) 0.5 0. 0.2625(75) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu3+ 2.520
Co2+ 2.000
O2- -2.000
|
1001592.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001592
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title 'Structure of Tl~2~Mo~2~P~2~O~11~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1877
_journal_page_last 1879
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'Tl2 (Mo2 P2 O11)'
_chemical_formula_sum 'Mo2 O11 P2 Tl2'
_chemical_name_systematic 'Dithallium tecto-dimolybdo(V)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 97.64(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.945(1)
_cell_length_b 10.156(1)
_cell_length_c 9.974(2)
_cell_volume 998.4
_refine_ls_R_factor_all 0.044
_cod_database_code 1001592
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 Mo5+ 4 e 0.3448(1) 0.0853(2) 0.1325(2) 1. 0 d
Mo2 Mo5+ 4 e 0.0775(1) 0.3219(2) 0.1467(2) 1. 0 d
P1 P5+ 4 e 0.3962(4) 0.3755(5) 0.3154(5) 1. 0 d
P2 P5+ 4 e 0.1260(4) 0.0758(5) 0.3535(5) 1. 0 d
Tl1 Tl1+ 2 a 0. 0. 0. 1. 0 d
Tl2 Tl1+ 4 e 0.7572(1) 0.1776(1) 0.2865(1) 1. 0 d
Tl3 Tl1+ 4 e 0.5273(3) 0.0798(3) 0.5077(2) 0.5 0 d
O1 O2- 4 e 0.287(1) -0.057(1) 0.061(1) 1. 0 d
O2 O2- 4 e 0.427(1) 0.152(1) -0.033(1) 1. 0 d
O3 O2- 4 e 0.269(1) 0.054(1) 0.317(1) 1. 0 d
O4 O2- 4 e 0.526(1) 0.001(1) 0.221(1) 1. 0 d
O5 O2- 4 e 0.192(1) 0.192(1) 0.095(1) 1. 0 d
O6 O2- 4 e 0.443(1) 0.258(1) 0.238(1) 1. 0 d
O7 O2- 4 e -0.073(1) 0.265(1) 0.066(1) 1. 0 d
O8 O2- 4 e -0.024(1) 0.480(1) 0.225(1) 1. 0 d
O9 O2- 4 e 0.135(1) 0.449(1) 0.006(1) 1. 0 d
O10 O2- 4 e 0.072(1) 0.216(1) 0.320(1) 1. 0 d
O11 O2- 4 e 0.247(1) 0.408(1) 0.272(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Tl1+ 1.000
O2- -2.000
|
1001593.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001593
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new mixed-valence vanadium phosphate with an intersecting tunnel
structure: KV~3~P~4~O~17~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 140
_journal_paper_doi 10.1016/0022-4596(92)90017-P
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'K (V3 P4 O17)'
_chemical_formula_sum 'K O17 P4 V3'
_chemical_name_systematic 'Potassium tecto-vanadatophosphate *'
_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 7.8654(5)
_cell_length_b 10.0104(7)
_cell_length_c 16.2715(8)
_cell_volume 1281.1
_refine_ls_R_factor_all 0.053
_cod_database_code 1001593
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.7880(7) 0.3222(4) 0.1529(2) 1. 0 d
V2 V5+ 4 a 0.2910(6) 0.2473(5) 0.4940(3) 1. 0 d
V3 V4+ 4 a 0.2846(7) 0.3185(4) 0.1521(3) 1. 0 d
P1 P5+ 4 a 0.1912(8) 0.6357(5) 0.1860(3) 1. 0 d
P2 P5+ 4 a 0.1997(9) 0.5614(5) 0.4655(3) 1. 0 d
P3 P5+ 4 a 0.1902(9) 0.1368(6) 0.3143(3) 1. 0 d
P4 P5+ 4 a 0.192(1) 0.0607(6) 0.0367(3) 1. 0 d
K1 K1+ 4 a 0.504(1) 0.4553(6) 0.3214(3) 1. 0 d
O1 O2- 4 a 0.998(3) 0.332(1) 0.1631(8) 1. 0 d
O2 O2- 4 a 0.729(2) 0.248(2) 0.2660(9) 1. 0 d
O3 O2- 4 a 0.486(3) 0.312(1) 0.1442(8) 1. 0 d
O4 O2- 4 a 0.760(2) 0.137(2) 0.111(1) 1. 0 d
O5 O2- 4 a 0.717(3) 0.503(2) 0.198(1) 1. 0 d
O6 O2- 4 a 0.777(3) 0.382(2) 0.042(1) 1. 0 d
O7 O2- 4 a 0.313(3) 0.327(2) 0.5958(9) 1. 0 d
O8 O2- 4 a 0.258(2) 0.084(2) 0.552(1) 1. 0 d
O9 O2- 4 a 0.483(3) 0.229(2) 0.464(1) 1. 0 d
O10 O2- 4 a 0.254(2) 0.414(2) 0.447(1) 1. 0 d
O11 O2- 4 a 0.177(2) 0.173(2) 0.406(1) 1. 0 d
O12 O2- 4 a 0.274(3) 0.502(2) 0.200(1) 1. 0 d
O13 O2- 4 a 0.223(3) 0.390(2) 0.040(1) 1. 0 d
O14 O2- 4 a 0.266(2) 0.247(2) 0.265(1) 1. 0 d
O15 O2- 4 a 0.228(2) 0.135(2) 0.115(1) 1. 0 d
O16 O2- 4 a 0.002(3) 0.621(2) 0.2156(9) 1. 0 d
O17 O2- 4 a 0.003(4) 0.560(2) 0.481(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
V5+ 5.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001594.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001594
loop_
_publ_author_name
'Rouillon, T'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
PbBaSrYCu~3~O~7~: a "0223" structure, intergrowth of single rock salt
layers and triple oxygen-deficient perovskite layers; X-ray, neutron
diffraction, and electron microscopy study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 56
_journal_page_last 64
_journal_paper_doi 10.1016/0022-4596(92)90009-K
_journal_volume 97
_journal_year 1992
_chemical_formula_structural '(Pb0.99 Cu0.01) (Ba0.93 Sr1.07) Y Cu3 O7'
_chemical_formula_sum 'Ba0.93 Cu3.01 O7 Pb0.99 Sr1.07 Y'
_chemical_name_systematic
;
Lead barium strontium yttrium copper oxide (0.99/0.93/1.1/1/3.01/7)
;
_space_group_IT_number 107
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 107
_symmetry_space_group_name_Hall 'I 4 -2'
_symmetry_space_group_name_H-M 'I 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8432(1)
_cell_length_b 3.8432(1)
_cell_length_c 27.422(1)
_cell_volume 405.0
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Ba.93 Cu3.01 O7 Pb.99 Sr1.07 Y'
_cod_database_code 1001594
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
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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 a 0.5 0.5 0.0689(5) 0.66(3) 0 d
Sr1 Sr2+ 2 a 0.5 0.5 0.0689(5) 0.34(3) 0 d
Cu2 Cu2+ 2 a 0. 0. 0.1535(4) 1. 0 d
Pb1 Pb2+ 2 a 0.5 0.5 0.2143(4) 0.99(2) 0 d
Cu3 Cu2+ 2 a 0.5 0.5 0.2143(4) 0.01(2) 0 d
Ba2 Ba2+ 2 a 0. 0. 0.3109(6) 0.27(4) 0 d
Sr2 Sr2+ 2 a 0. 0. 0.3109(6) 0.73(4) 0 d
Cu4 Cu2+ 2 a 0.5 0.5 0.3797(4) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0.4398(4) 1. 0 d
O1 O2- 4 b 0. 0.5 -0.0052(9) 1. 0 d
O2 O2- 2 a 0. 0. 0.0932(16) 1. 0 d
O3 O2- 8 d 0.143(11) 0. 0.2153(25) 0.25 0 d
O4 O2- 2 a 0.5 0.5 0.2924(17) 1. 0 d
O5 O2- 4 b 0. 0.5 0.3922(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 1.670
Ba2+ 2.000
Sr2+ 2.000
Pb2+ 2.000
Y3+ 3.000
O2- -2.000
|
1001595.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001595
loop_
_publ_author_name
'Rouillon, T'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
PbBaSrYCu~3~O~7~: a "0223" structure, intergrowth of single rock salt
layers and triple oxygen-deficient perovskite layers; X-ray, neutron
diffraction, and electron microscopy study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 56
_journal_page_last 64
_journal_paper_doi 10.1016/0022-4596(92)90009-K
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'Pb Ba Sr Y Cu3 O7.01'
_chemical_formula_sum 'Ba Cu3 O7.01 Pb Sr Y'
_chemical_name_systematic
;
Lead barium strontium yttrium copper oxide (1/1/1/1/3/7.01)
;
_space_group_IT_number 107
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 107
_symmetry_space_group_name_Hall 'I 4 -2'
_symmetry_space_group_name_H-M 'I 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8436(1)
_cell_length_b 3.8436(1)
_cell_length_c 27.42599(100)
_cell_volume 405.2
_refine_ls_R_factor_all 0.046
_cod_database_code 1001595
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
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
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 a 0.5 0.5 0.0704(6) 0.7 0 d
Sr1 Sr2+ 2 a 0.5 0.5 0.0704(6) 0.3 0 d
Cu2 Cu2+ 2 a 0. 0. 0.1533(4) 1. 0 d
Pb1 Pb2+ 2 a 0.5 0.5 0.2152(3) 1. 0 d
Ba2 Ba2+ 2 a 0. 0. 0.3119(5) 0.3 0 d
Sr2 Sr2+ 2 a 0. 0. 0.3119(5) 0.7 0 d
Cu3 Cu2+ 2 a 0.5 0.5 0.3789(2) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0.4395(6) 1. 0 d
O1 O2- 4 b 0. 0.5 -0.0079(4) 1. 0 d
O2 O2- 2 a 0. 0. 0.0874(5) 1. 0 d
O3 O2- 8 d 0.1366(24) 0. 0.2190(6) 0.25 0 d
O4 O2- 2 a 0.5 0.5 0.2929(6) 1. 0 d
O5 O2- 4 b 0. 0.5 0.3869(4) 1. 0 d
O6 O2- 2 a 0.5 0.5 0.4395 0.01(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 1.670
Ba2+ 2.000
Sr2+ 2.000
Pb2+ 2.000
Y3+ 3.000
O2- -2.000
|
1001596.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001596
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title CdV~2~(P~2~O~7~)~2~
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 840
_journal_page_last 842
_journal_volume 50
_journal_year 1994
_chemical_formula_structural 'Cd V2 (P2 O7)2'
_chemical_formula_sum 'Cd O14 P4 V2'
_chemical_name_systematic 'Cadmium divanadium(III) bis(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 89.41(1)
_cell_angle_beta 87.77(1)
_cell_angle_gamma 73.16(1)
_cell_formula_units_Z 1
_cell_length_a 4.7833(6)
_cell_length_b 6.9698(8)
_cell_length_c 7.7644(8)
_cell_volume 247.6
_refine_ls_R_factor_all 0.021
_cod_database_code 1001596
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
Cd1 Cd2+ 1 a 0. 0. 0. 1. 0 d
V1 V3+ 1 b 0. 0. 0.5 1. 0 d
V2 V3+ 1 e 0.5 0.5 0. 1. 0 d
P1 P5+ 2 i 0.61504(7) 0.78903(5) 0.28111(5) 1. 0 d
P2 P5+ 2 i 0.03341(7) 0.38306(5) 0.24804(5) 1. 0 d
O1 O2- 2 i 0.3861(2) 0.8415(2) 0.4226(2) 1. 0 d
O2 O2- 2 i 0.1789(2) 0.0779(2) 0.7297(1) 1. 0 d
O3 O2- 2 i 0.0792(3) 0.2191(2) 0.3769(2) 1. 0 d
O4 O2- 2 i 0.3091(2) 0.4396(2) 0.2072(2) 1. 0 d
O5 O2- 2 i 0.4959(2) 0.7742(2) 0.1019(2) 1. 0 d
O6 O2- 2 i 0.8945(2) 0.3303(2) 0.0852(1) 1. 0 d
O7 O2- 2 i 0.8019(3) 0.5693(2) 0.3332(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001597.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001597
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Huve, M'
'Martin, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
High resolution electron microscopy study of the high T~c~
superconductor Tl~0.5~Pb~0.5~Sr~4~Cu~2~CO~3~O~7~
;
_journal_coden_ASTM MMMIEY
_journal_name_full 'Microscopy, Microanalysis, Microstructures'
_journal_page_first 41
_journal_page_last 50
_journal_paper_doi 10.1051/mmm:019930040104100
_journal_volume 4
_journal_year 1993
_chemical_formula_structural '(Tl0.5 Pb0.5) Sr4 Cu2 (C O3) O7'
_chemical_formula_sum 'C Cu2 O10 Pb0.5 Sr4 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium copper carbonate oxide (0.5/0.5/4/2/1/7)
;
_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 3.8244(1)
_cell_length_b 3.8244(1)
_cell_length_c 16.51599(100)
_cell_volume 241.6
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu2 O10 Pb0.5 Sr4 Tl0.5' to 'C Cu2 O10 Pb0.5 Sr4 Tl0.5'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu2 O10 Pb.5 Sr4 Tl.5'
_cod_database_code 1001597
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+ 4 l 0.083(2) 0. 0. 0.125 0 d
Pb1 Pb2+ 4 l 0.083(2) 0. 0. 0.125 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1596(2) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3725(2) 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.2654(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 4 n 0.67(1) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.121(1) 1. 0 d
O3 O2- 8 s 0.162(7) 0. 0.414(2) 0.25 0 d
O4 O2- 4 n 0.316(12) 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.277(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
Cu3+ 2.750
C4+ 4.000
O2- -2.000
|
1001598.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001598
loop_
_publ_author_name
'Borel, M M'
'Guesdon, A'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
New mixed-valent molybdenum monophosphates with the KMo~3~P~2~O~14~
structure
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 569
_journal_page_last 573
_journal_paper_doi 10.1002/zaac.19946200331
_journal_volume 620
_journal_year 1994
_chemical_formula_structural 'Ag (Mo3 P2 O14)'
_chemical_formula_sum 'Ag Mo3 O14 P2'
_chemical_name_systematic 'Silver phyllo-molybdophosphate *'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 111.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.174(1)
_cell_length_b 6.392(1)
_cell_length_c 10.550(1)
_cell_volume 512.3
_exptl_crystal_density_meas 4.4
_refine_ls_R_factor_all 0.026
_cod_database_code 1001598
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 2 e 0.24667(6) 0.25 0.00951(5) 1. 0 d
Mo2 Mo6+ 2 e 0.26239(6) 0.25 0.33002(5) 1. 0 d
Mo3 Mo6+ 2 e 0.83041(6) 0.25 0.37756(5) 1. 0 d
P1 P5+ 2 e 0.8443(2) 0.25 0.0618(1) 1. 0 d
P2 P5+ 2 e 0.1202(3) 0.75 0.3002(1) 1. 0 d
Ag1 Ag1+ 2 e 0.49748(7) 0.75 0.25652(6) 1. 0 d
O1 O2- 2 e 0.4030(6) 0.25 -0.0565(5) 1. 0 d
O2 O2- 2 e 0.0356(6) 0.25 0.8342(4) 1. 0 d
O3 O2- 4 f 0.2297(4) 0.5602(5) 0.0300(3) 1. 0 d
O4 O2- 2 e 0.3731(5) 0.25 0.2039(4) 1. 0 d
O5 O2- 2 e 0.0459(5) 0.25 0.1155(4) 1. 0 d
O6 O2- 2 e 0.4363(5) 0.25 0.4770(4) 1. 0 d
O7 O2- 2 e 0.0711(5) 0.25 0.3862(4) 1. 0 d
O8 O2- 4 f 0.2403(4) 0.5613(4) 0.3100(3) 1. 0 d
O9 O2- 4 f 0.7066(4) 0.0337(6) 0.3683(3) 1. 0 d
O10 O2- 2 e 0.7767(5) 0.25 0.1769(4) 1. 0 d
O11 O2- 2 e 0.9474(5) 0.25 0.5827(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
Ag1+ 1.000
O2- -2.000
|
1001599.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001599
loop_
_publ_author_name
'Borel, M M'
'Guesdon, A'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
New mixed-valent molybdenum monophosphates with the KMo~3~P~2~O~14~
structure
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 569
_journal_page_last 573
_journal_paper_doi 10.1002/zaac.19946200331
_journal_volume 620
_journal_year 1994
_chemical_formula_structural 'Sr (Mo3 P2 O14)'
_chemical_formula_sum 'Mo3 O14 P2 Sr'
_chemical_name_systematic 'Strontium phyllo-molybdophosphate *'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 112.83(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.288(1)
_cell_length_b 6.430(1)
_cell_length_c 10.648(3)
_cell_volume 523.0
_exptl_crystal_density_meas 4.2
_refine_ls_R_factor_all 0.052
_cod_database_code 1001599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 2 e 0.2494(3) 0.25 0.0143(3) 1. 0 d
Mo2 Mo5+ 2 e 0.2620(3) 0.25 0.3314(3) 1. 0 d
Mo3 Mo6+ 2 e 0.8359(3) 0.25 0.3782(3) 1. 0 d
P1 P5+ 2 e 0.8442(9) 0.25 0.0617(8) 1. 0 d
P2 P5+ 2 e 0.1186(9) 0.75 0.2998(8) 1. 0 d
Sr1 Sr2+ 2 e 0.4843(3) 0.75 0.2506(3) 1. 0 d
O1 O2- 2 e 0.398(2) 0.25 -0.060(2) 1. 0 d
O2 O2- 2 e 0.038(2) 0.25 0.834(2) 1. 0 d
O3 O2- 4 f 0.237(2) 0.561(3) 0.034(1) 1. 0 d
O4 O2- 2 e 0.374(2) 0.25 0.204(2) 1. 0 d
O5 O2- 2 e 0.041(2) 0.25 0.114(2) 1. 0 d
O6 O2- 2 e 0.427(2) 0.25 0.478(2) 1. 0 d
O7 O2- 2 e 0.062(2) 0.25 0.388(2) 1. 0 d
O8 O2- 4 f 0.238(2) 0.568(2) 0.306(1) 1. 0 d
O9 O2- 4 f 0.715(2) 0.027(3) 0.360(1) 1. 0 d
O10 O2- 2 e 0.775(2) 0.25 0.172(2) 1. 0 d
O11 O2- 2 e 0.935(2) 0.25 0.577(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
Sr2+ 2.000
O2- -2.000
|
1001600.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001600
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A trivalent vanadium monophosphate with a tunnel structure:
Cd~3~V~4~(PO~4~)~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 43
_journal_page_last 49
_journal_paper_doi 10.1006/jssc.1994.1133
_journal_volume 110
_journal_year 1994
_chemical_formula_structural 'Cd3 (V4 P6 O24)'
_chemical_formula_sum 'Cd3 O24 P6 V4'
_chemical_name_systematic
;
Tricadmium tecto-tetravanadato(III)hexaphosphate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.446(1)
_cell_length_b 12.547(2)
_cell_length_c 6.487(1)
_cell_volume 913.1
_refine_ls_R_factor_all 0.047
_cod_database_code 1001600
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
Cd1 Cd2+ 4 e 0.5 0.25198(7) 0.25 1. 0 d
Cd2 Cd2+ 8 f 0.0208(1) -0.0003(1) 0.4637(3) 0.25 0 d
V1 V3+ 8 f 0.27756(7) 0.15402(8) 0.3676(1) 1. 0 d
P1 P5+ 8 f 0.2478(1) 0.3927(1) 0.1395(3) 1. 0 d
P2 P5+ 4 e 0. 0.2189(2) 0.25 1. 0 d
O1 O2- 8 f 0.3200(4) 0.1615(4) 0.0950(9) 1. 0 d
O2 O2- 8 f 0.2318(4) 0.3213(5) 0.3204(9) 1. 0 d
O3 O2- 8 f 0.2988(5) 0.0052(5) 0.358(1) 1. 0 d
O4 O2- 8 f 0.4457(4) 0.2096(5) 0.5346(9) 1. 0 d
O5 O2- 8 f 0.0945(5) 0.1457(5) 0.229(1) 1. 0 d
O6 O2- 8 f 0.3821(4) 0.3979(5) 0.202(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001601.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001601
loop_
_publ_author_name
'Barbey, L'
'Domenges, B'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Eu~2.5~Ba~2.5~Co~2~Cu~3~O~12~, an intergrowth of the "112" and "123"
structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 238
_journal_page_last 246
_journal_paper_doi 10.1006/jssc.1994.1223
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Eu2.5 Ba2.5 Co2 Cu3 O12'
_chemical_formula_sum 'Ba2.5 Co2 Cu3 Eu2.5 O12'
_chemical_name_systematic
;
Europium barium cobalt copper oxide (2.5/2.5/2/3/12)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8935(2)
_cell_length_b 3.8935(2)
_cell_length_c 19.08499(200)
_cell_volume 289.3
_refine_ls_R_factor_all 0.072
_cod_database_code 1001601
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
Eu1 Eu3+ 2 h 0.5 0.5 0.1996(6) 1. 0 d
Ba1 Ba2+ 1 c 0.5 0.5 0. 1. 0 d
Eu2 Eu3+ 2 h 0.5 0.5 0.3892(3) 0.25 0 d
Ba2 Ba2+ 2 h 0.5 0.5 0.3892(3) 0.75 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 0.333 0 d
Co1 Co2+ 1 b 0. 0. 0.5 0.667 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2934(9) 1. 0 d
Cu3 Cu2+ 2 g 0. 0. 0.1077(8) 0.333 0 d
Co2 Co2+ 2 g 0. 0. 0.1077(8) 0.667 0 d
O1 O2- 1 a 0. 0. 0. 1. 0 d
O2 O2- 4 i 0.5 0. 0.122 1. 0 d
O3 O2- 4 i 0.5 0. 0.277 1. 0 d
O4 O2- 2 g 0. 0. 0.407 1. 0 d
O5 O2- 2 e 0.5 0. 0.5 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Eu3+ 3.000
Ba2+ 2.000
Cu2+ 2.500
Co2+ 2.000
O2- -2.000
|
1001602.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001602
loop_
_publ_author_name
'Watson, I M'
'Borel, M M'
'Chardon, J'
'Leclaire, A'
_publ_section_title
;
Structure of the trivalent molybdenum metaphosphate Mo(PO~3~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 256
_journal_paper_doi 10.1006/jssc.1994.1225
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Mo (P O3)3'
_chemical_formula_sum 'Mo O9 P3'
_chemical_name_systematic 'Molybdenum(III) catena-phosphate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'I -2ya'
_symmetry_space_group_name_H-M 'I 1 a 1'
_cell_angle_alpha 90
_cell_angle_beta 97.74(1)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 10.819(1)
_cell_length_b 19.515(3)
_cell_length_c 9.609(1)
_cell_volume 2010.3
_refine_ls_R_factor_all 0.024
_cod_database_code 1001602
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 4 a 0. 0.17096(1) 0. 1. 0 d
Mo2 Mo3+ 4 a 0.50301(3) 0.16133(1) 0.00075(4) 1. 0 d
Mo3 Mo3+ 4 a 0.48049(2) 0.99422(1) 0.51493(3) 1. 0 d
P1 P5+ 4 a 0.13457(8) 0.11402(4) 0.32050(9) 1. 0 d
P2 P5+ 4 a 0.34401(8) 0.11293(4) 0.69318(9) 1. 0 d
P3 P5+ 4 a 0.13263(8) 0.05395(4) 0.82716(9) 1. 0 d
P4 P5+ 4 a 0.72401(8) 0.10814(5) 0.5176(1) 1. 0 d
P5 P5+ 4 a 0.34834(8) 0.05238(4) 0.19737(9) 1. 0 d
P6 P5+ 4 a 0.64779(8) 0.22342(4) 0.31077(9) 1. 0 d
P7 P5+ 4 a 0.85918(8) 0.21809(4) 0.6848(1) 1. 0 d
P8 P5+ 4 a 0.26594(8) 0.22652(4) 0.4909(1) 1. 0 d
P9 P5+ 4 a 0.75198(9) 0.06020(5) -0.0035(1) 1. 0 d
O1 O2- 4 a 0.8906(2) 0.2532(1) 0.0504(3) 1. 0 d
O2 O2- 4 a -0.0341(3) 0.1943(1) 0.7884(3) 1. 0 d
O3 O2- 4 a 0.8379(3) 0.1130(2) -0.0451(3) 1. 0 d
O4 O2- 4 a 0.1043(3) 0.0851(2) -0.0401(3) 1. 0 d
O5 O2- 4 a 0.1528(3) 0.2380(2) 0.0247(4) 1. 0 d
O6 O2- 4 a 0.0362(3) 0.1427(2) 0.2132(3) 1. 0 d
O7 O2- 4 a 0.5501(3) 0.2149(2) 0.1877(3) 1. 0 d
O8 O2- 4 a 0.3670(3) 0.2328(2) -0.0583(3) 1. 0 d
O9 O2- 4 a 0.6321(3) 0.2191(2) -0.0925(3) 1. 0 d
O10 O2- 4 a 0.6346(3) 0.0826(2) 0.0476(4) 1. 0 d
O11 O2- 4 a 0.3702(3) 0.1083(2) 0.0999(3) 1. 0 d
O12 O2- 4 a 0.4491(3) 0.1138(2) 0.8090(3) 1. 0 d
O13 O2- 4 a 0.6278(3) 0.0623(2) 0.5629(4) 1. 0 d
O14 O2- 4 a 0.4462(3) 0.0395(2) 0.3182(3) 1. 0 d
O15 O2- 4 a 0.5224(3) -0.0364(2) 0.7248(3) 1. 0 d
O16 O2- 4 a 0.5926(3) -0.0818(2) 0.4456(3) 1. 0 d
O17 O2- 4 a 0.3520(3) 0.0619(2) 0.5803(3) 1. 0 d
O18 O2- 4 a 0.3382(3) -0.0782(2) 0.4736(4) 1. 0 d
O19 O2- 4 a 0.2163(3) 0.0604(2) 0.2492(3) 1. 0 d
O20 O2- 4 a 0.2354(3) 0.1710(2) 0.3725(3) 1. 0 d
O21 O2- 4 a 0.3251(3) 0.1866(2) 0.6279(3) 1. 0 d
O22 O2- 4 a 0.2165(3) 0.1048(2) 0.7544(4) 1. 0 d
O23 O2- 4 a 0.2226(3) -0.0102(2) 0.8662(3) 1. 0 d
O24 O2- 4 a 0.6582(3) 0.1538(2) 0.3944(4) 1. 0 d
O25 O2- 4 a 0.7585(3) 0.1599(1) 0.6473(3) 1. 0 d
O26 O2- 4 a 0.3303(3) -0.0174(2) 0.1161(3) 1. 0 d
O27 O2- 4 a 0.7810(2) 0.2728(1) 0.7586(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
O2- -2.000
|
1001603.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001603
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A mixed-valent molybdenum monophosphate with a "butterfly"-shaped
tunnel structure Cs~6~Mo~7~O~9~(PO~4~)~7~ . H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 315
_journal_page_last 321
_journal_paper_doi 10.1006/jssc.1994.1233
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Cs6 (Mo7 P7 O37) (H2 O)'
_chemical_formula_sum 'Cs6 H2 Mo7 O38 P7'
_chemical_name_systematic
;
Hexacaesium tecto-pentamolybdo(V)dimolybdo(IV)heptaphosphate hydrate
;
_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 10.084(1)
_cell_length_b 21.297(3)
_cell_length_c 17.491(1)
_cell_volume 3756.3
_exptl_crystal_density_meas 3.95
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'H2 Cs6 Mo7 O38 P7'
_cod_database_code 1001603
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
Cs1 Cs1+ 8 d 0.4553(3) 0.0380(1) 0.6085(1) 1. 0 d
Cs2 Cs1+ 4 c 0.1872(5) 0.25 0.5811(3) 1. 0 d
Cs3 Cs1+ 8 d 0.3713(3) 0.1342(1) 0.1737(2) 1. 0 d
Cs4 Cs1+ 4 c 0.2440(6) 0.25 0.8323(3) 1. 0 d
Mo1 Mo5+ 8 d 0.0376(3) 0.1889(1) 0.0216(2) 1. 0 d
Mo2 Mo4+ 8 d 0.0763(3) 0.0425(1) 0.5152(2) 1. 0 d
Mo3 Mo5+ 8 d 0.1494(3) 0.9875(1) 0.3150(2) 1. 0 d
Mo4 Mo5+ 4 c 0.2625(5) 0.25 0.3519(3) 1. 0 d
P1 P5+ 8 d 0.130(1) 0.0931(4) 0.6974(5) 1. 0 d
P2 P5+ 8 d 0.286(1) 0.0833(4) 0.9759(6) 1. 0 d
P3 P5+ 8 d 0.2993(9) 0.1030(4) 0.4006(5) 1. 0 d
P4 P5+ 4 c 0.080(1) 0.25 0.1870(8) 1. 0 d
O1 O2- 8 d 0.479(2) 0.179(1) 0.568(1) 1. 0 d
O2 O2- 4 c 0.171(4) 0.25 0.004(2) 1. 0 d
O3 O2- 8 d -0.064(2) 0.109(1) 0.058(1) 1. 0 d
O4 O2- 8 d 0.193(2) 0.127(1) 0.014(1) 1. 0 d
O5 O2- 4 c 0.895(3) 0.25 0.062(2) 1. 0 d
O6 O2- 8 d 0.098(2) 0.191(1) 0.139(1) 1. 0 d
O7 O2- 8 d -0.066(2) 0.105(1) 0.509(1) 1. 0 d
O8 O2- 8 d 0.154(3) 0.083(1) 0.611(1) 1. 0 d
O9 O2- 8 d 0.037(2) 0.006(1) 0.411(1) 1. 0 d
O10 O2- 8 d 0.182(2) 0.108(1) 0.454(1) 1. 0 d
O11 O2- 8 d 0.229(2) -0.016(1) 0.515(1) 1. 0 d
O12 O2- 4 c 0.123(4) 0.25 0.403(2) 1. 0 d
O13 O2- 4 c 0.176(4) 0.25 0.251(2) 1. 0 d
O14 O2- 8 d 0.279(2) 0.158(1) 0.344(1) 1. 0 d
O15 O2- 4 c 0.437(4) 0.25 0.280(2) 1. 0 d
O16 O2- 8 d 0.091(3) 0.046(1) 0.262(1) 1. 0 d
O17 O2- 8 d 0.018(2) 0.924(1) 0.282(1) 1. 0 d
O18 O2- 8 d 0.273(2) 0.955(1) 0.240(1) 1. 0 d
O19 O2- 8 d 0.301(2) 0.040(1) 0.360(1) 1. 0 d
O20 O2- 8 d 0.236(2) 0.920(1) 0.392(1) 1. 0 d
O21 O2- 8 d 0.162(3) 0.159(1) 0.720(1) 1. 0 d
O22 O2- 4 c 0.438(6) 0.25 0.727(3) 1. 2 d
H1 H1+ 8 d -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Mo5+ 5.000
Mo4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1001604.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001604
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
The diphosphovanadate Cd~2~VPO~7~: a mixed framework with pseudo-close-
packed octahedral layers connected through ditetrahedral VPO~7~ groups
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 365
_journal_page_last 369
_journal_paper_doi 10.1006/jssc.1994.1240
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Cd2 (P V O7)'
_chemical_formula_sum 'Cd2 O7 P V'
_chemical_name_systematic 'Dicadmium phosphovanadate'
_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 97.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.712(1)
_cell_length_b 10.791(1)
_cell_length_c 5.620(1)
_cell_volume 283.4
_refine_ls_R_factor_all 0.032
_cod_database_code 1001604
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
Cd1 Cd2+ 4 e 0.88849(9) 0.15111(3) 0.59457(6) 1. 0 d
V1 V5+ 4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5 0 d
P1 P5+ 4 e 0.3559(2) 0.39044(8) 0.6494(2) 0.5 0 d
O1 O2- 4 e 0.1202(9) 0.3213(3) 0.4708(7) 1. 0 d
O2 O2- 4 e 0.6006(9) 0.2983(4) 0.7556(7) 1. 0 d
O3 O2- 4 e 0.2137(8) 0.4518(3) 0.8654(7) 1. 0 d
O4 O2- 2 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V5+ 5.000
P5+ 5.000
O2- -2.000
|
1001605.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001605
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A vanadium(III) monophosphate built up from rutile chains:
CdV~2~O(PO~4~)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 380
_journal_page_last 384
_journal_paper_doi 10.1006/jssc.1994.1242
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Cd (P2 V2 O9)'
_chemical_formula_sum 'Cd O9 P2 V2'
_chemical_name_systematic 'Cadmium tecto-divanadatodiphosphate'
_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 14.308(2)
_cell_length_b 6.318(1)
_cell_length_c 7.248(1)
_cell_volume 655.2
_refine_ls_R_factor_all 0.038
_cod_database_code 1001605
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
Cd1 Cd2+ 4 c 0.22096(9) 0.25 0.1207(2) 1. 0 d
V1 V3+ 4 c 0.3783(2) 0.75 0.1488(4) 1. 0 d
V2 V3+ 4 a 0. 0.5 0. 1. 0 d
P1 P5+ 4 c 0.1926(3) 0.75 0.1101(7) 1. 0 d
P2 P5+ 4 c 0.4309(3) 0.25 0.1317(7) 1. 0 d
O1 O2- 8 d 0.3643(5) 0.439(1) 0.120(1) 1. 0 d
O2 O2- 4 c 0.2636(8) 0.75 -0.047(2) 1. 0 d
O3 O2- 4 c 0.496(1) 0.75 0.017(2) 1. 0 d
O4 O2- 4 c 0.2531(8) 0.75 0.285(2) 1. 0 d
O5 O2- 4 c 0.4480(7) 0.75 0.371(2) 1. 0 d
O6 O2- 4 c -0.0215(8) 0.25 0.180(2) 1. 0 d
O7 O2- 8 d 0.1316(5) 0.549(1) 0.105(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001606.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001606.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001606
loop_
_publ_author_name
'Caignaert, V'
'Daniel, Ph'
'Nguyen, N'
'Ducouret, A'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Structure refinement of the 0201-1201 intergrowth-type ferrite
PbSr~4~Fe~2~O~9~: powder neutron diffraction and Moessbauer
spectroscopy studies
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 126
_journal_page_last 131
_journal_paper_doi 10.1006/jssc.1994.1276
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Pb1.01 Sr4 Fe2 O9'
_chemical_formula_sum 'Fe2 O9 Pb1.01 Sr4'
_chemical_name_systematic 'Lead(IV) strontium iron(III) oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.84845(8)
_cell_length_b 3.84845(8)
_cell_length_c 30.68379(80)
_cell_volume 454.4
_refine_ls_R_factor_all 0.061
_cod_database_code 1001606
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_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
O2 0.0348 0. 0. 0.0348 0. 0.0501
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb4+ 2 a 0. 0. 0. 0.62(3) 0 d
Pb2 Pb4+ 8 i 0.140(8) 0. 0. 0.0975(75) 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0855(1) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.2050(1) 1. 0 d
Fe1 Fe3+ 4 e 0. 0. 0.1512(1) 1. 0 d
O1 O2- 8 j 0.141(2) 0. 0.5 0.25 0 d
O2 O2- 4 e 0. 0. 0.0642(1) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1419(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.2145(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001607.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001607
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Caignaert, V'
'Studer, F'
'Raveau, B'
_publ_section_title
;
Spin state and variation of the spin orientation of Co(III) in the 112-
type phase YBa(Co~2-x~Cu~x~)O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 148
_journal_page_last 156
_journal_paper_doi 10.1006/jssc.1994.1279
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Y Ba (Co1.6 Cu0.4) O5'
_chemical_formula_sum 'Ba Co1.6 Cu0.4 O5 Y'
_chemical_name_systematic
;
Yttrium barium cobalt copper oxide (1/1/1.6/0.4/5)
;
_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 3.8724
_cell_length_b 3.8724
_cell_length_c 7.4953
_cell_volume 112.4
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Ba Co1.6 Cu.4 O5 Y'
_cod_database_code 1001607
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 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2678(8) 0.2 0 d
Co1 Co3+ 2 h 0.5 0.5 0.2678(8) 0.8 0 d
O1 O2- 4 i 0.5 0. 0.3088(4) 1. 0 d
O2 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Co3+ 2.630
O2- -2.000
|
1001608.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001608
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Caignaert, V'
'Studer, F'
'Raveau, B'
_publ_section_title
;
Spin state and variation of the spin orientation of Co(III) in the 112-
type phase YBa(Co~2-x~Cu~x~)O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 148
_journal_page_last 156
_journal_paper_doi 10.1006/jssc.1994.1279
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Y Ba (Co1.2 Cu0.8) O5'
_chemical_formula_sum 'Ba Co1.2 Cu0.8 O5 Y'
_chemical_name_systematic
;
Yttrium barium cobalt copper oxide (1/1/1.2/0.8/5)
;
_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 3.8675
_cell_length_b 3.8675
_cell_length_c 7.5238
_cell_volume 112.5
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'Ba Co1.2 Cu.8 O5 Y'
_cod_database_code 1001608
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 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2720(5) 0.4 0 d
Co1 Co3+ 2 h 0.5 0.5 0.2720(5) 0.6 0 d
O1 O2- 4 i 0.5 0. 0.3128(3) 1. 0 d
O2 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.070
Co3+ 2.790
O2- -2.000
|
1001609.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001609.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001609
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Caignaert, V'
'Studer, F'
'Raveau, B'
_publ_section_title
;
Spin state and variation of the spin orientation of Co(III) in the 112-
type phase YBa(Co~2-x~Cu~x~)O~5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 148
_journal_page_last 156
_journal_paper_doi 10.1006/jssc.1994.1279
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Y Ba (Co1.1 Cu0.9) O5'
_chemical_formula_sum 'Ba Co1.1 Cu0.9 O5 Y'
_chemical_name_systematic
;
Yttrium barium cobalt copper oxide (1/1/1.1/0.9/5)
;
_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 3.8666
_cell_length_b 3.8666
_cell_length_c 7.5266
_cell_volume 112.5
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'Ba Co1.1 Cu.9 O5 Y'
_cod_database_code 1001609
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 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2734(6) 0.45 0 d
Co1 Co3+ 2 h 0.5 0.5 0.2734(6) 0.55 0 d
O1 O2- 4 i 0.5 0. 0.3130(4) 1. 0 d
O2 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.070
Co3+ 2.850
O2- -2.000
|
1001610.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001610
loop_
_publ_author_name
'Borel, M M'
'Leclaire, A'
'Guesdon, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Mixed valent molybdenum monophosphates with an intersecting tunnel
structure: A~3~O~2~(MoO)~4~(PO~4~)~4~ (A=Rb, Tl)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 15
_journal_page_last 21
_journal_paper_doi 10.1006/jssc.1994.1257
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Rb3 O2 (Mo O)4 (P O4)4'
_chemical_formula_sum 'Mo4 O22 P4 Rb3'
_chemical_name_systematic
;
Rubidium oxide oxomolybdenum phosphate (3/2/4/4)
;
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.222(1)
_cell_length_b 14.223(1)
_cell_length_c 19.22699(400)
_cell_volume 3889.2
_exptl_crystal_density_meas 3.7
_refine_ls_R_factor_all 0.029
_cod_database_code 1001610
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
Rb1 Rb1+ 8 c 0.05358(9) 0.44118(9) 0.12649(7) 1. 0 d
Rb2 Rb1+ 4 a 0.2081(2) 0. 0.5 1. 0 d
Rb3 Rb1+ 8 c 0.44128(9) 0.44653(9) 0.37644(7) 1. 0 d
Rb4 Rb1+ 4 b 0.5 0.2084(2) 0.25 1. 0 d
Mo1 Mo5+ 8 c 0.19029(5) 0.32595(5) 0.31033(4) 1. 0 d
Mo2 Mo5+ 8 c 0.17406(5) 0.19026(5) 0.06031(4) 1. 0 d
Mo3 Mo5+ 8 c 0.42511(5) 0.18052(5) 0.06374(4) 1. 0 d
Mo4 Mo5+ 8 c 0.18057(5) 0.07492(5) 0.31366(4) 1. 0 d
P1 P5+ 8 c 0.0526(2) 0.2087(2) 0.4196(1) 1. 0 d
P2 P5+ 8 c 0.3451(1) 0.1996(2) 0.4100(1) 1. 0 d
P3 P5+ 8 c 0.3005(2) 0.3450(2) 0.1601(1) 1. 0 d
P4 P5+ 8 c 0.2917(2) 0.0530(2) 0.1696(1) 1. 0 d
O1 O2- 8 c 0.1026(5) 0.3734(5) 0.2637(4) 1. 0 d
O2 O2- 8 c 0.1783(4) 0.2008(5) 0.2870(3) 1. 0 d
O3 O2- 8 c 0.1098(5) 0.2929(5) 0.3950(4) 1. 0 d
O4 O2- 8 c 0.2959(5) 0.3436(4) 0.2403(3) 1. 0 d
O5 O2- 8 c 0.2192(5) 0.4535(5) 0.3576(4) 1. 0 d
O6 O2- 8 c 0.3027(5) 0.2869(4) 0.3773(4) 1. 0 d
O7 O2- 8 c 0.1262(5) 0.1034(5) 0.0135(4) 1. 0 d
O8 O2- 8 c 0.0479(5) 0.2190(5) 0.1073(3) 1. 0 d
O9 O2- 8 c 0.2065(5) 0.1099(5) 0.1445(4) 1. 0 d
O10 O2- 8 c 0.1558(4) 0.2954(5) -0.0094(3) 1. 0 d
O11 O2- 8 c 0.2990(5) 0.1780(5) 0.0366(3) 1. 0 d
O12 O2- 8 c 0.2117(4) 0.3032(5) 0.1276(4) 1. 0 d
O13 O2- 8 c 0.4685(5) 0.0966(5) 0.0127(4) 1. 0 d
O14 O2- 8 c 0.4484(4) 0.2910(5) 0.0004(3) 1. 0 d
O15 O2- 8 c 0.5509(4) 0.1967(6) 0.1142(3) 1. 0 d
O16 O2- 8 c 0.3869(5) 0.0956(5) 0.1465(4) 1. 0 d
O17 O2- 8 c 0.3896(4) 0.2944(5) 0.1376(3) 1. 0 d
O18 O2- 8 c 0.0959(5) 0.0307(5) 0.2628(4) 1. 0 d
O19 O2- 8 c 0.0935(5) 0.1133(5) 0.3967(4) 1. 0 d
O20 O2- 8 c 0.1954(6) -0.0499(5) 0.3632(3) 1. 0 d
O21 O2- 8 c 0.2919(4) 0.0507(4) 0.2502(4) 1. 0 d
O22 O2- 8 c 0.2945(5) 0.1105(4) 0.3876(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Mo5+ 5.250
P5+ 5.000
O2- -2.000
|
1001611.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001611.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001611
loop_
_publ_author_name
'Borel, M M'
'Chardon, J'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A molybdenum(V) monophosphate with a layer structure,
BaMo~4~O~8~(PO~4~)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 317
_journal_page_last 321
_journal_paper_doi 10.1006/jssc.1994.1311
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Ba (Mo4 P2 O16)'
_chemical_formula_sum 'Ba Mo4 O16 P2'
_chemical_name_systematic 'Barium phyllo-tetramolybdo(V)diphosphate'
_space_group_IT_number 121
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 121
_symmetry_space_group_name_Hall 'I -4 2'
_symmetry_space_group_name_H-M 'I -4 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.475(1)
_cell_length_b 7.475(1)
_cell_length_c 11.156(1)
_cell_volume 623.3
_exptl_crystal_density_meas 4.7
_refine_ls_R_factor_all 0.019
_cod_database_code 1001611
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
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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Mo1 Mo5+ 8 i 0.87680(3) 0.87680(3) 0.62921(3) 1. 0 d
P1 P5+ 4 c 0.5 0. 0.5 1. 0 d
O1 O2- 8 i 0.8704(3) 0.1296(3) 0.5872(3) 1. 0 d
O2 O2- 16 j 0.6127(3) 0.8742(4) 0.5783(2) 1. 0 d
O3 O2- 8 i 0.8591(4) 0.8591(4) 0.7793(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001612.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001612
loop_
_publ_author_name
'Michel, C'
'Pelloquin, D'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the nonmodulated 2212-type cuprate
Bi~1.5~Ba~2.5~LaCu~2~O~8.25~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 362
_journal_page_last 366
_journal_paper_doi 10.1006/jssc.1994.1317
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Bi1.5 Ba2.5 La Cu2 O8.24'
_chemical_formula_sum 'Ba2.5 Bi1.5 Cu2 La O8.24'
_chemical_name_systematic
;
Bismuth barium lanthanum copper oxide (1.5/2.5/1/2/8.2)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.9322(1)
_cell_length_b 3.9322(1)
_cell_length_c 31.23999(100)
_cell_volume 483.0
_refine_ls_R_factor_all 0.035
_cod_database_code 1001612
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
Bi1 Bi3+ 4 e 0.5 0.5 0.2025(2) 0.75 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.2145(12) 0.25 0 d
Ba2 Ba2+ 4 e 0. 0. 0.1180(1) 1. 0 d
La1 La3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.0565(1) 1. 0 d
O1 O2- 8 g 0.5 0. 0.0509(1) 1. 0 d
O2 O2- 16 n 0.173(2) 0. 0.2036(3) 0.231(8) 0 d
O3 O2- 4 e 0.5 0.5 0.1344(2) 1. 0 d
O4 O2- 8 g 0.5 0. 0.278(1) 0.099(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001613.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001613
loop_
_publ_author_name
'Guesdon, A'
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title 'An Mo^V^ monophosphate, Rb~2~Mo~2~P~2~O~11~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1852
_journal_page_last 1854
_journal_volume 50
_journal_year 1994
_chemical_formula_structural 'Rb2 Mo2 (P O4)2 O3'
_chemical_formula_sum 'Mo2 O11 P2 Rb2'
_chemical_name_systematic
;
Dirubidium dimolybdenum(V) bis(phosphate) trioxide
;
_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 97.70(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.973(2)
_cell_length_b 10.180(2)
_cell_length_c 10.012(1)
_cell_volume 1007.3
_refine_ls_R_factor_all 0.041
_cod_database_code 1001613
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 Mo5+ 4 e 0.3458(1) 0.0854(1) 0.1344(1) 1. 0 d
Mo2 Mo5+ 4 e 0.0794(1) 0.3223(1) 0.1474(1) 1. 0 d
P1 P5+ 4 e 0.3968(3) 0.3743(4) 0.3171(3) 1. 0 d
P2 P5+ 4 e 0.1263(3) 0.0754(4) 0.3541(3) 1. 0 d
Rb1 Rb1+ 2 a 0. 0. 0. 1. 0 d
Rb2 Rb1+ 4 e 0.7620(2) 0.1852(2) 0.2901(2) 1. 0 d
Rb3 Rb1+ 4 e 0.5132(4) 0.0685(5) 0.5069(3) 0.5 0 d
O1 O2- 4 e 0.2846(9) -0.058(1) 0.064(1) 1. 0 d
O2 O2- 4 e 0.4286(9) 0.1493(9) -0.029(1) 1. 0 d
O3 O2- 4 e 0.2681(9) 0.053(1) 0.317(1) 1. 0 d
O4 O2- 4 e 0.5255(9) -0.004(1) 0.221(1) 1. 0 d
O5 O2- 4 e 0.1952(9) 0.1957(9) 0.0958(9) 1. 0 d
O6 O2- 4 e 0.4436(9) 0.255(1) 0.2434(9) 1. 0 d
O7 O2- 4 e -0.070(1) 0.262(1) 0.068(1) 1. 0 d
O8 O2- 4 e -0.0261(9) 0.478(1) 0.2232(9) 1. 0 d
O9 O2- 4 e 0.1340(9) 0.4489(9) 0.0063(9) 1. 0 d
O10 O2- 4 e 0.068(1) 0.216(1) 0.3227(9) 1. 0 d
O11 O2- 4 e 0.2470(9) 0.4043(9) 0.2748(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Rb1+ 1.000
O2- -2.000
|
1001614.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001614.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001614
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
The mixed valent molybdenum monophosphate RbMo~2~P~2~O~10~.(1-x)H~2~O:
an intersecting tunnel structure isotypic with leucophosphite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 177
_journal_page_last 183
_journal_paper_doi 10.1006/jssc.1994.1027
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Rb (Mo2 P2 O10) (H2 O)0.9'
_chemical_formula_sum 'H1.8 Mo2 O10.9 P2 Rb'
_chemical_name_systematic 'Rubidium tecto-molybdophosphate hydrate *'
_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 128.81(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.789(1)
_cell_length_b 9.752(1)
_cell_length_c 12.347(1)
_cell_volume 918.5
_exptl_crystal_density_meas 3.79
_refine_ls_R_factor_all 0.043
_cod_database_code 1001614
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 Mo4+ 4 e 0.24602(9) 0.1966(1) 0.16663(8) 1. 0 d
Mo2 Mo4+ 4 e -0.01442(9) 0.0319(1) 0.39763(7) 1. 0 d
P1 P5+ 4 e 0.1526(3) 0.3084(3) 0.3593(2) 1. 0 d
P2 P5+ 4 e 0.6313(3) 0.0142(3) 0.3403(2) 1. 0 d
Rb1 Rb1+ 4 e 0.6475(2) 0.3215(2) 0.1264(1) 0.85 0 d
Rb2 Rb1+ 4 e 0.662(2) 0.182(2) 0.038(1) 0.1 0 d
Rb3 Rb1+ 2 b 0.5 0. 0. 0.1 0 d
O1 O2- 4 e 0.114(1) 0.066(1) 0.1273(8) 1. 0 d
O2 O2- 4 e 0.2818(8) 0.2524(9) 0.3394(7) 1. 0 d
O3 O2- 4 e 0.2639(8) 0.1608(9) 0.0150(7) 1. 0 d
O4 O2- 4 e 0.0647(8) 0.3501(8) 0.0589(6) 1. 0 d
O5 O2- 4 e 0.4759(9) 0.0986(9) 0.3000(7) 1. 0 d
O6 O2- 4 e 0.4251(8) 0.3709(9) 0.2165(7) 1. 0 d
O7 O2- 4 e 0.0063(8) 0.2066(9) 0.3144(7) 1. 0 d
O8 O2- 4 e -0.0693(8) -0.0610(9) 0.2254(7) 1. 0 d
O9 O2- 4 e 0.2391(8) -0.0087(8) 0.4971(6) 1. 0 d
O10 O2- 4 e -0.2676(8) 0.0822(9) 0.2943(6) 1. 0 d
O11 O2- 4 e 0.753(1) 0.338(1) 0.488(1) 0.9 0 d
H1 H1+ 4 e . . . 1 0 dum
H2 H1+ 4 e . . . 0.8 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.500
P5+ 5.000
Rb1+ 1.000
O2- -2.000
H1+ 1.000
|
1001615.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001615.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001615
loop_
_publ_author_name
'Domenges, B'
'Boullay, Ph'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The substitution of CO~3~ groups for copper in Y~1-
x~Ca~x~Ba~2~Cu~3~O~7~: HREM study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 219
_journal_page_last 229
_journal_paper_doi 10.1006/jssc.1994.1035
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Y1.3 Ca0.7 Ba4 Cu5 (C O3) O11'
_chemical_formula_sum 'C Ba4 Ca0.7 Cu5 O14 Y1.3'
_chemical_name_systematic
;
Yttrium calcium barium copper carbonate oxide (1.3/0.7/4/5/1/11)
;
_space_group_IT_number 35
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 35
_symmetry_space_group_name_Hall 'B -2 -2'
_symmetry_space_group_name_H-M 'B m 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.7704(6)
_cell_length_b 3.8876(3)
_cell_length_c 22.98119(80)
_cell_volume 694.2
_refine_ls_R_factor_all 0.066
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Ba4 Ca0.7 Cu5 O14 Y1.3' to 'C Ba4 Ca0.7 Cu5 O14 Y1.3'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Ba4 Ca.7 Cu5 O14 Y1.3'
_cod_database_code 1001615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,y,z
x,y,-z
1/2+x,y,1/2+z
1/2-x,y,1/2-z
1/2-x,y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 4 c 0.25 0.5 0.75 0.65 0 d
Ca1 Ca2+ 4 c 0.25 0.5 0.75 0.35 0 d
Ba1 Ba2+ 8 f 0.2414(8) 0.5 0.9066 1. 0 d
C1 C4+ 2 b 0.5 0. 0. 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 c 0.5 0. 0.8190(2) 1. 0 d
Cu3 Cu2+ 4 e 0. 0. 0.8190(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.915(2) 1. 0 d
O2 O2- 8 f 0.44 0. 0.944 0.5 0 d
O3 O2- 8 f 0.25 0. 0.815(8) 1. 0 d
O4 O2- 4 c 0. 0.5 0.811(8) 1. 0 d
O5 O2- 4 e 0.5 0.5 0.811(8) 1. 0 d
O6 O2- 2 a 0. 0.5 0. 1. 0 d
O7 O2- 4 d 0.67 0. 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
C4+ 4.000
Cu2+ 2.140
O2- -2.000
|
1001616.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001616
loop_
_publ_author_name
'Leclaire, A'
'Chardon, J'
'Grandin, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
The monophosphate Pb~2~V~2~VO(PO~4~)~4~: a tunnel structure with the
mixed valence V(III)-V(IV)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 291
_journal_page_last 298
_journal_paper_doi 10.1006/jssc.1994.1045
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Pb2 (V O) (V2 P4 O16)'
_chemical_formula_sum 'O17 P4 Pb2 V3'
_chemical_name_systematic
;
Dilead oxovanadium(IV) tecto-divanadato(III)tetraphosphate
;
_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 117.03(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.74699(200)
_cell_length_b 18.05099(200)
_cell_length_c 9.344(1)
_cell_volume 2666.4
_refine_ls_R_factor_all 0.041
_cod_database_code 1001616
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
Pb1 Pb2+ 8 f 0.11296(3) 0.12510(3) 0.01898(6) 1. 0 d
Pb2 Pb2+ 8 f 0.22976(3) 0.47431(3) 0.46871(6) 1. 0 d
V1 V4+ 8 f 0.4472(1) 0.2102(1) 0.4457(2) 1. 0 d
V2 V3+ 8 f 0.2469(1) 0.3097(1) 0.2474(2) 1. 0 d
V3 V3+ 4 e 0. 0.0612(2) 0.25 1. 0 d
V4 V3+ 4 e 0.5 0.0559(2) 0.25 1. 0 d
P1 P5+ 8 f 0.1385(2) 0.1989(2) 0.3627(3) 1. 0 d
P2 P5+ 8 f 0.3879(2) 0.4437(2) 0.3419(3) 1. 0 d
P3 P5+ 8 f 0.3324(2) 0.1657(2) 0.1492(4) 1. 0 d
P4 P5+ 8 f 0.0830(2) 0.4212(2) 0.1295(3) 1. 0 d
O1 O2- 8 f 0.5041(7) 0.2729(6) 0.422(1) 1. 0 d
O2 O2- 8 f 0.3285(5) 0.2246(6) 0.270(1) 1. 0 d
O3 O2- 8 f 0.4131(6) 0.2441(6) 0.601(1) 1. 0 d
O4 O2- 8 f 0.4256(5) 0.1401(5) 0.261(1) 1. 0 d
O5 O2- 8 f 0.5147(6) 0.1365(6) 0.597(1) 1. 0 d
O6 O2- 8 f 0.1738(5) 0.3924(5) 0.240(1) 1. 0 d
O7 O2- 8 f 0.2899(6) 0.3316(6) 0.482(1) 1. 0 d
O8 O2- 8 f 0.1727(5) 0.2303(6) 0.251(1) 1. 0 d
O9 O2- 8 f 0.1804(6) 0.2975(6) 0.003(1) 1. 0 d
O10 O2- 8 f 0.3384(5) 0.3750(6) 0.251(1) 1. 0 d
O11 O2- 8 f 0.0364(5) 0.0732(5) 0.495(1) 1. 0 d
O12 O2- 8 f 0.0809(5) -0.0204(5) 0.272(1) 1. 0 d
O13 O2- 8 f 0.0882(6) 0.1325(6) 0.265(1) 1. 0 d
O14 O2- 8 f 0.5776(5) -0.0138(5) 0.234(1) 1. 0 d
O15 O2- 8 f 0.4185(6) 0.0499(6) 0.023(1) 1. 0 d
O16 O2- 8 f 0.3290(6) 0.4991(6) 0.367(1) 1. 0 d
O17 O2- 8 f 0.2708(6) 0.1026(6) 0.123(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V4+ 4.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001617.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001617
loop_
_publ_author_name
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Cs~3~Mo~4~P~4~O~22~: A mixed valent monophosphate isotypic with
K~2~Mo~2~P~2~O/1~1~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 336
_journal_page_last 339
_journal_paper_doi 10.1006/jssc.1994.1049
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Cs1.5 (Mo2 P2 O11)'
_chemical_formula_sum 'Cs1.5 Mo2 O11 P2'
_chemical_name_systematic 'Caesium tecto-molybdophosphate *'
_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 100.44(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.134(1)
_cell_length_b 10.104(1)
_cell_length_c 9.952(1)
_cell_volume 1002.2
_refine_ls_R_factor_all 0.034
_cod_database_code 1001617
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 Mo5+ 4 e 0.33546(5) 0.07135(5) 0.11965(5) 1. 0 d
Mo2 Mo5+ 4 e 0.08735(5) 0.32081(5) 0.13275(5) 1. 0 d
P1 P5+ 4 e 0.4057(1) 0.3552(2) 0.3223(2) 1. 0 d
P2 P5+ 4 e 0.1184(1) 0.0626(2) 0.3373(2) 1. 0 d
Cs1 Cs1+ 4 e 0.75585(4) 0.19686(5) 0.25889(5) 1. 0 d
Cs2 Cs1+ 4 e 0.5012(2) 0.0161(1) 0.4993(2) 0.5 0 d
O1 O2- 4 e 0.2749(5) -0.0595(5) 0.0258(5) 1. 0 d
O2 O2- 4 e 0.4304(5) 0.1578(5) -0.0203(5) 1. 0 d
O3 O2- 4 e 0.2480(4) 0.0197(5) 0.2891(5) 1. 0 d
O4 O2- 4 e 0.5023(5) -0.0318(5) 0.2115(5) 1. 0 d
O5 O2- 4 e 0.1964(4) 0.1900(5) 0.0794(4) 1. 0 d
O6 O2- 4 e 0.4426(4) 0.2239(5) 0.2609(5) 1. 0 d
O7 O2- 4 e -0.0615(5) 0.2738(5) 0.0408(5) 1. 0 d
O8 O2- 4 e -0.0008(5) 0.4734(5) 0.2231(5) 1. 0 d
O9 O2- 4 e 0.1451(4) 0.4486(5) -0.0054(5) 1. 0 d
O10 O2- 4 e 0.0780(5) 0.2062(4) 0.2983(5) 1. 0 d
O11 O2- 4 e 0.2626(4) 0.3961(5) 0.2645(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.250
P5+ 5.000
Cs1+ 1.000
O2- -2.000
|
1001618.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001618
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A molybdenum (V) diphosphate closely related to the $-alpha-
NaTiP~2~O~7~ structure: Cs(MoO)P~2~O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 46
_journal_page_last 50
_journal_paper_doi 10.1006/jssc.1994.1007
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Cs (Mo O) (P2 O7)'
_chemical_formula_sum 'Cs Mo O8 P2'
_chemical_name_systematic 'Caesium oxomolybdenum(V) diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.77(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1340(5)
_cell_length_b 11.707(2)
_cell_length_c 12.063(2)
_cell_volume 724.7
_exptl_crystal_density_meas 3.9
_refine_ls_R_factor_all 0.034
_cod_database_code 1001618
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 4 e 0.2365(2) 0.04536(9) 0.18973(9) 1. 0 d
Cs1 Cs1+ 4 e 0.7688(2) 0.33667(8) 0.05123(8) 1. 0 d
P1 P5+ 4 e 0.7646(6) 0.1668(3) 0.3101(3) 1. 0 d
P2 P5+ 4 e 0.7781(6) 0.3972(2) 0.4185(3) 1. 0 d
O1 O2- 4 e 0.238(2) -0.0362(8) 0.3029(8) 1. 0 d
O2 O2- 4 e 0.026(1) 0.1750(7) 0.2542(7) 1. 0 d
O3 O2- 4 e 0.551(2) 0.1379(7) 0.2233(7) 1. 0 d
O4 O2- 4 e -0.097(2) -0.0083(7) 0.1164(7) 1. 0 d
O5 O2- 4 e 0.440(2) -0.0717(6) 0.1000(7) 1. 0 d
O6 O2- 4 e 0.247(1) 0.1455(6) 0.0339(6) 1. 0 d
O7 O2- 4 e 0.763(2) 0.0989(8) 0.4119(8) 1. 0 d
O8 O2- 4 e 0.699(2) 0.2986(7) 0.3341(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1001619.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001619
loop_
_publ_author_name
Michel
'Pelloquin, D'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The anionic superconductor Bi~3~BaO~5.5~: A bcc structure closely
related to the perovskite. Relationships with anti $-alpha-AgI
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 122
_journal_page_last 126
_journal_paper_doi 10.1006/jssc.1994.1081
_journal_volume 109
_journal_year 1994
_chemical_formula_structural '(Bi1.5 Ba0.5) O2.75'
_chemical_formula_sum 'Ba0.5 Bi1.5 O2.75'
_chemical_name_systematic 'Bismuth barium oxide (1.5/0.5/2.75)'
_space_group_IT_number 229
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 229
_symmetry_space_group_name_Hall '-I 4 2 3'
_symmetry_space_group_name_H-M 'I m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.3822(2)
_cell_length_b 4.3822(2)
_cell_length_c 4.3822(2)
_cell_volume 84.2
_refine_ls_R_factor_all 0.0339
_cod_original_formula_sum 'Ba.5 Bi1.5 O2.75'
_cod_database_code 1001619
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 a 0. 0. 0. 0.75 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 0.25 0 d
O1 O2- 6 b 0.5 0. 0. 0.4583 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1001620.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001620
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A mixed-valent molybdenum monophosphate with a layer structure:
KMo~3~P~2~O~14~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 145
_journal_page_last 151
_journal_paper_doi 10.1006/jssc.1994.1084
_journal_volume 109
_journal_year 1994
_chemical_formula_structural 'K (Mo3 P2 O14)'
_chemical_formula_sum 'K Mo3 O14 P2'
_chemical_name_systematic 'Potassium phyllo-molybdophosphate *'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 111.65(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.599(2)
_cell_length_b 6.392(1)
_cell_length_c 10.602(2)
_cell_volume 541.6
_refine_ls_R_factor_all 0.042
_cod_database_code 1001620
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 2 e 0.23363(8) 0.25 0.00971(8) 1. 0 d
Mo2 Mo6+ 2 e 0.24876(8) 0.25 0.32984(8) 1. 0 d
Mo3 Mo6+ 2 e 0.84014(8) 0.25 0.38009(8) 1. 0 d
P1 P5+ 2 e 0.8530(2) 0.25 0.0650(2) 1. 0 d
P2 P5+ 2 e 0.1120(3) 0.75 0.2998(2) 1. 0 d
K1 K1+ 2 e 0.4841(3) 0.75 0.2483(2) 1. 0 d
O1 O2- 2 e 0.3904(9) 0.25 -0.0467(9) 1. 0 d
O2 O2- 2 e 0.0373(8) 0.25 -0.1656(8) 1. 0 d
O3 O2- 4 f 0.2170(6) 0.5597(8) 0.0265(5) 1. 0 d
O4 O2- 2 e 0.3539(7) 0.25 0.2049(7) 1. 0 d
O5 O2- 2 e 0.0438(8) 0.25 0.1169(7) 1. 0 d
O6 O2- 2 e 0.4165(8) 0.25 0.4731(7) 1. 0 d
O7 O2- 2 e 0.0710(7) 0.25 0.3876(7) 1. 0 d
O8 O2- 4 f 0.2252(5) 0.5619(5) 0.3096(5) 1. 0 d
O9 O2- 4 f 0.7219(7) 0.037(1) 0.3719(6) 1. 0 d
O10 O2- 2 e 0.7896(9) 0.25 0.1801(8) 1. 0 d
O11 O2- 2 e 0.9544(9) 0.25 0.5843(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 5.670
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001621.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001621
loop_
_publ_author_name
'Leclaire, A'
Chardon
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A mixed valent titanium diphosphate with an intersecting tunnel
structure K~0.~/5~8~TiP~2~O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 83
_journal_page_last 87
_journal_paper_doi 10.1006/jssc.1994.1075
_journal_volume 109
_journal_year 1994
_chemical_formula_structural 'K0.58 Ti (P2 O7)'
_chemical_formula_sum 'K0.58 O7 P2 Ti'
_chemical_name_systematic 'Potassium titanium diphosphate (0.58/1/1)'
_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 119.73(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.85199(200)
_cell_length_b 6.298(1)
_cell_length_c 12.181(2)
_cell_volume 1189.3
_refine_ls_R_factor_all 0.0522
_cod_original_formula_sum 'K.58 O7 P2 Ti'
_cod_database_code 1001621
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
Ti1 Ti3+ 8 f 0.36879(9) 0.1029(4) 0.2804(1) 1. 0 d
P1 P5+ 8 f 0.4133(1) 0.1114(5) 0.0463(2) 1. 0 d
P2 P5+ 8 f 0.1534(1) 0.1155(5) 0.1686(2) 1. 0 d
K1 K1+ 8 f 0.2701(4) 0.331(2) 0.5091(5) 0.5 0 d
K2 K1+ 4 e 0. 0.11(1) 0.25 0.08(1) 0 d
O1 O2- 8 f 0.2443(4) 0.112(2) 0.1881(6) 1. 0 d
O2 O2- 8 f 0.3593(4) -0.210(1) 0.2553(5) 1. 0 d
O3 O2- 8 f 0.3648(4) 0.141(2) 0.1177(5) 1. 0 d
O4 O2- 8 f 0.4931(4) 0.068(1) 0.3683(5) 1. 0 d
O5 O2- 8 f 0.3775(4) 0.408(2) 0.3101(6) 1. 0 d
O6 O2- 8 f 0.3688(4) 0.056(1) 0.4442(6) 1. 0 d
O7 O2- 8 f 0.0923(4) 0.167(1) 0.0220(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.420
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001622.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001622
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
The phosphoniobate RbNb~2~PO~8~: An ordered sbstitution of PO~4~
tetrahedra for NbO~6~ octahedra in the HTB structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 256
_journal_page_last 263
_journal_paper_doi 10.1006/jssc.1994.1167
_journal_volume 110
_journal_year 1994
_chemical_formula_structural 'Rb (P Nb2 O8)'
_chemical_formula_sum 'Nb2 O8 P Rb'
_chemical_name_systematic 'Rubidium tecto-phosphatodiniobate'
_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 16
_cell_length_a 13.815(1)
_cell_length_b 15.884(2)
_cell_length_c 12.675(2)
_cell_volume 2781.4
_refine_ls_R_factor_all 0.041
_cod_database_code 1001622
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
Nb1 Nb5+ 8 d 0.0186(2) 0.3893(1) 0.0208(2) 0.5 0 d
Nb2 Nb5+ 8 d 0.0186(2) 0.3593(1) 0.0223(2) 0.5 0 d
Nb3 Nb5+ 8 d -0.0086(1) 0.3581(1) 0.4966(2) 0.5 0 d
Nb4 Nb5+ 8 d -0.0057(2) 0.3872(1) 0.5018(2) 0.5 0 d
Nb5 Nb5+ 8 d 0.10732(8) 0.63122(8) 0.22994(8) 1. 0 d
Nb6 Nb5+ 8 d 0.26008(7) 0.36910(8) 0.47253(8) 1. 0 d
Rb1 Rb1+ 4 c 0.3599(2) 0.75 0.2430(3) 1. 0 d
Rb2 Rb1+ 4 c 0.2572(2) 0.25 0.1552(2) 1. 0 d
Rb3 Rb1+ 8 d 0.3547(1) 0.5001(1) 0.2190(2) 1. 0 d
P1 P5+ 8 d 0.0998(2) 0.4081(2) 0.2696(3) 1. 0 d
P2 P5+ 8 d 0.2425(2) 0.5905(2) 0.4460(2) 1. 0 d
O1 O2- 4 a 0. 0.5 0. 1. 0 d
O2 O2- 8 d -0.1080(7) 0.3756(7) 0.0794(7) 1. 0 d
O3 O2- 4 c 0.022(1) 0.25 0.015(1) 1. 0 d
O4 O2- 8 d 0.0790(7) 0.3626(7) 0.1635(7) 1. 0 d
O5 O2- 8 d 0.1636(6) 0.3708(8) -0.0168(8) 1. 0 d
O6 O2- 8 d -0.0073(6) 0.3694(8) -0.1328(7) 1. 0 d
O7 O2- 8 d 0.1248(7) 0.3623(7) 0.5190(8) 1. 0 d
O8 O2- 8 d 0.0122(7) 0.3879(6) 0.3420(7) 1. 0 d
O9 O2- 8 d -0.0272(7) 0.3620(7) 0.6507(7) 1. 0 d
O10 O2- 4 b 0. 0.5 0.5 1. 0 d
O11 O2- 8 d -0.1591(7) 0.3826(6) 0.4805(8) 1. 0 d
O12 O2- 4 c -0.027(1) 0.25 0.473(1) 1. 0 d
O13 O2- 4 c 0.1301(9) 0.75 0.224(1) 1. 0 d
O14 O2- 8 d 0.105(1) 0.5024(8) 0.2475(9) 1. 0 d
O15 O2- 8 d 0.2265(6) 0.6210(6) 0.3330(7) 1. 0 d
O16 O2- 8 d 0.2056(7) 0.6167(6) 0.1133(7) 1. 0 d
O17 O2- 8 d 0.2504(9) 0.4949(7) 0.4480(8) 1. 0 d
O18 O2- 8 d 0.1941(7) 0.3731(8) 0.3160(7) 1. 0 d
O19 O2- 4 c 0.263(1) 0.25 0.461(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001623.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001623
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A phosphoniobate with an intersecting tunnel structure related to
pyrochlore: Rb~3~Nb~5~P~2~O/1~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 26
_journal_page_last 32
_journal_paper_doi 10.1006/jssc.1994.1194
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Rb3 (Nb5 P2 O19)'
_chemical_formula_sum 'Nb5 O19 P2 Rb3'
_chemical_name_systematic 'Trirubidium tecto-diphosphatopentaniobate'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
_cell_length_a 12.989(2)
_cell_length_b 12.989(2)
_cell_length_c 53.91199(600)
_cell_volume 7877.1
_exptl_crystal_density_meas 4.07
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1001623
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 6 b 0. 0. 0. 1. 0 d
Nb2 Nb5+ 12 c 0. 0. 0.15913(2) 1. 0 d
Nb3 Nb5+ 36 f 0.16987(4) 0.14913(4) 0.05416(1) 1. 0 d
Nb4 Nb5+ 36 f 0.01723(4) 0.16947(5) 0.21506(1) 1. 0 d
Rb1 Rb1+ 18 e 0.6723(1) 0. 0.25 1. 0 d
Rb2 Rb1+ 36 f 0.6529(1) 0.0031(1) 0.32112(2) 1. 0 d
P1 P5+ 36 f 0.2187(1) 0.2165(1) 0.11778(3) 1. 0 d
O1 O2- 36 f 0.1263(3) 0.1223(3) 0.02055(7) 1. 0 d
O2 O2- 36 f 0.1189(3) 0.1319(4) 0.13426(8) 1. 0 d
O3 O2- 36 f 0.0063(3) 0.1255(3) 0.17797(7) 1. 0 d
O4 O2- 36 f 0.1744(4) 0.2056(4) 0.40892(8) 1. 0 d
O5 O2- 36 f 0.1230(3) -0.0095(3) 0.06028(8) 1. 0 d
O6 O2- 36 f 0.3314(3) 0.1957(3) 0.04485(8) 1. 0 d
O7 O2- 36 f 0.2189(4) 0.3299(4) 0.04840(9) 1. 0 d
O8 O2- 36 f 0.1325(3) 0.1256(3) 0.21878(8) 1. 0 d
O9 O2- 18 e 0. 0.1901(4) 0.25 1. 0 d
O10 O2- 36 f -0.1041(3) 0.2272(3) 0.20524(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001624.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001624
loop_
_publ_author_name
'Gallay, J'
'Allais, G'
'Deschanvres, A'
_publ_section_title 'Structure de Cd4 As2 I3'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2274
_journal_page_last 2276
_journal_paper_doi 10.1107/S0567740875007388
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Cd4 As2 I3'
_chemical_formula_sum 'As2 Cd4 I3'
_chemical_name_systematic 'Cadmium iodide arsenide (4/3/2)'
_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 12.993(1)
_cell_length_b 12.993(1)
_cell_length_c 12.993(1)
_cell_volume 2193.5
_exptl_crystal_density_meas 5.93(3)
_refine_ls_R_factor_all 0.08
_cod_database_code 1001624
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
I1 I1- 24 d 0.1862(2) 0.4369(2) 0.2567(2) 1. 0 d
Cd1 Cd2+ 24 d 0.0341(3) 0.0048(3) 0.2583(3) 1. 0 d
Cd2 Cd2+ 8 c 0.2176(3) 0.2176(3) 0.2176(3) 1. 0 d
As1 As3- 8 c 0.1033(3) 0.1033(3) 0.1033(3) 1. 0 d
As2 As2- 8 c 0.4467(3) 0.4467(3) 0.4467(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1- -1.000
Cd2+ 2.000
As3- -3.000
As2- -2.000
|
1001625.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001625
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Deschanvres, A'
_publ_section_title
;
Structure de Cd3 As Cl3 et Donnees Cristallographiques de Cd3 P Cl3
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1744
_journal_page_last 1746
_journal_paper_doi 10.1107/S0567740880007145
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Cd3 As Cl3'
_chemical_formula_sum 'As Cd3 Cl3'
_chemical_name_systematic 'Tricadmium arsenide trichloride'
_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 13.144(5)
_cell_length_b 8.102(2)
_cell_length_c 7.082(3)
_cell_volume 754.2
_exptl_crystal_density_meas 4.58(3)
_refine_ls_R_factor_all 0.056
_cod_database_code 1001625
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
Cd1 Cd2+ 4 c 0.08781(5) 0.25 0.49734(7) 1. 0 d
Cd2 Cd2+ 4 a 0. 0. 0. 1. 0 d
Cd3 Cd2+ 4 c 0.25854(5) 0.25 0.00100(9) 1. 0 d
As1 As3- 4 c 0.08218(5) 0.25 0.14361(9) 1. 0 d
Cl1 Cl1- 4 c 0.4179(1) 0.25 -0.1926(2) 1. 0 d
Cl2 Cl1- 8 d 0.1690(1) 0.4784(2) -0.3054(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
As3- -3.000
Cl1- -1.000
|
1001626.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001626
loop_
_publ_author_name
'Rebbah, A'
'Yazbeck, J'
'Deschanvres, A'
_publ_section_title
;
Etude structurale des composes Cd3 Y X3 (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 18
_journal_year 1981
_chemical_formula_structural 'Cd3 P Cl3'
_chemical_formula_sum 'Cd3 Cl3 P'
_chemical_name_systematic 'Tricadmium phosphide trichloride'
_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 2
_cell_length_a 7.633(4)
_cell_length_b 7.633(4)
_cell_length_c 7.133(3)
_cell_volume 359.9
_exptl_crystal_density_meas 4.4
_refine_ls_R_factor_all 0.1
_cod_database_code 1001626
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
Cd1 Cd2+ 1 b 0. 0. 0.5 1. 0 d
Cd2 Cd2+ 3 e 0.5 0. 0. 1. 0 d
Cd3 Cd2+ 2 d 0.3333 0.6667 0.4935(6) 1. 0 d
P1 P3- 2 d 0.3333 0.6667 -0.1597(9) 1. 0 d
Cl1 Cl1- 6 g 0.1669(7) 0.3324(6) 0.3316(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P3- -3.000
Cl1- -1.000
|
1001627.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001627
loop_
_publ_author_name
'Lamire, M'
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Na(x) P4 W14 O50: The sodium m=7 member of the monophosphate tungsten
bronze series A(x)(P O2)4 (W O3)2m
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 64
_journal_page_last 72
_journal_paper_doi 10.1016/0022-4596(87)90221-0
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'Na1.7 (P O2)4 (W O3)14'
_chemical_formula_sum 'Na1.7 O50 P4 W14'
_chemical_name_systematic 'Sodium phosphate tungstate (1.7/4/14)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 89.62(1)
_cell_angle_beta 96.17(1)
_cell_angle_gamma 90.26(1)
_cell_formula_units_Z 1
_cell_length_a 6.575(2)
_cell_length_b 5.304(1)
_cell_length_c 27.07599(300)
_cell_volume 938.7
_refine_ls_R_factor_all 0.036
_cod_database_code 1001627
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2-z
loop_
_atom_site_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 0.0040(1) -0.00014(6) 0.00097(6) 0.00430(9) 0.00040(6) 0.00407(9)
W2 0.00361(7) -0.00008(4) 0.00066(5) 0.00384(7) 0.00016(4) 0.00346(6)
W3 0.00340(8) 0.00016(4) 0.00042(5) 0.00389(7) 0.00012(4) 0.00318(6)
W4 0.00375(6) 0.00005(4) 0.00071(4) 0.00387(6) 0.00007(3) 0.00265(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 a 0. 0. 0. 1. 0 d
W2 W6+ 4 i 0.69794(5) 0.49951(5) 0.054470(9) 1. 0 d
W3 W6+ 4 i 0.39771(4) 0.99115(5) 0.111450(9) 1. 0 d
W4 W6+ 4 i 0.08628(4) 0.49454(4) 0.167630(8) 1. 0 d
P1 P4+ 4 i 0.2046(2) 0.5227(3) 0.29191(6) 1. 0 d
O1 O2- 4 i 0.192(1) -0.006(1) 0.0597(2) 1. 0 d
O2 O2- 2 e 0.5 0.5 0. 1. 0 d
O3 O2- 4 i 0.8225(8) 0.7865(9) 0.0327(2) 1. 0 d
O4 O2- 4 i 0.8654(7) 0.2810(8) 0.0237(2) 1. 0 d
O5 O2- 4 i 0.5209(7) 0.7085(8) 0.0927(2) 1. 0 d
O6 O2- 4 i 0.5639(8) 0.2117(9) 0.0834(2) 1. 0 d
O7 O2- 4 i 0.901(1) 0.495(1) 0.1139(2) 1. 0 d
O8 O2- 4 i 0.2204(8) 0.7774(8) 0.1523(2) 1. 0 d
O9 O2- 4 i 0.2654(8) 0.2775(9) 0.1459(2) 1. 0 d
O10 O2- 4 i 0.585(1) .000(1) 0.1779(3) 1. 0 d
O11 O2- 4 i 0.2500(9) 0.490(1) 0.2380(2) 1. 0 d
O12 O2- 4 i 0.1208(9) 0.792(1) 0.2965(2) 1. 0 d
O13 O2- 4 i 0.055(1) 0.316(2) 0.3042(3) 1. 0 d
Na1 Na0 4 i 0.330(3) 0.012(3) 0.2368(6) 0.425 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
P4+ 4.000
O2- -2.000
Na0 0.000
|
1001628.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 01:03:49 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001628
loop_
_publ_author_name
'Hoareau, T.'
'Borel, M.-M.'
'Grandin, A.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
A new silver molybdenum(V) phosphate: \x-Ag(MoO)~2~(P~2~O~7~)(PO~4~)
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus de l'Academie des Sciences, Serie IIb: Mecanique, Physique,
Chimie, Astronomie
;
_journal_page_first 47
_journal_page_last 52
_journal_volume 319
_journal_year 1994
_chemical_formula_structural 'Ag (Mo O)2 (P2 O7) (P O4)'
_chemical_formula_sum 'Ag Mo2 O13 P3'
_chemical_name_systematic
;
Silver dimolybdo(V) diphosphate phosphate - \x
;
_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 126.1(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.376(2)
_cell_length_b 22.17299(200)
_cell_length_c 8.718(2)
_cell_volume 995.9
_refine_ls_R_factor_all 0.022
_cod_database_code 1001628
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 Mo5+ 4 e 0.26141(2) 0.20908(1) 0.04469(2) 1. 0 d
Mo2 Mo5+ 4 e 0.54754(2) 0.43771(1) 0.27710(2) 1. 0 d
Ag1 Ag1+ 4 e 0.95123(3) 0.12682(1) 0.30355(2) 1. 0 d
P1 P5+ 4 e 0.64993(7) 0.29621(2) 0.42079(5) 1. 0 d
P2 P5+ 4 e 0.53014(8) 0.58391(2) 0.14766(6) 1. 0 d
P3 P5+ 4 e 0.02104(7) 0.59975(2) 0.79449(6) 1. 0 d
O1 O2- 4 e 0.1998(3) 0.27720(7) -0.0533(2) 1. 0 d
O2 O2- 4 e 0.5872(2) 0.18886(7) 0.0641(2) 1. 0 d
O3 O2- 4 e -0.0553(2) 0.21047(8) 0.0450(2) 1. 0 d
O4 O2- 4 e 0.0666(3) 0.16031(7) 0.8019(2) 1. 0 d
O5 O2- 4 e 0.5087(3) 0.23858(7) 0.3143(2) 1. 0 d
O6 O2- 4 e 0.3172(3) 0.12392(7) 0.1812(2) 1. 0 d
O7 O2- 4 e 0.7071(3) 0.44611(9) 0.5109(2) 1. 0 d
O8 O2- 4 e 0.4689(3) 0.52362(7) 0.1948(2) 1. 0 d
O9 O2- 4 e 0.5606(3) 0.34761(7) 0.2772(2) 1. 0 d
O10 O2- 4 e 0.1807(2) 0.43326(8) 0.1980(2) 1. 0 d
O11 O2- 4 e 0.8644(2) 0.44208(7) 0.2764(2) 1. 0 d
O12 O2- 4 e 0.3589(2) 0.42096(8) -0.0346(2) 1. 0 d
O13 O2- 4 e 0.2484(3) 0.61616(7) 0.0116(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
|
1001629.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001629
loop_
_publ_author_name
'Daniel, P'
'Barbey, L'
'Groult, D'
'Nguyen, N'
'Van Tendeloo, G'
'Raveau, B'
_publ_section_title
;
Mixed valent iron oxides with the 0201-1201 intergrowth structure: (Pb1-
x Tlx) Sr4 Fe2 O9 (0<x<1)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 235
_journal_page_last 244
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Tl0.965 Sr4 Fe2 O9'
_chemical_formula_sum 'Fe2 O9 Sr4 Tl0.965'
_chemical_name_systematic 'Thallium strontium iron oxide (0.97/4/2/9)'
_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 3.8048
_cell_length_b 3.8048
_cell_length_c 30.46799
_cell_volume 441.1
_refine_ls_R_factor_all 0.1
_cod_original_formula_sum 'Fe2 O9 Sr4 Tl.965'
_cod_database_code 1001629
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+ 8 i 0.083(2) 0. 0. 0.2412 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0829(1) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.2049(1) 1. 0 d
Fe1 Fe4+ 4 e 0. 0. 0.1490(2) 1. 0 d
O1 O2- 8 j 0.137(2) 0. 0.5 0.25 0 d
O2 O2- 4 e 0. 0. 0.0684(6) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1431(5) 1. 0 d
O4 O2- 4 e 0. 0. 0.2144(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
Fe4+ 3.553
O2- -2.000
|
1001630.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001630
loop_
_publ_author_name
'Hoareau, T'
'Leclaire, A'
'Borel, M - M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A zeolitic mixed valence molybdenum monophosphate with a tunnel
structure: Cs8+x (Mo O4) Mo12 O18 (P O4)10 .(H2 O)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 727
_journal_page_last 737
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Cs8.35 ((Mo O4) Mo12 O18 (P O4)10) (H2 O)'
_chemical_formula_sum 'Cs8.35 H2 Mo13 O63 P10'
_chemical_name_systematic
;
Caesium molybdenum phosphorus oxide hydrate (8.35/13/10/62/1)
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 16.67799(300)
_cell_length_b 16.67799(300)
_cell_length_c 12.717(3)
_cell_volume 3063.4
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'H2 Cs8.35 Mo13 O63 P10'
_cod_database_code 1001630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 12 i 0.13674(9) 0.52219(8) 0.0517(1) 1. 0 d
Cs2 Cs1+ 2 b 0. 0. 0.5 0.797 0 d
Cs3 Cs1+ 6 h 0.0419(8) 0.1829(7) 0.25 0.214 0 d
Cs4 Cs1+ 12 i 0.0468(6) 0.1862(7) 0.348(1) 0.152 0 d
Mo1 Mo5+ 12 i 0.29419(9) 0.23782(9) 0.3548(1) 1. 0 d
Mo2 Mo5+ 6 h 0.4273(1) 0.1231(1) 0.25 1. 0 d
Mo3 Mo5+ 6 h 0.2691(1) 0.4384(1) 0.25 1. 0 d
Mo4 Mo6+ 4 f 0.6667 0.3333 0.2945(4) 0.5 0 d
P1 P5+ 12 i 0.3827(3) 0.1308(3) 0.4987(4) 1. 0 d
P2 P5+ 6 h 0.4574(4) 0.4241(4) 0.25 1. 0 d
P3 P5+ 4 f 0.3333 0.6667 0.218(1) 0.5 0 d
O1 O2- 12 i 0.1907(8) 0.1439(8) 0.364(1) 1. 0 d
O2 O2- 6 h 0.353(1) 0.194(1) 0.25 1. 0 d
O3 O2- 6 h 0.260(1) 0.309(1) 0.25 1. 0 d
O4 O2- 12 i 0.2654(8) 0.3006(8) 0.478(1) 1. 0 d
O5 O2- 12 i 0.3511(8) 0.1987(8) 0.475(1) 1. 0 d
O6 O2- 12 i 0.4273(7) 0.3628(7) 0.348(1) 1. 0 d
O7 O2- 6 h 0.327(2) 0.023(2) 0.25 1. 0 d
O8 O2- 12 i 0.4410(9) 0.1280(9) 0.408(1) 1. 0 d
O9 O2- 6 h 0.515(1) 0.076(1) 0.25 1. 0 d
O10 O2- 6 h 0.553(1) 0.259(1) 0.25 1. 0 d
O11 O2- 6 h 0.155(2) 0.392(2) 0.25 1. 0 d
O12 O2- 12 i 0.2837(8) 0.4501(7) 0.408(1) 1. 0 d
O13 O2- 6 h 0.305(2) 0.570(2) 0.25 1. 0 d
O14 O2- 6 h 0.413(1) 0.487(1) 0.25 1. 0 d
O15 O2- 4 f 0.6667 0.3333 0.421(4) 0.5 0 d
O16 O2- 4 f 0.3333 0.6667 0.401(4) 0.5 0 d
O17 O2- 4 e 0. 0. 0.268(4) 0.5 2 d
H1 H1+ 12 i -1. -1. -1. 0.3333 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Mo5+ 4.970
Mo6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1001631.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001631
loop_
_publ_author_name
'Martin, C'
'Hervieu, M'
'Huve, M'
'Michel, C'
'Maignan, A'
'Van Tendeloo, G'
'Raveau, B'
_publ_section_title
;
Lead-mercury-based superconductors. The 1212 cuprate Pb0.7 Hg0.3 Sr2+x
Ca0.7 Nd0.3-x Cu2 O7-d and the new oxycarbonate Pb0.7 Hg0.3 Sr4 Cu2 (C
O3) O7
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 19
_journal_page_last 26
_journal_paper_doi 10.1016/0921-4534(94)90109-0
_journal_volume 222
_journal_year 1994
_chemical_formula_structural '(Pb0.7 Hg0.3) Sr2 (Nd0.23 Ca0.77) Cu2 O7'
_chemical_formula_sum 'Ca0.77 Cu2 Hg0.3 Nd0.23 O7 Pb0.7 Sr2'
_chemical_name_systematic
;
Lead mercury strontium neodymium calcium copper oxide
(0.7/0.3/2/0.2/0.8/2/7)
;
_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 3.8116(2)
_cell_length_b 3.8116(2)
_cell_length_c 12.1337(6)
_cell_volume 176.3
_refine_ls_R_factor_all 0.087
_cod_original_formula_sum 'Ca.77 Cu2 Hg.3 Nd.23 O7 Pb.7 Sr2'
_cod_database_code 1001631
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
Pb1 Pb2+ 4 l 0.065(4) 0. 0. 0.175 0 d
Hg1 Hg2+ 4 l 0.065(4) 0. 0. 0.075 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2145(3) 1. 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 0.23(1) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.77(1) 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3609(4) 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 2 g 0. 0. 0.168(2) 1. 0 d
O3 O2- 4 i 0. 0.5 0.371(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Hg2+ 2.000
Sr2+ 2.000
Nd3+ 3.000
Ca2+ 2.000
Cu3+ 2.885
O2- -2.000
|
1001632.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001632
loop_
_publ_author_name
'Martin, C'
'Hervieu, M'
'Huve, M'
'Michel, C'
'Maignan, A'
'Van Tendeloo, G'
'Raveau, B'
_publ_section_title
;
Lead-mercury-based superconductors. The 1212 cuprate Pb0.7 Hg0.3 Sr2+x
Ca0.7 Nd0.3-x Cu2 O7-d and the new oxycarbonate Pb0.7 Hg0.3 Sr4 Cu2 (C
O3) O7
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 19
_journal_page_last 26
_journal_paper_doi 10.1016/0921-4534(94)90109-0
_journal_volume 222
_journal_year 1994
_chemical_formula_structural '(Pb0.7 Hg0.3) Sr4 Cu2 (C O3) O7'
_chemical_formula_sum 'C Cu2 Hg0.3 O10 Pb0.7 Sr4'
_chemical_name_systematic
;
Lead mercury strontium copper carbonate oxide (0.7/0.3/4/2/1/7)
;
_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 3.8242(1)
_cell_length_b 3.8242(1)
_cell_length_c 16.46809(40)
_cell_volume 240.8
_refine_ls_R_factor_all 0.074
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu2 Hg0.3 O10 Pb0.7 Sr4' to 'C Cu2 Hg0.3 O10 Pb0.7 Sr4'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu2 Hg.3 O10 Pb.7 Sr4'
_cod_database_code 1001632
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
Pb1 Pb2+ 4 l 0.069(3) 0. 0. 0.175 0 d
Hg1 Hg2+ 4 l 0.069(3) 0. 0. 0.075 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1583(2) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3733(2) 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.2631(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 2 g 0. 0. 0.123(1) 1. 0 d
O3 O2- 4 i 0.5 0. 0.270(1) 1. 0 d
O4 O2- 8 s 0.153(8) 0. 0.428(1) 0.25 0 d
O5 O2- 4 m 0.332(13) 0. 0.5 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Hg2+ 2.000
Sr2+ 2.000
Cu3+ 3.000
C4+ 4.000
O2- -2.000
|
1001633.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001633
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
A new superconducting oxycarbonate Bi0.5 Hg0.5 Sr4 Cu2 (C O3) O7-d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 215
_journal_page_last 224
_journal_paper_doi 10.1016/0921-4534(94)90074-4
_journal_volume 227
_journal_year 1994
_chemical_formula_structural
;
(Hg0.5 Bi0.5) Sr4 Cu2 ((C O3)0.955 Hg0.045) O6.855
;
_chemical_formula_sum 'C0.955 Bi0.5 Cu2 Hg0.545 O9.72 Sr4'
_chemical_name_systematic
;
Mercury bismuth strontium copper carbonate oxide (0.5/0.5/4/2/1/6.86)
;
_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 3.8265(1)
_cell_length_b 3.8265(1)
_cell_length_c 16.4742(6)
_cell_volume 241.2
_refine_ls_R_factor_all 0.069
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Bi0.5 Cu2 Hg0.545 O9.72 Sr4' to 'C0.955 Bi0.5 Cu2 Hg0.545 O9.72 Sr4'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Bi.5 Cu2 Hg.545 O9.72 Sr4'
_cod_database_code 1001633
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.5 0 d
Bi1 Bi3+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1579(3) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3714(3) 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.2643(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 0.955(5) 0 d
Hg2 Hg2+ 1 b 0. 0. 0.5 0.045(5) 0 d
O1 O2- 1 c 0.5 0.5 0. 0.72(4) 0 d
O2 O2- 2 g 0. 0. 0.118(1) 1. 0 d
O3 O2- 8 s 0.151(9) 0. 0.425(1) 0.25 0 d
O4 O2- 4 m 0.675(8) 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.2721(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi3+ 3.000
Sr2+ 2.000
Cu3+ 2.515
C4+ 4.000
O2- -2.000
|
1001634.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001634
loop_
_publ_author_name
'Ledesert, M'
'Maignan, A'
'Chardon, J'
'Martin, C'
'Labbe, Ph'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
(Tl, Bi) Sr2 Ca Cu2 O7 "1212" superconducting single crystal. A
structural and magnetic study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 387
_journal_page_last 395
_journal_paper_doi 10.1016/0921-4534(94)90798-6
_journal_volume 232
_journal_year 1994
_chemical_formula_structural '(Tl0.67 Bi0.33) (Ca0.89 Tl0.11) Sr2 Cu2 O7'
_chemical_formula_sum 'Bi0.33 Ca0.89 Cu2 O7 Sr2 Tl0.78'
_chemical_name_systematic
;
Thallium bismuth calcium strontium copper oxide (0.78/0.33/0.89/2/2/7)
;
_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 3.7922(6)
_cell_length_b 3.7922(6)
_cell_length_c 12.0661(25)
_cell_volume 173.5
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Bi.33 Ca.89 Cu2 O7 Sr2 Tl.78'
_cod_database_code 1001634
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
Tl1 0.031(1) 0. 0. 0.0137(5) 0. 0.0046(2)
Bi1 0.031(1) 0. 0. 0.0137(5) 0. 0.0046(2)
Ca1 0.0083(6) 0. 0. 0.0083(6) 0. 0.0091(7)
Tl2 0.0083(6) 0. 0. 0.0083(6) 0. 0.0091(7)
Sr1 0.0101(3) 0. 0. 0.0101(3) 0. 0.0124(4)
Cu1 0.0058(3) 0. 0. 0.0058(3) 0. 0.0106(5)
O1 0.012(3) 0. 0. 0.010(3) 0. 0.014(2)
O2 0.016(13) 0. 0. 0.016(3) 0. 0.010(3)
O3 0.016(39) -0.01(1) 0. 0.016(9) 0. 0.02(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0.0575(4) 0. 0. 0.1675 0 d
Bi1 Bi3+ 4 l 0.0575(4) 0. 0. 0.0825 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.89 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.11 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2170(1) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3642(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3693(5) 1. 0 d
O2 O2- 2 g 0. 0. 0.1660(8) 1. 0 d
O3 O2- 4 j 0.411(5) 0.411(5) 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Bi3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Cu2+ 2.445
O2- -2.000
|
1001635.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001635
loop_
_publ_author_name
'Hoareau, T'
'Borel, M M'
'Leclaire, A'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Structure and antiferromagnetic properties of a mixed valent molybdeno
monophosphate of lithium
;
_journal_coden_ASTM MRBUAC
_journal_issue 4
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 523
_journal_page_last 529
_journal_paper_doi 10.1016/0025-5408(95)00023-2
_journal_volume 30
_journal_year 1995
_chemical_formula_structural 'Li (Mo2 Mo P3 O16)'
_chemical_formula_sum 'Li Mo3 O16 P3'
_chemical_name_systematic 'Lithium dimolybdo(V)molybdotriphosphate'
_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 80.03(1)
_cell_angle_beta 77.62(1)
_cell_angle_gamma 81.80(1)
_cell_formula_units_Z 2
_cell_length_a 6.374(1)
_cell_length_b 7.709(1)
_cell_length_c 12.529(1)
_cell_volume 588.7
_refine_ls_R_factor_all 0.027
_cod_database_code 1001635
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 0.20441(2) 0.21091(2) 0.53075(1) 1. 0 d
Mo2 Mo5+ 2 i 0.40945(3) 0.74102(2) 0.16096(1) 1. 0 d
Mo3 Mo6+ 2 i 0.03722(2) 0.19637(2) 0.15127(1) 1. 0 d
Li1 Li1+ 2 i 0.586(2) 0.327(3) 0.328(1) 1. 0 d
P1 P5+ 2 i 0.55902(8) 0.15595(6) 0.11041(4) 1. 0 d
P2 P5+ 2 i 0.31114(7) 0.84135(6) 0.42733(4) 1. 0 d
P3 P5+ 2 i 0.05684(8) 0.48506(6) 0.31352(4) 1. 0 d
O1 O2- 2 i 0.1981(4) 0.0453(3) 0.6355(2) 1. 0 d
O2 O2- 2 i -0.0987(3) 0.2284(3) 0.5128(2) 1. 0 d
O3 O2- 2 i 0.5244(2) 0.2478(2) 0.5000(1) 1. 0 d
O4 O2- 2 i 0.2952(3) 0.0431(2) 0.4150(2) 1. 0 d
O5 O2- 2 i 0.1342(3) 0.4158(2) 0.6163(1) 1. 0 d
O6 O2- 2 i 0.2327(2) 0.3988(2) 0.3781(1) 1. 0 d
O7 O2- 2 i 0.0623(4) 0.2886(4) 0.0190(2) 1. 0 d
O8 O2- 2 i -0.0490(2) 0.3437(2) 0.2734(1) 1. 0 d
O9 O2- 2 i 0.7154(2) 0.1913(2) 0.1819(1) 1. 0 d
O10 O2- 2 i 0.1191(3) -0.0255(2) 0.1513(2) 1. 0 d
O11 O2- 2 i 0.3347(2) 0.2344(2) 0.1655(2) 1. 0 d
O12 O2- 2 i 0.6072(3) 0.5774(3) 0.1661(2) 1. 0 d
O13 O2- 2 i 0.3728(3) 0.7471(2) 0.0057(1) 1. 0 d
O14 O2- 2 i 0.1532(3) 0.6077(2) 0.2097(1) 1. 0 d
O15 O2- 2 i 0.3816(4) 0.7895(3) 0.3130(2) 1. 0 d
O16 O2- 2 i 0.5671(3) 0.9580(2) 0.1095(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
|
1001636.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001636
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Malo, S'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
Two transition-metal-substituted superconducting mercury-based
oxycarbonates, Hg(1-x) Mx Sr4 Cu2 (C O3) O(6+d) (M=Cr and Mo)
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 1
_journal_page_last 10
_journal_paper_doi 10.1016/0921-4534(95)00131-X
_journal_volume 246
_journal_year 1995
_chemical_formula_structural '(Hg0.52 Mo0.48) Sr4 Cu2 (C O3) O6.21'
_chemical_formula_sum 'C Cu2 Hg0.52 Mo0.48 O9.21 Sr4'
_chemical_name_systematic
;
Mercury molybdenum strontium copper carbonate oxide (0.5/0.5/4/2/1/6.21)
;
_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 3.8448(1)
_cell_length_b 3.8448(1)
_cell_length_c 16.31729(70)
_cell_volume 241.2
_refine_ls_R_factor_all 0.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu2 Hg0.52 Mo0.48 O9.21 Sr4' to 'C Cu2 Hg0.52 Mo0.48 O9.21 Sr4'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu2 Hg.52 Mo.48 O9.21 Sr4'
_cod_database_code 1001636
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.52(1) 0 d
Mo1 Mo2+ 1 a 0. 0. 0. 0.48(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1573(3) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3759(3) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.2657(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 0.21(4) 0 d
O2 O2- 2 g 0. 0. 0.1183(3) 1. 0 d
O3 O2- 2 g 0. 0. 0.4238(5) 1. 0 d
O4 O2- 4 m 0.675 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.2807(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Mo2+ 2.000
Sr2+ 2.000
Cu2+ 2.210
C4+ 4.000
O2- -2.000
|
1001637.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001637
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Malo, S'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
Two transition-metal-substituted superconducting mercury-based
oxycarbonates, Hg(1-x) Mx Sr4 Cu2 (C O3) O(6+d) (M=Cr and Mo)
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 1
_journal_page_last 10
_journal_paper_doi 10.1016/0921-4534(95)00131-X
_journal_volume 246
_journal_year 1995
_chemical_formula_structural '(Hg0.46 Cr0.54) Sr4 Cu2 (C O3) O6.88'
_chemical_formula_sum 'C Cr0.54 Cu2 Hg0.46 O9.88 Sr4'
_chemical_name_systematic
;
Mercury chromium strontium copper carbonate oxide (0.46/0.54/4/2/1/6.88)
;
_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 3.8747(1)
_cell_length_b 3.8747(1)
_cell_length_c 16.15549(60)
_cell_volume 242.5
_refine_ls_R_factor_all 0.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cr0.54 Cu2 Hg0.46 O9.88 Sr4' to 'C Cr0.54 Cu2 Hg0.46 O9.88 Sr4'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cr.54 Cu2 Hg.46 O9.88 Sr4'
_cod_database_code 1001637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.46(1) 0 d
Cr1 Cr3+ 1 a 0. 0. 0. 0.54(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1579(2) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3720(2) 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.2668(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 0.88(5) 0 d
O2 O2- 2 g 0. 0. 0.1205(3) 1. 0 d
O3 O2- 2 g 0. 0. 0.425(1) 1. 0 d
O4 O2- 4 k 0.25 0.25 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.2783(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cr3+ 3.000
Sr2+ 2.000
Cu3+ 2.610
C4+ 4.000
O2- -2.000
|
1001638.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001638
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Caldes, M T'
'Pham, A Q'
'Raveau, B'
_publ_section_title
;
The Cuprate Bi~6~Ba~4~Cu~2~O~1~5: A Double Collapsed 2201-Type Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 117
_journal_page_last 126
_journal_paper_doi 10.1006/jssc.1993.1329
_journal_volume 107
_journal_year 1993
_chemical_formula_analytical 'Bi6 Ba4 Cu2 O15'
_chemical_formula_structural 'Bi9 Ba11 Cu4 O29'
_chemical_formula_sum 'Ba11 Bi9 Cu4 O29'
_chemical_name_systematic 'Bismuth Barium Copper Oxide'
_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 93.31(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.191(1)
_cell_length_b 5.555(1)
_cell_length_c 27.00099(300)
_cell_volume 1825.5
_cod_database_code 1001638
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
Bi1 Bi3+ 4 i 0.345 0. 0.877 1. 0 d
Bi2 Bi3+ 4 i 0.107 0. 0.339 1. 0 d
Bi3 Bi3+ 4 i 0.927 0. 0.801 1. 0 d
Bi4 Bi3+ 4 i 0.754 0. 0.259 1. 0 d
Bi5 Bi3+ 4 i 0.439 0. 0.57 0.5 0 d
Cu1 Cu2+ 4 i 0.439 0. 0.57 0.5 0 d
Cu2 Cu2+ 2 b 0. 0.5 0. 1. 0 d
Cu3 Cu2+ 4 i 0.797 0.5 0.466 1. 0 d
Ba1 Ba2+ 2 d 0.5 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.264 0. 0.473 1. 0 d
Ba3 Ba2+ 4 i 0.033 0. 0.941 1. 0 d
Ba4 Ba2+ 4 i 0.861 0. 0.404 1. 0 d
Ba5 Ba2+ 4 i 0.379 0. 0.14 1. 0 d
Ba6 Ba2+ 4 i 0.435 0. 0.3 1. 0 d
O1 O2- 4 i 0.345 0.5 0.877 1. 0 d
O2 O2- 4 i 0.107 0.5 0.339 1. 0 d
O3 O2- 4 i 0.927 0.5 0.801 1. 0 d
O4 O2- 4 i 0.754 0.5 0.259 1. 0 d
O5 O2- 4 i 0.439 0.5 0.57 1. 0 d
O6 O2- 2 c 0.5 0.5 0. 1. 0 d
O7 O2- 4 i 0.264 0.5 0.473 1. 0 d
O8 O2- 4 i 0.033 0.5 0.941 1. 0 d
O9 O2- 4 i 0.861 0.5 0.404 1. 0 d
O10 O2- 4 i 0.379 0.5 0.14 1. 0 d
O11 O2- 4 i 0.435 0.5 0.3 1. 0 d
O12 O2- 8 j 0.68 0.25 0.448 1. 0 d
O13 O2- 8 j 0.899 0.25 0.483 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.250
Ba2+ 2.000
O2- -2.000
|
1001639.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001639
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Maignan, A'
'Michel, C'
'Van Tendeloo, G'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new cuprate with mercury bilayers: the "2222" oxide Hg2-x Mx Ba2 Pr2
Cu2 O10-d (M=Cu,Pr)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 230
_journal_page_last 235
_journal_paper_doi 10.1006/jssc.1995.1033
_journal_volume 114
_journal_year 1995
_chemical_formula_analytical '(Hg1.5 Cu0.2 Pr0.3) Ba2 Pr2 Cu2 O10'
_chemical_formula_structural 'Hg1.88 Ba2 Pr2 Cu2 O10'
_chemical_formula_sum 'Ba2 Cu2 Hg1.88 O10 Pr2'
_chemical_name_systematic
;
Mercury barium praseodymium copper oxide (2/2/2/2/10)
;
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.9072(1)
_cell_length_b 3.9072(1)
_cell_length_c 17.21919(60)
_cell_volume 262.9
_refine_ls_R_factor_all 0.076
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_database_code 1001639
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 c 0.75 0.75 0.4377(3) 0.94(4) 0 d
Cu1 Cu3+ 2 c 0.75 0.75 0.1743(7) 1. 0 d
Ba1 Ba2+ 2 c 0.25 0.25 0.2916(3) 1. 0 d
Pr1 Pr3+ 2 c 0.25 0.25 0.0762(3) 1. 0 d
O1 O2- 2 a 0.25 0.75 0. 1. 0 d
O2 O2- 4 f 0.75 0.25 0.175(1) 1. 0 d
O3 O2- 2 c 0.75 0.75 0.312(2) 1. 0 d
O4 O2- 2 c 0.25 0.25 0.448(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 3.000
Ba2+ 2.000
Pr3+ 3.120
O2- -2.000
|
1001640.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001640
loop_
_publ_author_name
'Caignaert, V'
'Mirebeau, I'
'Bouree, F'
'Nguyen, N'
'Ducouret, A'
'Greneche, J - M'
'Raveau, B'
_publ_section_title
;
Crystal and magnetic structure of Y Ba Cu Fe O5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 24
_journal_page_last 35
_journal_paper_doi 10.1006/jssc.1995.1004
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Y Ba Cu Fe O5'
_chemical_formula_sum 'Ba Cu Fe O5 Y'
_chemical_name_systematic 'Yttrium barium copper iron(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 3.8751(1)
_cell_length_b 3.8751(1)
_cell_length_c 7.6790(2)
_cell_volume 115.3
_refine_ls_R_factor_all 0.032
_cod_database_code 1001640
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 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2854(3) 0.5 0 d
Fe1 Fe3+ 2 h 0.5 0.5 0.2525(3) 0.5 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 4 i 0.5 0. 0.3156(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001641.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001641
loop_
_publ_author_name
'Guesdon, A'
'Borel, M M'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
An aluminophosphate of molybdenum(V) with a tunnel structure: Cs9 Mo9
Al3 P11 O59
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 451
_journal_page_last 458
_journal_paper_doi 10.1006/jssc.1995.1068
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Cs9 Mo9 Al3 P11 O59'
_chemical_formula_sum 'Al3 Cs9 Mo9 O59 P11'
_chemical_name_systematic
;
Nonacaesium tecto-trialumononamolybdo(V)undecaphosphate(V)
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 16.989(3)
_cell_length_b 16.989(3)
_cell_length_c 11.866(3)
_cell_volume 2966.0
_exptl_crystal_density_meas 3.88
_refine_ls_R_factor_all 0.034
_cod_database_code 1001641
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 12 i 0.14693(3) 0.52752(3) 0.45383(5) 1. 0 d
Cs2 Cs1+ 12 i 0.02678(5) 0.19754(6) 0.2644(2) 0.5 0 d
Mo1 Mo5+ 6 h 0.27147(5) 0.44017(5) 0.25 1. 0 d
Mo2 Mo5+ 12 i 0.27908(3) 0.23409(3) 0.36040(5) 1. 0 d
P1 P5+ 6 h 0.4469(1) 0.4138(2) 0.25 1. 0 d
P2 P5+ 12 i 0.3778(1) 0.1280(1) 0.4817(1) 1. 0 d
P3 P5+ 4 f 0.6667 0.3333 0.7138(5) 0.5 0 d
P4 P5+ 4 f 0.3333 0.6667 0.7057(6) 0.5 0 d
Al1 Al3+ 6 h 0.4873(2) 0.1551(2) 0.25 1. 0 d
O1 O2- 6 h 0.1607(4) 0.4063(5) 0.25 1. 0 d
O2 O2- 6 h 0.3169(5) 0.5747(5) 0.25 1. 0 d
O3 O2- 6 h 0.2534(4) 0.3114(4) 0.25 1. 0 d
O4 O2- 12 i 0.2857(3) 0.4460(3) 0.4189(4) 1. 0 d
O5 O2- 6 h 0.4124(4) 0.4822(4) 0.25 1. 0 d
O6 O2- 12 i 0.1699(4) 0.1494(3) 0.3759(5) 1. 0 d
O7 O2- 12 i 0.2713(3) 0.3025(3) 0.5014(5) 1. 0 d
O8 O2- 12 i 0.3402(3) 0.1924(3) 0.4757(4) 1. 0 d
O9 O2- 6 h 0.3193(5) 0.1793(4) 0.25 1. 0 d
O10 O2- 12 i 0.4130(3) 0.3543(3) 0.3554(4) 1. 0 d
O11 O2- 6 h 0.5509(4) 0.4687(5) 0.25 1. 0 d
O12 O2- 12 i 0.4308(3) 0.1318(3) 0.3777(4) 1. 0 d
O13 O2- 4 f 0.6667 0.3333 0.588(2) 0.5 0 d
O14 O2- 6 h 0.3055(5) 0.5722(5) 0.75 1. 0 d
O15 O2- 4 f 0.3333 0.6667 0.579(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Mo5+ 5.000
P5+ 5.000
Al3+ 3.000
O2- -2.000
|
1001642.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001642
loop_
_publ_author_name
'Guesdon, A'
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A molybdenum(V) diphosphate with a tunnel structure: $-beta-K2 Mo2 O4
P2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 481
_journal_page_last 485
_journal_paper_doi 10.1006/jssc.1995.1072
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'K2 Mo2 O4 (P2 O7)'
_chemical_formula_sum 'K2 Mo2 O11 P2'
_chemical_name_systematic
;
Dipotassium dimolybdenum tetraoxide diphosphate - $-beta
;
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.314(1)
_cell_length_b 8.8679(9)
_cell_length_c 10.954(2)
_cell_volume 904.8
_refine_ls_R_factor_all 0.035
_cod_database_code 1001642
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 d 0.2954(2) -0.0097(3) 0.4123(2) 1. 0 d
Mo1 Mo5+ 8 d 0.07834(7) 0.23067(7) 0.15380(6) 1. 0 d
P1 P5+ 8 d 0.4302(2) 0.3233(2) 0.1273(2) 1. 0 d
O1 O2- 8 d 0.0804(7) 0.4210(6) 0.1377(5) 1. 0 d
O2 O2- 8 d 0.1262(6) 0.2022(7) 0.3234(5) 1. 0 d
O3 O2- 8 d 0.0494(6) 0.2005(8) -0.0345(5) 1. 0 d
O4 O2- 8 d 0.3005(6) 0.2246(8) 0.1027(5) 1. 0 d
O5 O2- 8 d 0.1080(6) -0.0144(7) 0.1443(7) 1. 0 d
O6 O2- 4 c 0.5 0.259(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001643.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001643
loop_
_publ_author_name
'Leclaire, A'
'Hoareau, T'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A sodium Mo(V) monophosphate with a tunnel structure: Na3 (Mo O)4 (P
O4)5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 543
_journal_page_last 549
_journal_paper_doi 10.1006/jssc.1995.1083
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'Na3 (Mo4 P5 O24)'
_chemical_formula_sum 'Mo4 Na3 O24 P5'
_chemical_name_systematic 'Trisodium tetramolybdo(V)pentaphosphate(V)'
_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 126.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.78899(100)
_cell_length_b 8.500(1)
_cell_length_c 16.36099(100)
_cell_volume 1880.7
_refine_ls_R_factor_all 0.02
_cod_database_code 1001643
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 Mo5+ 8 f 0.13119(1) 0.05912(1) 0.98397(1) 1. 0 d
Mo2 Mo5+ 8 f 0.09579(1) 0.43449(2) 0.18077(1) 1. 0 d
P1 P5+ 8 f 0.54982(2) 0.25494(5) 0.04157(2) 1. 0 d
P2 P5+ 8 f 0.36614(2) 0.07679(5) 0.10400(2) 1. 0 d
P3 P5+ 4 e 0. 0.14788(6) 0.25 1. 0 d
Na1 Na1+ 8 f 0.35650(8) 0.3447(2) 0.23134(8) 1. 0 d
Na2 Na1+ 8 f 0.2308(2) 0.2242(3) 0.4257(3) 0.5 0 d
O1 O2- 8 f 0.1795(1) 0.1308(2) 0.0984(1) 1. 0 d
O2 O2- 8 f 0.14381(9) 0.2459(2) 0.91727(9) 1. 0 d
O3 O2- 8 f 0.11417(7) 0.8355(2) 0.01562(8) 1. 0 d
O4 O2- 8 f 0.98761(7) 0.1188(2) 0.91997(8) 1. 0 d
O5 O2- 8 f 0.26786(7) -0.0080(2) 0.02360(9) 1. 0 d
O6 O2- 8 f 0.07523(9) -0.0426(2) 0.83912(8) 1. 0 d
O7 O2- 8 f 0.21406(8) 0.3844(2) 0.2363(1) 1. 0 d
O8 O2- 8 f 0.03872(8) 0.3285(2) 0.04909(8) 1. 0 d
O9 O2- 8 f 0.0604(1) 0.2482(2) 0.2279(1) 1. 0 d
O10 O2- 8 f 0.11531(8) 0.5700(2) 0.29214(8) 1. 0 d
O11 O2- 8 f 0.11499(8) 0.6401(2) 0.12883(8) 1. 0 d
O12 O2- 8 f 0.94694(8) 0.5027(2) 0.10368(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001644.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001644
loop_
_publ_author_name
'Hoareau, T'
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A Mo(V) monophosphate with a tunnel structure: K3 (Mo O)4 (P O4)5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 65
_journal_paper_doi 10.1006/jssc.1995.1009
_journal_volume 114
_journal_year 1995
_chemical_formula_structural 'K3 (Mo4 P5 O24)'
_chemical_formula_sum 'K3 Mo4 O24 P5'
_chemical_name_systematic
;
Tripotassium tetramolybdo(V)pentaphosphate(V)
;
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.676(2)
_cell_length_b 14.366(2)
_cell_length_c 28.39099(500)
_cell_volume 3946.5
_refine_ls_R_factor_all 0.027
_cod_database_code 1001644
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 8 c 0.08166(5) 0.07282(3) 0.13996(2) 1. 0 d
Mo2 Mo5+ 8 c 0.42492(5) 0.39753(3) 0.35521(2) 1. 0 d
Mo3 Mo5+ 8 c 0.15227(5) 0.18304(3) 0.45592(2) 1. 0 d
Mo4 Mo5+ 8 c 0.49008(5) 0.22201(3) 0.20472(2) 1. 0 d
P1 P5+ 8 c 0.0978(1) 0.38266(9) 0.38551(5) 1. 0 d
P2 P5+ 8 c 0.4091(1) 0.09741(9) 0.10587(4) 1. 0 d
P3 P5+ 8 c 0.6632(1) 0.28253(9) 0.30368(4) 1. 0 d
P4 P5+ 8 c 0.4813(1) 0.24566(9) 0.44649(4) 1. 0 d
P5 P5+ 8 c 0.2861(1) 0.17366(9) 0.34431(5) 1. 0 d
K1 K1+ 8 c 0.1457(2) 0.46816(9) 0.26185(5) 1. 0 d
K2 K1+ 8 c 0.2861(2) 0.3334(1) 0.08124(6) 1. 0 d
K3 K1+ 8 c 0.2373(2) 0.4115(1) 0.49747(6) 1. 0 d
O1 O2- 8 c 0.1371(5) 0.0098(3) 0.1856(2) 1. 0 d
O2 O2- 8 c 0.0077(4) -0.0384(3) 0.1032(1) 1. 0 d
O3 O2- 8 c 0.2570(4) 0.0661(3) 0.0997(1) 1. 0 d
O4 O2- 8 c 0.8898(4) 0.0943(3) 0.1645(1) 1. 0 d
O5 O2- 8 c 0.1438(5) 0.1921(3) 0.1701(2) 1. 0 d
O6 O2- 8 c 0.0109(5) 0.1590(3) 0.0821(1) 1. 0 d
O7 O2- 8 c 0.3879(5) 0.4412(3) 0.3022(2) 1. 0 d
O8 O2- 8 c 0.2443(4) 0.4250(3) 0.3874(2) 1. 0 d
O9 O2- 8 c 0.6232(4) 0.3650(3) 0.3358(2) 1. 0 d
O10 O2- 8 c 0.5019(5) 0.5137(3) 0.3826(2) 1. 0 d
O11 O2- 8 c 0.3590(5) 0.2673(3) 0.3433(2) 1. 0 d
O12 O2- 8 c 0.4968(5) 0.3374(3) 0.4198(1) 1. 0 d
O13 O2- 8 c 0.1932(5) 0.0852(3) 0.4847(2) 1. 0 d
O14 O2- 8 c 0.3371(4) 0.2434(3) 0.4697(2) 1. 0 d
O15 O2- 8 c 0.2136(4) 0.1566(3) 0.3916(1) 1. 0 d
O16 O2- 8 c -0.0450(4) 0.1391(3) 0.4418(1) 1. 0 d
O17 O2- 8 c 0.0909(4) 0.2533(3) 0.5136(1) 1. 0 d
O18 O2- 8 c 0.0822(5) 0.3135(3) 0.4260(1) 1. 0 d
O19 O2- 8 c 0.4338(5) 0.1308(3) 0.2347(2) 1. 0 d
O20 O2- 8 c 0.4192(5) 0.1758(3) 0.1419(2) 1. 0 d
O21 O2- 8 c 0.6789(4) 0.1668(3) 0.1948(1) 1. 0 d
O22 O2- 8 c 0.3143(4) 0.2975(3) 0.2099(1) 1. 0 d
O23 O2- 8 c 0.5726(5) 0.2910(3) 0.2597(1) 1. 0 d
O24 O2- 8 c 0.5665(5) 0.3403(3) 0.1624(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001645.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001645
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Genouel, R'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The layered manganocuprate Eu3 Ba2 Mn2 Cu2 O12 : an intergrowth between
the "123" and "0201" structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 6
_journal_paper_doi 10.1006/jssc.1995.1094
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Eu3 Ba2 Mn2 Cu2 O12'
_chemical_formula_sum 'Ba2 Cu2 Eu3 Mn2 O12'
_chemical_name_systematic
;
Trieuropium dibarium manganese(III) manganese(IV) dicopper oxide
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8826(1)
_cell_length_b 3.8826(1)
_cell_length_c 35.26599(100)
_cell_volume 531.6
_refine_ls_R_factor_all 0.063
_cod_database_code 1001645
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
Eu1 Eu3+ 2 b 0. 0. 0.5 1. 0 d
Eu2 Eu3+ 4 e 0. 0. 0.7127(1) 1. 0 d
Ba1 Ba2+ 4 e 0. 0. 0.6049(1) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.0470(2) 1. 0 d
Mn1 Mn4+ 4 e 0. 0. 0.1664(2) 1. 0 d
O1 O2- 8 g 0.5 0. 0.0409(5) 1. 0 d
O2 O2- 4 e 0. 0. 0.1144(7) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1732(5) 1. 0 d
O4 O2- 4 e 0. 0. 0.220(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Eu3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Mn4+ 3.500
O2- -2.000
|
1001646.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001646
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
The original structure of Zn3 V4 (P O4)6 involving bioctahedral V2 O10
units and Zn O5 trigonal bipyramids
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 140
_journal_page_last 145
_journal_paper_doi 10.1006/jssc.1995.1112
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Zn3 V4 (P O4)6'
_chemical_formula_sum 'O24 P6 V4 Zn3'
_chemical_name_systematic
;
Trizinc tetravanadium(III) hexakis(phosphate(V))
;
_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 105.32(1)
_cell_angle_beta 108.66(1)
_cell_angle_gamma 101.23(2)
_cell_formula_units_Z 1
_cell_length_a 6.349(2)
_cell_length_b 7.869(1)
_cell_length_c 9.324(2)
_cell_volume 405.3
_refine_ls_R_factor_all 0.036
_cod_database_code 1001646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 2 i 0.2855(1) 0.81462(8) 0.29056(7) 1. 0 d
V1 V3+ 2 i 0.3890(1) 0.4610(1) 0.11579(9) 1. 0 d
V2 V3+ 2 i 0.9548(1) 0.2846(1) 0.47813(9) 1. 0 d
P1 P5+ 2 i 0.9128(2) 0.4095(2) 0.1663(1) 1. 0 d
P2 P5+ 2 i 0.3954(2) 0.2312(2) 0.3683(1) 1. 0 d
P3 P5+ 2 i 0.2262(2) 0.1423(2) 0.7688(1) 1. 0 d
O1 O2- 2 i 0.6909(6) 0.4581(4) 0.0820(4) 1. 0 d
O2 O2- 2 i 0.5439(6) 0.7372(5) 0.2272(4) 1. 0 d
O3 O2- 2 i 0.1238(6) 0.5404(5) 0.1624(4) 1. 0 d
O4 O2- 2 i 0.4514(7) 0.3686(5) 0.2877(5) 1. 0 d
O5 O2- 2 i 0.2257(6) 0.1962(5) -0.0583(4) 1. 0 d
O6 O2- 2 i 0.0159(6) 0.1811(5) 0.6579(4) 1. 0 d
O7 O2- 2 i 0.2464(6) 0.2786(5) 0.4623(5) 1. 0 d
O8 O2- 2 i 0.9376(6) 0.4566(4) 0.3455(4) 1. 0 d
O9 O2- 2 i 0.6297(6) 0.2320(5) 0.4924(4) 1. 0 d
O10 O2- 2 i 0.7868(6) 0.0575(5) 0.2924(4) 1. 0 d
O11 O2- 2 i 0.8948(6) 0.2127(5) 0.0857(5) 1. 0 d
O12 O2- 2 i 0.2707(7) 0.0371(5) 0.2336(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001647.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001647
loop_
_publ_author_name
'Genouel, R'
'Michel, C'
'Nguyen, N'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Ordered substitution of iron for copper in the tetragonal perovskite
La6.4 Sr1.6 Cu8 O20
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 469
_journal_page_last 475
_journal_paper_doi 10.1006/jssc.1995.1161
_journal_volume 115
_journal_year 1995
_chemical_formula_structural '(La4.4 Sr3.6) Cu6 Fe2 O20'
_chemical_formula_sum 'Cu6 Fe2 La4.4 O20 Sr3.6'
_chemical_name_systematic
;
Lanthanum strontium copper iron oxide (4.4/3.6/6/2/20)
;
_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 10.7807(4)
_cell_length_b 10.7807(4)
_cell_length_c 3.8987(3)
_cell_volume 453.1
_refine_ls_R_factor_all 0.05
_cod_database_code 1001647
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 0.2567(2) 0.4723(1) 0.5 0.55 0 d
Sr1 Sr2+ 8 j 0.2567(2) 0.4723(1) 0.5 0.45 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 d 0.5 0. 0. 1. 0 d
Cu3 Cu2+ 4 g 0.2244(3) 0.7244(3) 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 0.211(1) 0.711(1) 0.5 1. 0 d
O4 O2- 4 g 0.383(2) 0.883(2) 0. 1. 0 d
O5 O2- 8 i 0.153(1) 0.094(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Fe3+ 3.000
Cu2+ 2.267
O2- -2.000
|
1001648.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001648.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001648
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Ducouret, A'
'Caignaert, V'
'Greneche, J M'
'Raveau, B'
_publ_section_title
;
Magnetic behaviour of the "112" type substituted cuprate Y Ba Co Cu1-x
Fex O5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 514
_journal_page_last 520
_journal_paper_doi 10.1006/jssc.1995.1167
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Y Ba Co Cu0.5 Fe0.5 O5'
_chemical_formula_sum 'Ba Co Cu0.5 Fe0.5 O5 Y'
_chemical_name_systematic
;
Yttrium barium cobalt copper iron oxide (1/1/1/0.5/0.5/5)
;
_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 3.8785(2)
_cell_length_b 3.8785(2)
_cell_length_c 7.5441(4)
_cell_volume 113.5
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'Ba Co Cu.5 Fe.5 O5 Y'
_cod_database_code 1001648
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 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Co1 Co2+ 2 h 0.5 0.5 0.2652(4) 0.5 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2652(4) 0.25 0 d
Fe1 Fe3+ 2 h 0.5 0.5 0.2652(4) 0.25 0 d
O1 O2- 4 i 0.5 0. 0.3123(3) 1. 0 d
O2 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Co2+ 2.500
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001649.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001649
loop_
_publ_author_name
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A V(III) phosphate built up from bioctahedral V2 O10 units: Ag V2 (P
O4) P2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 521
_journal_page_last 524
_journal_paper_doi 10.1006/jssc.1995.1168
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Ag (V2 (P O4) (P2 O7))'
_chemical_formula_sum 'Ag O11 P3 V2'
_chemical_name_systematic
;
Silver divanadium(III) phosphate(V) diphosphate(V)
;
_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 114.39(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.546(1)
_cell_length_b 8.548(1)
_cell_length_c 8.779(1)
_cell_volume 789.1
_refine_ls_R_factor_all 0.022
_cod_database_code 1001649
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
Ag1 Ag1+ 8 f 0.24953(4) 0.23351(5) 0.00917(4) 0.5 0 d
V1 V3+ 8 f 0.37502(1) 0.26201(2) 0.45937(2) 1. 0 d
P1 P5+ 4 e 0.5 0.45819(5) 0.25 1. 0 d
P2 P5+ 8 f 0.11174(2) 0.43723(3) 0.21437(3) 1. 0 d
O1 O2- 8 f 0.39983(7) 0.3524(1) 0.2726(1) 1. 0 d
O2 O2- 8 f 0.42887(9) 0.4448(1) 0.5941(1) 1. 0 d
O3 O2- 8 f 0.55375(8) 0.1706(1) 0.5652(1) 1. 0 d
O4 O2- 8 f 0.31348(7) 0.0714(1) 0.3104(1) 1. 0 d
O5 O2- 8 f 0.18852(7) 0.3434(1) 0.3751(1) 1. 0 d
O6 O2- 4 e 0. 0.5151(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001650.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001650.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001650
loop_
_publ_author_name
'Hervieu, M'
'Van Tendeloo, G'
'Michel, C'
'Martin, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
Synthesis and characterization of mercury-based "1222" cuprates (Hg1-x
Mx) (Sr,Ba)2 Pr2 Cu2 O9-d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 525
_journal_page_last 531
_journal_paper_doi 10.1006/jssc.1995.1169
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Hg0.3 Tl0.7 Sr2 Pr2 Cu2 O9'
_chemical_formula_sum 'Cu2 Hg0.3 O9 Pr2 Sr2 Tl0.7'
_chemical_name_systematic
;
Mercury thallium(III) strontium praseodymium copper oxide
(0.3/0.7/2/2/2/9)
;
_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 3.8642(1)
_cell_length_b 3.8642(1)
_cell_length_c 29.56799(100)
_cell_volume 441.5
_refine_ls_R_factor_all 0.09
_cod_original_formula_sum 'Cu2 Hg.3 O9 Pr2 Sr2 Tl.7'
_cod_database_code 1001650
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
Hg1 Hg2+ 2 a 0. 0. 0. 0.3 0 d
Tl1 Tl3+ 2 a 0. 0. 0. 0.7 0 d
Sr1 Sr2+ 4 e 0. 0. 0.5847(2) 1. 0 d
Pr1 Pr3+ 4 e 0. 0. 0.7055(1) 1. 0 d
Cu1 Cu3+ 4 e 0. 0. 0.1480(4) 1. 0 d
O1 O2- 4 e 0. 0. 0.068(1) 1. 0 d
O2 O2- 8 g 0. 0.5 0.1482(9) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
O4 O2- 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Tl3+ 3.000
Sr2+ 2.000
Pr3+ 3.000
Cu3+ 2.650
O2- -2.000
|
1001651.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001651.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001651
loop_
_publ_author_name
'Kahn-Harari, A'
'Mazerolles, L'
'Michel, D'
'Robert, F'
_publ_section_title 'Structural description of La3 Nb O7'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 103
_journal_page_last 106
_journal_paper_doi 10.1006/jssc.1995.1189
_journal_volume 116
_journal_year 1995
_chemical_formula_structural 'La3 (Nb O5) O2'
_chemical_formula_sum 'La3 Nb O7'
_chemical_name_systematic 'Trilanthanum catena-pentaoxoniobate dioxide'
_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 7.747(1)
_cell_length_b 11.149(1)
_cell_length_c 7.611(1)
_cell_volume 657.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1001651
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
La1 La3+ 8 d 0.2506(1) 0.4759 0.4494 1. 0 d
La2 La3+ 4 c 0.0016(5) 0.25 0.7668(1) 1. 0 d
Nb1 Nb5+ 4 c 0.9889(7) 0.25 0.2516(1) 1. 0 d
O1 O2- 8 d 0.9600(8) 0.3768(7) 0.4233(8) 1. 0 d
O2 O2- 4 c 0.2487(14) 0.25 0.3186(9) 1. 0 d
O3 O2- 8 d 0.2491(12) 0.3811(4) 0.7242(6) 1. 0 d
O4 O2- 8 d 0.9637(11) 0.8736(8) 0.9392(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Nb5+ 5.000
O2- -2.000
|
1001652.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001652.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001652
loop_
_publ_author_name
'Maignan, A'
'Martin, C'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new "1201" mercury-based cuprate with Hg Ce mixed layers: the oxide
Hg0.4 Ce0.5 Cu0.1 Sr2-x Lax Cu O4+d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 347
_journal_page_last 354
_journal_paper_doi 10.1006/jssc.1995.1225
_journal_volume 116
_journal_year 1995
_chemical_formula_structural '(Hg0.4 Cu0.1) Ce0.5 (La0.6 Sr1.4) Cu O5'
_chemical_formula_sum 'Ce0.5 Cu1.1 Hg0.4 La0.6 O5 Sr1.4'
_chemical_name_systematic
;
Mercury cerium strontium lanthanum copper oxide (0.4/0.5/1.4/1.6/1.1/5)
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-A 2 2'
_symmetry_space_group_name_H-M 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.7352(2)
_cell_length_b 7.5749(3)
_cell_length_c 17.9657(7)
_cell_volume 508.3
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'Ce.5 Cu1.1 Hg.4 La.6 O5 Sr1.4'
_cod_database_code 1001652
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
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
-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
Hg1 Hg2+ 2 a 0. 0. 0. 0.8 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 0.2 0 d
Ce1 Ce4+ 2 b 0. 0.5 0. 1. 0 d
La1 La3+ 8 q 0.5 0.25 0.1477(1) 0.3 0 d
Sr1 Sr2+ 8 q 0.5 0.25 0.1477(1) 0.7 0 d
Cu2 Cu2+ 4 i 0. 0. 0.25 1. 0 d
O1 O2- 4 i 0. 0. 0.1124(8) 1. 0 d
O2 O2- 4 i 0. 0. 0.6124(8) 1. 0 d
O3 O2- 4 j 0.5 0. 0.25 1. 0 d
O4 O2- 4 e 0. 0.25 0.25 1. 0 d
O5 O2- 4 h 0.5 0.340(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu2+ 2.363
Ce4+ 4.000
La3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1001653.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001653
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A Mo(IV) monophosphate, Ba Mo (P O4)2, with the yavapaiite layer
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 364
_journal_page_last 368
_journal_paper_doi 10.1006/jssc.1995.1227
_journal_volume 116
_journal_year 1995
_chemical_formula_structural 'Ba Mo (P O4)2'
_chemical_formula_sum 'Ba Mo O8 P2'
_chemical_name_systematic 'Barium phyllo-bis(phosphato)molybdate'
_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 94.778(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.211(1)
_cell_length_b 5.2757(6)
_cell_length_c 7.816(2)
_cell_volume 337.4
_refine_ls_R_factor_all 0.03
_cod_database_code 1001653
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Mo1 Mo4+ 2 c 0. 0. 0.5 1. 0 d
P1 P5+ 4 i 0.1294(2) 0.5 0.2899(2) 1. 0 d
O1 O2- 8 j 0.0242(4) 0.2610(6) 0.3123(4) 1. 0 d
O2 O2- 4 i 0.2652(5) 0.5 0.4392(6) 1. 0 d
O3 O2- 4 i 0.1862(6) 0.5 0.1122(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo4+ 4.000
P5+ 5.000
O2- -2.000
|
1001654.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001654
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Michel, C'
'Caldes, M'
'Raveau, B'
_publ_section_title
;
Double cationic ordering in the "1201" substituted type cuprate Hg Bi
Sr7 Cu2 Sb O15
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 53
_journal_page_last 60
_journal_paper_doi 10.1006/jssc.1995.1181
_journal_volume 116
_journal_year 1995
_chemical_formula_structural 'Hg Bi Sr7 Cu2 Sb O15'
_chemical_formula_sum 'Bi Cu2 Hg O15 Sb Sr7'
_chemical_name_systematic
;
Mercury bismuth(V) heptastrontium dicopper antimony(V) oxide
;
_space_group_IT_number 51
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 51
_symmetry_space_group_name_Hall '-P 2 2a'
_symmetry_space_group_name_H-M 'P m a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.6799(5)
_cell_length_b 11.5549(7)
_cell_length_c 8.8795(4)
_cell_volume 788.0
_refine_ls_R_factor_all 0.065
_cod_database_code 1001654
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 e 0.25 0.163(3) 0. 1. 0 d
Bi1 Bi5+ 2 e 0.25 0.5 0. 0.5 0 d
Hg1 Hg2+ 2 e 0.25 0.5 0. 0.5 0 d
Bi2 Bi5+ 2 e 0.75 0.170(1) 0. 0.5 0 d
Hg2 Hg2+ 2 e 0.75 0.170(1) 0. 0.5 0 d
Sr2 Sr2+ 4 g 0. 0. 0.2903(4) 1. 0 d
Sr3 Sr2+ 8 l 0. 0.343(1) 0.2903(4) 1. 0 d
Sb1 Sb5+ 2 f 0.25 0.182(2) 0.5 1. 0 d
Cu1 Cu2+ 2 f 0.25 0.5 0.5 1. 0 d
Cu2 Cu2+ 2 f 0.75 0.167(4) 0.5 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 i 0. 0.334(3) 0. 1. 0 d
O3 O2- 4 k 0.75 0.164(4) 0.232(2) 1. 0 d
O4 O2- 4 k 0.25 0.105(4) 0.294(1) 1. 0 d
O5 O2- 4 k 0.25 0.5 0.232(2) 1. 0 d
O6 O2- 2 f 0.25 0. 0.5 1. 0 d
O7 O2- 4 j 0. 0.167(3) 0.5 1. 0 d
O8 O2- 2 d 0. 0.5 0.5 1. 0 d
O9 O2- 2 f 0.25 0.340(4) 0.5 1. 0 d
O10 O2- 2 f 0.75 0.333(4) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi5+ 5.000
Hg2+ 2.000
Sb5+ 5.000
Cu2+ 2.000
O2- -2.000
|
1001655.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001655
loop_
_publ_author_name
'Hoareau, T'
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A mixed valent molybdenum monophosphate with a layer structure: Cs Mo2
O3 (P O4)2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 87
_journal_page_last 91
_journal_paper_doi 10.1006/jssc.1995.1186
_journal_volume 116
_journal_year 1995
_chemical_formula_structural 'Cs (Mo2 O3 (P O4)2)'
_chemical_formula_sum 'Cs Mo2 O11 P2'
_chemical_name_systematic
;
Caesium phyllo-bis(phosphato)trioxodimolybdate
;
_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 104.27(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.047(2)
_cell_length_b 8.655(1)
_cell_length_c 11.597(2)
_cell_volume 977.3
_refine_ls_R_factor_all 0.037
_cod_database_code 1001655
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
Cs1 Cs1+ 4 e 0.09345(8) 0.2362(1) 0.07226(7) 1. 0 d
Mo1 Mo5+ 4 e 0.38233(8) 0.2557(1) 0.38781(8) 1. 0 d
Mo2 Mo6+ 4 e 0.80420(9) 0.2240(1) 0.27332(9) 1. 0 d
P1 P5+ 4 e 0.4752(3) 0.0810(4) 0.1646(3) 1. 0 d
P2 P5+ 4 e 0.7077(3) 0.0863(4) 0.5121(3) 1. 0 d
O1 O2- 4 e 0.2360(9) 0.346(1) 0.3225(8) 1. 0 d
O2 O2- 4 e 0.3880(9) 0.120(1) 0.2509(8) 1. 0 d
O3 O2- 4 e 0.5043(9) 0.405(1) 0.3313(9) 1. 0 d
O4 O2- 4 e 0.2861(8) 0.083(1) 0.4504(8) 1. 0 d
O5 O2- 4 e 0.397(1) 0.369(1) 0.5435(9) 1. 0 d
O6 O2- 4 e 0.5659(9) 0.150(1) 0.4741(8) 1. 0 d
O7 O2- 4 e 0.953(1) 0.134(1) 0.2752(9) 1. 0 d
O8 O2- 4 e 0.846(1) 0.387(1) 0.358(1) 1. 0 d
O9 O2- 4 e 0.6157(9) 0.158(1) 0.2001(8) 1. 0 d
O10 O2- 4 e 0.7966(9) 0.318(1) 0.1161(9) 1. 0 d
O11 O2- 4 e 0.7847(9) 0.094(1) 0.4120(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
O2- -2.000
|
1001656.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001656.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001656
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M - M'
'Raveau, B'
_publ_section_title 'Ca V2 O (P O4)2, isotypic with the Cd phase'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 796
_journal_page_last 798
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Ca V2 O (P O4)2'
_chemical_formula_sum 'Ca O9 P2 V2'
_chemical_name_systematic 'Calcium divanadium(III) oxide diphosphate'
_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 14.192(1)
_cell_length_b 6.424(1)
_cell_length_c 7.317(1)
_cell_volume 667.1
_refine_ls_R_factor_all 0.03
_cod_database_code 1001656
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
Ca1 Ca2+ 4 c 0.21979(7) 0.25 0.1149(2) 1. 0 d
V1 V3+ 4 c 0.37954(5) 0.75 0.1489(1) 1. 0 d
V2 V3+ 4 a 0. 0.5 0. 1. 0 d
P1 P5+ 4 c 0.18974(8) 0.75 0.1134(2) 1. 0 d
P2 P5+ 4 c 0.43270(8) 0.25 0.1366(2) 1. 0 d
O1 O2- 8 d 0.3662(2) 0.4378(4) 0.1278(4) 1. 0 d
O2 O2- 4 c 0.2632(3) 0.75 -0.0424(6) 1. 0 d
O3 O2- 4 c 0.4929(3) 0.75 0.0081(7) 1. 0 d
O4 O2- 4 c 0.2514(3) 0.75 0.2875(5) 1. 0 d
O5 O2- 4 c 0.4442(2) 0.75 0.3759(5) 1. 0 d
O6 O2- 4 c -0.0186(3) 0.25 0.1750(5) 1. 0 d
O7 O2- 8 d 0.1283(2) 0.5533(4) 0.1084(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001657.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001657
loop_
_publ_author_name
'Labbe, Ph'
'Ledesert, M'
'Maignan, A'
'Martin, C'
'Leligny, H'
'Raveau, B'
_publ_section_title
;
Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1-
x Cu2 O7-d
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 18
_journal_page_last 22
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Tl (Ca0.78 Tl0.22) (Ba0.52 Sr0.48)2 Cu2 O7'
_chemical_formula_sum 'Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22'
_chemical_name_systematic
;
Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)
;
_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 3.8271(7)
_cell_length_b 3.8271(7)
_cell_length_c 12.385(3)
_cell_volume 181.4
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Ba1.04 Ca.78 Cu2 O7 Sr.96 Tl1.22'
_cod_database_code 1001657
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+ 4 l 0.0859(6) 0. 0. 0.25 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.78(1) 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.22(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.21450(9) 0.52(2) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.21450(9) 0.48(2) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3685(1) 1. 0 d
O1 O2- 4 i 0.5 0. 0.3755(6) 1. 0 d
O2 O2- 2 g 0. 0. 0.1629(9) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.390
O2- -2.000
|
1001658.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001658
loop_
_publ_author_name
'Labbe, Ph'
'Ledesert, M'
'Maignan, A'
'Martin, C'
'Leligny, H'
'Raveau, B'
_publ_section_title
;
Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1-
x Cu2 O7-d
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 18
_journal_page_last 22
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Tl (Ca0.78 Tl0.22) (Ba0.52 Sr0.48)2 Cu2 O7'
_chemical_formula_sum 'Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22'
_chemical_name_systematic
;
Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)
;
_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 3.8356(7)
_cell_length_b 3.8356(7)
_cell_length_c 12.390(3)
_cell_volume 182.3
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'Ba1.04 Ca.78 Cu2 O7 Sr.96 Tl1.22'
_cod_database_code 1001658
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+ 4 l 0.0949(5) 0. 0. 0.25 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.78(1) 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.22(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.21615(9) 0.52(2) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.21615(9) 0.48(2) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3698(1) 1. 0 d
O1 O2- 4 i 0.5 0. 0.3744(6) 1. 0 d
O2 O2- 2 g 0. 0. 0.1621(8) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.390
O2- -2.000
|
1001659.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001659
loop_
_publ_author_name
'Labbe, Ph'
'Ledesert, M'
'Maignan, A'
'Martin, C'
'Leligny, H'
'Raveau, B'
_publ_section_title
;
Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1-
x Cu2 O7-d
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 18
_journal_page_last 22
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Tl (Ca0.78 Tl0.22) (Ba0.52 Sr0.48)2 Cu2 O7'
_chemical_formula_sum 'Ba1.04 Ca0.78 Cu2 O7 Sr0.96 Tl1.22'
_chemical_name_systematic
;
Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)
;
_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 3.8234(9)
_cell_length_b 3.8234(9)
_cell_length_c 12.384(4)
_cell_volume 181.0
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ba1.04 Ca.78 Cu2 O7 Sr.96 Tl1.22'
_cod_database_code 1001659
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+ 4 l 0.0862(6) 0. 0. 0.25 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.78(1) 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.22(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2128(1) 0.52(2) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2128(1) 0.48(2) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3675(2) 1. 0 d
O1 O2- 4 i 0.5 0. 0.3749(8) 1. 0 d
O2 O2- 2 g 0. 0. 0.164(1) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.390
O2- -2.000
|
1001660.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-11-14 04:19:24 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001660
loop_
_publ_author_name
'Baldinozzi, G.'
'Sciau, Ph.'
'Pinot, M.'
'Grebille, D.'
_publ_section_title
;
Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6
;
_journal_coden_ASTM ASBSDK
_journal_issue 5
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 668
_journal_page_last 673
_journal_paper_doi 10.1107/S0108768194014047
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Pb2 Mg (W O6)'
_chemical_formula_sum 'Mg O6 Pb2 W'
_chemical_name_systematic 'Dilead magnesium tungstate - I'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.0058(4)
_cell_length_b 8.0058(4)
_cell_length_c 8.0058(4)
_cell_volume 513.1
_refine_ls_R_factor_all 0.029
_cod_database_code 1001660
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 96 k 0.2729(7) 0.2729(7) 0.25 0.0833 0 d
Mg1 Mg2+ 4 b 0.5 0.5 0.5 1. 0 d
W1 W6+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 192 l 0.2398(1) 0.0229(7) 0.004(5) 0.125 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mg2+ 2.000
W6+ 6.000
O2- -2.000
|
1001661.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001661
loop_
_publ_author_name
'Baldinozzi, G'
'Sciau, Ph'
'Pinot, M'
'Grebille, D'
_publ_section_title
;
Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 668
_journal_page_last 673
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Pb2 Mg (W O6)'
_chemical_formula_sum 'Mg O6 Pb2 W'
_chemical_name_systematic 'Dilead magnesium tungstate - II'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.9440(4)
_cell_length_b 5.6866(3)
_cell_length_c 11.4059(4)
_cell_volume 515.3
_refine_ls_R_factor_all 0.04
_cod_database_code 1001661
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
Pb1 Pb2+ 8 d 0.0032(4) 0.7804(2) 0.1422(1) 1. 0 d
Mg1 Mg2+ 4 c 0.25 0.7519(9) 0.3772(4) 1. 0 d
W1 W6+ 4 c 0.25 0.2577(6) 0.1161(2) 1. 0 d
O1 O2- 8 d 0.4907(14) 0.2365(4) 0.1314(2) 1. 0 d
O2 O2- 4 c 0.25 0.0133(12) 0.0027(6) 1. 0 d
O3 O2- 4 c 0.25 0.4991(17) 0.0103(5) 1. 0 d
O4 O2- 4 c 0.25 -0.0153(15) 0.2370(4) 1. 0 d
O5 O2- 4 c 0.25 0.4745(15) 0.2491(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mg2+ 2.000
W6+ 6.000
O2- -2.000
|
1001662.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001662
loop_
_publ_author_name
'Baldinozzi, G'
'Sciau, Ph'
'Pinot, M'
'Grebille, D'
_publ_section_title
;
Crystal structure of the antiferroelectric perovskite Pb2 Mg W O6
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 668
_journal_page_last 673
_journal_volume 51
_journal_year 1995
_chemical_formula_structural 'Pb2 Mg (W O6)'
_chemical_formula_sum 'Mg O6 Pb2 W'
_chemical_name_systematic 'Dilead magnesium tungstate - II'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.9041(3)
_cell_length_b 5.7035(2)
_cell_length_c 11.4442(4)
_cell_volume 515.9
_refine_ls_R_factor_all 0.029
_cod_database_code 1001662
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
Pb1 Pb2+ 8 d 0.0062(2) 0.7887(2) 0.1464(1) 1. 0 d
Mg1 Mg2+ 4 c 0.25 0.7537(6) 0.3780(3) 1. 0 d
W1 W6+ 4 c 0.25 0.2569(5) 0.1136(2) 1. 0 d
O1 O2- 8 d 0.4910(3) 0.2298(3) 0.1340(2) 1. 0 d
O2 O2- 4 c 0.25 0.0135(8) 0.0032(8) 1. 0 d
O3 O2- 4 c 0.25 0.4974(11) 0.0097(3) 1. 0 d
O4 O2- 4 c 0.25 -0.0253(9) 0.2359(3) 1. 0 d
O5 O2- 4 c 0.25 0.4629(9) 0.2514(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mg2+ 2.000
W6+ 6.000
O2- -2.000
|
1001663.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001663
loop_
_publ_author_name
'Chen, B - H'
'Walker, D'
'Suard, E'
'Scott, B A'
'Mercey, B'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
High pressure synthesis of Nd Cu O3-d perovskites (0<d<0.5)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2077
_journal_page_last 2083
_journal_paper_doi 10.1021/ic00112a020
_journal_volume 34
_journal_year 1995
_chemical_formula_structural 'Nd Cu O2.5'
_chemical_formula_sum 'Cu Nd O2.5'
_chemical_name_systematic 'Neodymium copper oxide (1/1/2.5)'
_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 4
_cell_length_a 5.596(1)
_cell_length_b 10.29(2)
_cell_length_c 3.806(1)
_cell_volume 219.2
_refine_ls_R_factor_all 0.093
_cod_database_code 1001663
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
Nd1 Nd3+ 4 h 0.3224(4) 0.3564(3) 0.5 1. 0 d
Cu1 Cu2+ 4 g 0.2985(9) 0.0981(5) 0. 1. 0 d
O1 O2- 4 h 0.281(3) 0.098(2) 0.5 1. 0 d
O2 O2- 4 g 0.543(3) 0.223(2) 0. 1. 0 d
O3 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001664.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001664
loop_
_publ_author_name
'Chen, B - H'
'Walker, D'
'Suard, E'
'Scott, B A'
'Mercey, B'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
High pressure synthesis of Nd Cu O3-d perovskites (0<d<0.5)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2077
_journal_page_last 2083
_journal_paper_doi 10.1021/ic00112a020
_journal_volume 34
_journal_year 1995
_chemical_formula_structural 'Nd Cu O2.6'
_chemical_formula_sum 'Cu Nd O2.6'
_chemical_name_systematic 'Neodymium copper oxide (1/1/2.6)'
_space_group_IT_number 10
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 10
_symmetry_space_group_name_Hall '-P 2'
_symmetry_space_group_name_H-M 'P 1 1 2/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.45(5)
_cell_formula_units_Z 5
_cell_length_a 8.560(2)
_cell_length_b 8.534(2)
_cell_length_c 3.777(1)
_cell_volume 275.9
_refine_ls_R_factor_all 0.054
_cod_database_code 1001664
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,-y,-z
x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 1 h 0.5 0.5 0.5 1. 0 d
Nd2 Nd3+ 2 n 0.1369(7) 0.7293(5) 0.5 1. 0 d
Nd3 Nd3+ 2 n 0.2732(6) 0.1459(6) 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 m 0.166(1) 0.420(1) 0. 1. 0 d
Cu3 Cu2+ 2 m 0.429(1) 0.830(1) 0. 1. 0 d
O1 O2- 2 m 0.075(7) 0.159(5) 0. 1. 0 d
O2 O2- 2 m 0.366(4) 0.281(4) 0. 1. 0 d
O3 O2- 2 m 0.281(6) 0.611(5) 0. 1. 0 d
O4 O2- 2 m 0.239(6) 0.943(4) 0. 1. 0 d
O5 O2- 2 n 0.154(5) 0.424(5) 0.5 1. 0 d
O6 O2- 2 n 0.396(5) 0.824(5) 0.5 1. 0 d
O7 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu2+ 2.200
O2- -2.000
|
1001665.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001665
loop_
_publ_author_name
'Chen, B - H'
'Walker, D'
'Suard, E'
'Scott, B A'
'Mercey, B'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
High pressure synthesis of Nd Cu O3-d perovskites (0<d<0.5)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2077
_journal_page_last 2083
_journal_paper_doi 10.1021/ic00112a020
_journal_volume 34
_journal_year 1995
_chemical_formula_structural 'Nd Cu O2.93'
_chemical_formula_sum 'Cu Nd O2.93'
_chemical_name_systematic 'Neodymium copper oxide (1/1/2.9)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.334(1)
_cell_length_b 6.308(1)
_cell_length_c 7.196(2)
_cell_volume 242.1
_refine_ls_R_factor_all 0.08
_cod_database_code 1001665
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.0250(8) 0.0961(4) 0.25 1. 0 d
Cu1 Cu3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.620(5) 0.975(3) 0.25 0.977 0 d
O2 O2- 8 d 0.276(4) 0.342(3) 0.054(3) 0.977 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu3+ 2.860
O2- -2.000
|
1001666.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001666
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Labbe, Ph'
'Chardon, J'
'Hejtmanek, J'
'Raveau, B'
_publ_section_title
;
Single-crystal study of the 55 K superconductor Tl Sr2 Ca Cu2 O7-d
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 1414
_journal_page_last 1418
_journal_paper_doi 10.1021/cm00055a021
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Tl Sr2 (Ca0.81 Tl0.19) Cu2 O7'
_chemical_formula_sum 'Ca0.81 Cu2 O7 Sr2 Tl1.19'
_chemical_name_systematic
;
Thallium strontium calcium copper oxide (1.2/2/0.8/2/7)
;
_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 3.7966(3)
_cell_length_b 3.7966(3)
_cell_length_c 12.092(1)
_cell_volume 174.3
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'Ca.81 Cu2 O7 Sr2 Tl1.19'
_cod_database_code 1001666
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+ 4 l 0.0793(7) 0. 0. 0.25 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.81 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.19 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2165(1) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3642(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3714(6) 1. 0 d
O2 O2- 2 g 0. 0. 0.166(8) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Cu2+ 2.405
O2- -2.000
|
1001667.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001667
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Labbe, Ph'
'Chardon, J'
'Hejtmanek, J'
'Raveau, B'
_publ_section_title
;
Single-crystal study of the 55 K superconductor Tl Sr2 Ca Cu2 O7-d
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 1414
_journal_page_last 1418
_journal_paper_doi 10.1021/cm00055a021
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Tl Sr2 (Ca0.81 Tl0.19) Cu2 O7'
_chemical_formula_sum 'Ca0.81 Cu2 O7 Sr2 Tl1.19'
_chemical_name_systematic
;
Thallium strontium calcium copper oxide (1.2/2/0.8/2/7)
;
_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 3.7808(5)
_cell_length_b 3.7808(5)
_cell_length_c 12.0855(12)
_cell_volume 172.8
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Ca.81 Cu2 O7 Sr2 Tl1.19'
_cod_database_code 1001667
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+ 4 l 0.0701(5) 0. 0. 0.25 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.81 0 d
Tl2 Tl3+ 1 d 0.5 0.5 0.5 0.19 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2130(1) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3622(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3709(6) 1. 0 d
O2 O2- 2 g 0. 0. 0.1667(8) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Cu2+ 2.405
O2- -2.000
|
1001668.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001668
loop_
_publ_author_name
'Michel, R H'
'Kappes, M M'
'Adelmann, P'
'Roth, G'
_publ_section_title
;
Preparation and Crystal Structure of C76(S8)6: A First Step towards the
Crystallography of Higher Fullerenes
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 1742
_journal_page_last 1746
_journal_volume 106
_journal_year 1994
_chemical_formula_structural 'C76.59 (S8)6'
_chemical_formula_sum 'C76.039 S48'
_chemical_name_systematic 'Carbon cyclo-octasulfur (76.6/6)'
_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 98.8(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.410(3)
_cell_length_b 20.500(6)
_cell_length_c 19.480(5)
_cell_volume 4108.2
_refine_ls_R_factor_all 0.0634
_cod_original_formula_sum S48
_cod_database_code 1001668
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
S1 0.0308(6) -0.0070(7) 0.0071(6) 0.0780(11) -0.0108(8) 0.0395(8)
S2 0.0254(6) -0.0019(7) 0.0030(5) 0.0807(12) 0.0021(8) 0.0370(7)
S3 0.0293(7) -0.0061(7) 0.0109(6) 0.0845(12) .0000(8) 0.0369(7)
S4 0.0396(8) -0.0086(8) 0.0018(7) 0.0805(12) -0.0040(8) 0.0427(8)
S5 0.0320(7) -0.0094(8) -0.0060(7) 0.1010(15) 0.0012(9) 0.0502(9)
S6 0.0461(8) -0.0037(9) 0.0025(7) 0.0910(13) -0.0018(8) 0.0349(8)
S7 0.0391(8) 0.0023(8) 0.0060(7) 0.0800(12) 0.0036(9) 0.0483(9)
S8 0.0298(7) -0.0100(7) 0.0093(6) 0.0879(13) 0.0015(8) 0.0432(8)
S9 0.0255(9) 0. 0.0154(9) 0.071(2) 0. 0.0548(13)
S10 0.0264(6) 0.0051(7) 0.0096(6) 0.0828(12) 0.0194(9) 0.0544(9)
S11 0.0326(7) 0.0025(7) 0.0177(7) 0.0605(10) -0.0020(8) 0.0599(10)
S12 0.0277(6) 0.0025(7) 0.0128(6) 0.0664(10) 0.0114(8) 0.0493(8)
S13 0.0297(9) 0. -0.0022(7) 0.0640(14) 0. 0.0295(9)
S14 0.0398(11) 0. 0.0200(9) 0.077(2) 0. 0.0441(12)
S15 0.0279(7) 0.0104(8) 0.0066(6) 0.0850(12) 0.0140(9) 0.0558(9)
S16 0.0321(7) 0.0075(7) 0.0089(6) 0.0714(10) 0.0077(7) 0.0374(7)
S17 0.0433(8) 0.0081(8) 0.0121(6) 0.0828(12) 0.0147(8) 0.0320(7)
S18 0.0280(9) 0. 0.0135(8) 0.0693(14) 0. 0.0430(11)
S19 0.0332(7) 0.0119(8) 0.0145(6) 0.0911(13) 0.0106(9) 0.0487(9)
S20 0.0352(7) 0.0054(8) 0.0027(6) 0.0922(13) 0.0194(8) 0.0403(8)
S21 0.0366(8) -0.0066(8) .0000(7) 0.0984(14) 0.0013(9) 0.0399(8)
S22 0.0437(8) -0.0007(8) 0.0091(7) 0.0898(13) -0.0043(8) 0.0382(8)
S23 0.0660(11) -0.0038(9) 0.0026(8) 0.0588(10) -0.0034(8) 0.0507(10)
S24 0.0421(8) 0.0025(7) -0.0049(6) 0.0573(9) 0.0095(7) 0.0420(8)
S25 0.0545(9) -0.0064(8) 0.0079(7) 0.0658(10) 0.0104(7) 0.0312(7)
S26 0.0443(8) 0.0056(7) 0.0097(6) 0.0602(10) 0.0013(7) 0.0360(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S0 4 b 0.75780(15) 0.88903(9) 0.39632(9) 1. 0 d
S2 S0 4 b 0.76072(14) 0.79082(9) 0.41529(9) 1. 0 d
S3 S0 4 b 0.5724(2) 0.75865(9) 0.40458(9) 1. 0 d
S4 S0 4 b 0.5342(2) 0.71481(10) 0.30941(10) 1. 0 d
S5 S0 4 b 0.4240(2) 0.77831(11) 0.24402(10) 1. 0 d
S6 S0 4 b 0.5478(2) 0.82777(10) 0.19004(9) 1. 0 d
S7 S0 4 b 0.5894(2) 0.91431(10) 0.24056(10) 1. 0 d
S8 S0 4 b 0.7734(2) 0.9045(1) 0.29441(9) 1. 0 d
S9 S0 2 a 1.0218(2) 0.5 0.41960(13) 1. 0 d
S10 S0 4 b 0.94112(15) 0.41955(10) 0.45780(9) 1. 0 d
S11 S0 4 b 0.79318(14) 0.38835(8) 0.38403(9) 1. 0 d
S12 S0 4 b 0.62409(15) 0.41919(8) 0.41643(9) 1. 0 d
S13 S0 2 a 0.5619(2) 0.5 0.35995(11) 1. 0 d
S14 S0 2 a 0.9197(2) 0. 0.52212(12) 1. 0 d
S15 S0 4 b 0.9215(2) -0.08089(9) 0.58369(10) 1. 0 d
S16 S0 4 b 0.73375(14) -0.11450(9) 0.57601(9) 1. 0 d
S17 S0 4 b 0.6574(2) -0.08057(9) 0.65985(8) 1. 0 d
S18 S0 2 a 0.5480(2) 0. 0.62907(12) 1. 0 d
S19 S0 4 b 0.7283(2) 0.40639(10) 0.70364(10) 1. 0 d
S20 S0 4 b 0.7728(2) 0.40414(10) 0.60485(9) 1. 0 d
S21 S0 4 b 0.7622(2) 0.30922(11) 0.57174(9) 1. 0 d
S22 S0 4 b 0.9455(2) 0.27028(10) 0.58826(9) 1. 0 d
S23 S0 4 b 0.9640(2) 0.21964(9) 0.67978(10) 1. 0 d
S24 S0 4 b 1.0673(2) 0.27541(8) 0.75588(9) 1. 0 d
S25 S0 4 b 0.9341(2) 0.31792(9) 0.80979(8) 1. 0 d
S26 S0 4 b 0.8988(2) 0.41000(8) 0.77111(8) 1. 0 d
C1 C0 4 b -0.0028(3) 0.0029(2) 0.0023(2) 0.01 0 d
C2 C0 4 b -0.2208(10) -0.0469(5) 0.1093(5) 0.276(2) 0 d
C3 C0 4 b -0.1575(10) 0.0110(6) 0.1469(5) 0.276(2) 0 d
C4 C0 4 b 0.1737(10) 0.0602(5) -0.1222(5) 0.276(2) 0 d
C5 C0 4 b 0.1916(10) -0.0119(5) -0.1262(5) 0.276(2) 0 d
C6 C0 4 b -0.3174(9) -0.0390(6) 0.0522(6) 0.276(2) 0 d
C7 C0 4 b -0.0363(9) -0.0006(8) 0.1858(5) 0.551(4) 0 d
C8 C0 4 b 0.0567(10) 0.0852(6) -0.1563(5) 0.276(2) 0 d
C9 C0 4 b 0.2842(10) -0.0403(6) -0.0759(6) 0.276(2) 0 d
C10 C0 4 b -0.345(1) -0.0809(6) -0.0071(6) 0.276(2) 0 d
C11 C0 4 b 0.0517(12) 0.0534(6) 0.1988(6) 0.276(2) 0 d
C12 C0 4 b 0.0035(11) 0.1445(5) -0.1332(6) 0.276(2) 0 d
C13 C0 4 b 0.2767(11) -0.1059(6) -0.0511(6) 0.276(2) 0 d
C14 C0 4 b -0.2820(11) -0.1401(5) -0.0043(7) 0.276(2) 0 d
C15 C0 4 b 0.0145(12) 0.1156(5) 0.1776(6) 0.276(2) 0 d
C16 C0 4 b 0.0708(12) 0.1811(5) -0.0805(6) 0.276(2) 0 d
C17 C0 4 b 0.1818(11) -0.1455(5) -0.0858(7) 0.276(2) 0 d
C18 C0 4 b -0.1897(12) -0.1546(5) 0.0574(6) 0.276(2) 0 d
C19 C0 4 b -0.1104(12) 0.1307(5) 0.1380(6) 0.276(2) 0 d
C20 C0 4 b 0.1959(11) 0.1584(5) -0.0463(6) 0.276(2) 0 d
C21 C0 4 b 0.0847(12) -0.1216(5) -0.1409(6) 0.276(2) 0 d
C22 C0 4 b -0.1497(11) -0.1092(5) 0.1114(6) 0.276(2) 0 d
C23 C0 4 b -0.1953(11) 0.0771(5) 0.1208(6) 0.276(2) 0 d
C24 C0 4 b 0.246(1) 0.0970(5) -0.0635(6) 0.276(2) 0 d
C25 C0 4 b 0.0868(12) -0.0548(5) -0.1596(5) 0.276(2) 0 d
C26 C0 4 b -0.0135(11) -0.1098(6) 0.1489(6) 0.276(2) 0 d
C27 C0 4 b -0.2909(10) 0.0819(5) 0.0558(6) 0.276(2) 0 d
C28 C0 4 b 0.3301(10) 0.0614(6) -0.0066(6) 0.276(2) 0 d
C29 C0 4 b -0.0355(11) -0.0188(5) -0.1874(5) 0.276(2) 0 d
C30 C0 4 b 0.0459(11) -0.0547(7) 0.1837(5) 0.276(2) 0 d
C31 C0 4 b -0.3450(9) 0.0238(5) 0.0258(6) 0.276(2) 0 d
C32 C0 4 b 0.3436(9) -0.0058(6) -0.0174(5) 0.276(2) 0 d
C33 C0 4 b -0.0551(11) 0.0494(6) -0.1828(5) 0.276(2) 0 d
C34 C0 4 b 0.1805(11) -0.0367(8) 0.1866(6) 0.276(2) 0 d
C35 C0 4 b -0.3776(10) 0.0162(5) -0.0482(6) 0.276(2) 0 d
C36 C0 4 b 0.360(1) -0.0490(6) 0.0408(6) 0.276(2) 0 d
C37 C0 4 b -0.1752(10) 0.0787(6) -0.1701(6) 0.276(2) 0 d
C38 C0 4 b 0.2647(11) -0.0656(6) 0.1450(6) 0.276(2) 0 d
C39 C0 4 b -0.3374(10) 0.0642(6) -0.0918(6) 0.276(2) 0 d
C40 C0 4 b 0.3432(10) -0.0234(6) 0.1060(6) 0.276(2) 0 d
C41 C0 4 b -0.2779(11) 0.0410(6) -0.1511(6) 0.276(2) 0 d
C42 C0 4 b 0.2050(11) -0.1270(5) 0.1232(6) 0.276(2) 0 d
C43 C0 4 b -0.296(1) 0.1252(6) -0.0609(6) 0.276(2) 0 d
C44 C0 4 b 0.3354(11) 0.0448(6) 0.1194(6) 0.276(2) 0 d
C45 C0 4 b -0.2592(11) -0.0258(6) -0.1677(6) 0.276(2) 0 d
C46 C0 4 b 0.2471(11) -0.1513(5) 0.0615(6) 0.276(2) 0 d
C47 C0 4 b -0.2030(11) 0.1634(5) -0.0899(6) 0.276(2) 0 d
C48 C0 4 b 0.2602(12) 0.0733(5) 0.1671(6) 0.276(2) 0 d
C49 C0 4 b -0.319(1) -0.0731(5) -0.1285(6) 0.276(2) 0 d
C50 C0 4 b 0.0757(11) -0.1519(5) 0.1253(6) 0.276(2) 0 d
C51 C0 4 b -0.2799(11) 0.1351(5) 0.0129(6) 0.276(2) 0 d
C52 C0 4 b 0.3435(11) 0.0860(6) 0.0606(6) 0.276(2) 0 d
C53 C0 4 b -0.1471(11) -0.0569(6) -0.1883(6) 0.276(2) 0 d
C54 C0 4 b 0.1469(12) -0.1938(5) 0.0251(7) 0.276(2) 0 d
C55 C0 4 b -0.1293(12) 0.2021(5) -0.0349(7) 0.276(2) 0 d
C56 C0 4 b 0.2254(11) 0.1383(5) 0.1407(6) 0.276(2) 0 d
C57 C0 4 b -0.2479(11) -0.1344(5) -0.1248(6) 0.276(2) 0 d
C58 C0 4 b 0.0431(13) -0.1935(5) 0.0659(7) 0.276(2) 0 d
C59 C0 4 b -0.1808(11) 0.1842(5) 0.0267(7) 0.276(2) 0 d
C60 C0 4 b 0.2794(11) 0.1444(5) 0.0776(6) 0.276(2) 0 d
C61 C0 4 b -0.1430(12) -0.1233(5) -0.1634(6) 0.276(2) 0 d
C62 C0 4 b -0.0864(12) -0.1959(5) 0.0397(7) 0.276(2) 0 d
C63 C0 4 b -0.1004(12) 0.1827(5) 0.0890(6) 0.276(2) 0 d
C64 C0 4 b 0.2092(12) 0.1797(5) 0.0252(6) 0.276(2) 0 d
C65 C0 4 b -0.0337(12) -0.1574(5) -0.1357(6) 0.276(2) 0 d
C66 C0 4 b 0.1197(13) -0.1922(5) -0.0460(7) 0.276(2) 0 d
C67 C0 4 b 0.0019(12) 0.2122(5) -0.0304(6) 0.276(2) 0 d
C68 C0 4 b 0.1047(11) 0.1589(5) 0.1508(6) 0.276(2) 0 d
C69 C0 4 b -0.2348(13) -0.1682(5) -0.0636(7) 0.276(2) 0 d
C70 C0 4 b -0.1173(14) -0.2015(5) -0.0348(7) 0.276(2) 0 d
C71 C0 4 b 0.0365(12) 0.1979(5) 0.0961(7) 0.276(2) 0 d
C72 C0 4 b 0.0880(12) 0.2102(4) 0.0344(7) 0.276(2) 0 d
C73 C0 4 b -0.0156(13) -0.1982(4) -0.0746(6) 0.276(2) 0 d
C74 C0 4 b 0.3155(11) -0.1128(6) 0.0221(6) 0.276(2) 0 d
C75 C0 4 b -0.1353(11) 0.1401(6) -0.1402(6) 0.276(2) 0 d
C76 C0 4 b 0.1820(11) 0.0317(8) 0.1973(6) 0.276(2) 0 d
C77 C0 4 b -0.3719(10) -0.0488(6) -0.0728(6) 0.276(2) 0 d
C78 C0 4 b -0.0018(3) -0.0047(2) 0.0012(2) 0.01 0 d
C79 C0 4 b -0.2747(10) -0.0345(10) 0.0780(6) 0.224(2) 0 d
C80 C0 4 b -0.2658(9) 0.0384(9) 0.0796(6) 0.224(2) 0 d
C81 C0 4 b 0.2467(10) 0.0153(6) -0.0964(6) 0.224(2) 0 d
C82 C0 4 b 0.2926(10) -0.0421(6) -0.0523(7) 0.224(2) 0 d
C83 C0 4 b -0.3277(10) -0.0628(7) 0.0149(7) 0.224(2) 0 d
C84 C0 4 b -0.1782(12) 0.0666(7) 0.1321(7) 0.224(2) 0 d
C85 C0 4 b 0.1511(10) 0.0107(7) -0.1548(5) 0.224(2) 0 d
C86 C0 4 b 0.3504(9) -0.0246(7) 0.0142(7) 0.224(2) 0 d
C87 C0 4 b -0.2926(12) -0.1283(6) -0.0004(7) 0.224(2) 0 d
C88 C0 4 b -0.1191(12) 0.1288(6) 0.1233(6) 0.224(2) 0 d
C89 C0 4 b 0.0478(12) 0.0532(6) -0.1847(6) 0.224(2) 0 d
C90 C0 4 b 0.3467(11) -0.0725(6) 0.0676(7) 0.224(2) 0 d
C91 C0 4 b -0.2111(12) -0.1643(6) 0.0472(7) 0.224(2) 0 d
C92 C0 4 b -0.1536(14) 0.1664(5) 0.0654(7) 0.224(2) 0 d
C93 C0 4 b 0.0637(13) 0.1155(6) -0.1585(6) 0.224(2) 0 d
C94 C0 4 b 0.2984(11) -0.1344(6) 0.0543(7) 0.224(2) 0 d
C95 C0 4 b -0.1566(12) -0.1380(6) 0.1138(7) 0.224(2) 0 d
C96 C0 4 b -0.2525(12) 0.1412(5) 0.0121(7) 0.224(2) 0 d
C97 C0 4 b 0.1659(12) 0.1315(5) -0.1021(7) 0.224(2) 0 d
C98 C0 4 b 0.2427(12) -0.1521(5) -0.0156(7) 0.224(2) 0 d
C99 C0 4 b -0.1834(13) -0.0720(6) 0.1286(7) 0.224(2) 0 d
C100 C0 4 b -0.3043(10) 0.0774(6) 0.0161(8) 0.224(2) 0 d
C101 C0 4 b 0.2514(10) 0.0825(5) -0.0690(6) 0.224(2) 0 d
C102 C0 4 b 0.2300(11) -0.1058(5) -0.0705(6) 0.224(2) 0 d
C103 C0 4 b -0.0773(12) -0.0394(8) 0.1768(6) 0.224(2) 0 d
C104 C0 4 b -0.3486(10) 0.0362(8) -0.0464(6) 0.224(2) 0 d
C105 C0 4 b 0.3018(11) 0.0899(6) 0.0067(6) 0.224(2) 0 d
C106 C0 4 b 0.1215(12) -0.1072(6) -0.1303(6) 0.224(2) 0 d
C107 C0 4 b -0.0854(12) 0.0291(8) 0.1746(5) 0.224(2) 0 d
C108 C0 4 b -0.3526(10) -0.0328(8) -0.0508(7) 0.224(2) 0 d
C109 C0 4 b 0.3464(10) 0.0356(7) 0.0486(6) 0.224(2) 0 d
C110 C0 4 b 0.0885(11) -0.0498(6) -0.1685(5) 0.224(2) 0 d
C111 C0 4 b 0.0269(13) 0.0711(7) 0.1859(6) 0.224(2) 0 d
C112 C0 4 b -0.3188(12) -0.0766(7) -0.1032(6) 0.224(2) 0 d
C113 C0 4 b 0.3258(11) 0.0294(8) 0.1198(6) 0.224(2) 0 d
C114 C0 4 b -0.0469(12) -0.0439(7) -0.1958(5) 0.224(2) 0 d
C115 C0 4 b 0.1511(13) 0.0428(7) 0.1893(5) 0.224(2) 0 d
C116 C0 4 b -0.2602(12) -0.0499(6) -0.1575(6) 0.224(2) 0 d
C117 C0 4 b 0.2439(13) 0.0731(6) 0.1489(6) 0.224(2) 0 d
C118 C0 4 b -0.1445(14) -0.0838(7) -0.1753(5) 0.224(2) 0 d
C119 C0 4 b 0.1590(14) -0.0261(7) 0.1988(6) 0.224(2) 0 d
C120 C0 4 b -0.2798(12) 0.0190(5) -0.1610(6) 0.224(2) 0 d
C121 C0 4 b 0.2203(13) 0.1306(6) 0.1073(6) 0.224(2) 0 d
C122 C0 4 b -0.1043(13) -0.1430(6) -0.1401(6) 0.224(2) 0 d
C123 C0 4 b 0.2537(14) -0.0661(6) 0.1737(7) 0.224(2) 0 d
C124 C0 4 b -0.1867(13) 0.0551(6) -0.1921(5) 0.224(2) 0 d
C125 C0 4 b 0.1018(14) 0.1630(5) 0.1153(6) 0.224(2) 0 d
C126 C0 4 b -0.1769(12) -0.1714(5) -0.0912(7) 0.224(2) 0 d
C127 C0 4 b 0.0454(13) -0.0662(6) 0.1972(6) 0.224(2) 0 d
C128 C0 4 b -0.3282(12) 0.0604(6) -0.1109(6) 0.224(2) 0 d
C129 C0 4 b 0.2501(12) 0.1425(6) 0.0390(7) 0.224(2) 0 d
C130 C0 4 b 0.0326(13) -0.1568(6) -0.1229(6) 0.224(2) 0 d
C131 C0 4 b 0.2019(13) -0.1312(5) 0.1588(6) 0.224(2) 0 d
C132 C0 4 b -0.1805(13) 0.1212(5) -0.1639(6) 0.224(2) 0 d
C133 C0 4 b 0.0556(14) 0.1993(5) 0.0524(7) 0.224(2) 0 d
C134 C0 4 b -0.0870(13) -0.2083(5) -0.0415(7) 0.224(2) 0 d
C135 C0 4 b 0.0714(13) -0.1307(6) 0.1740(6) 0.224(2) 0 d
C136 C0 4 b -0.2694(12) 0.1237(6) -0.1143(7) 0.224(2) 0 d
C137 C0 4 b 0.1499(14) 0.1862(5) 0.0077(7) 0.224(2) 0 d
C138 C0 4 b 0.0366(14) -0.1994(5) -0.0641(7) 0.224(2) 0 d
C139 C0 4 b -0.0281(13) -0.1649(6) 0.1359(7) 0.224(2) 0 d
C140 C0 4 b -0.2343(14) 0.1623(6) -0.0569(7) 0.224(2) 0 d
C141 C0 4 b 0.1111(14) 0.1816(5) -0.0626(7) 0.224(2) 0 d
C142 C0 4 b 0.1384(13) -0.1976(5) -0.0110(7) 0.224(2) 0 d
C143 C0 4 b 0.2223(12) -0.1655(6) 0.1010(7) 0.224(2) 0 d
C144 C0 4 b -0.0584(13) 0.1484(6) -0.1556(6) 0.224(2) 0 d
C145 C0 4 b -0.0728(14) 0.2017(5) 0.0238(8) 0.224(2) 0 d
C146 C0 4 b -0.1145(13) -0.2069(5) 0.0252(7) 0.224(2) 0 d
C147 C0 4 b -0.0038(15) -0.2054(5) 0.0787(7) 0.224(2) 0 d
C148 C0 4 b -0.1131(15) 0.1977(5) -0.0502(8) 0.224(2) 0 d
C149 C0 4 b -0.0222(15) 0.1888(5) -0.0959(7) 0.224(2) 0 d
C150 C0 4 b 0.1223(14) -0.2037(5) 0.0610(7) 0.224(2) 0 d
C151 C0 4 b 0.3327(12) -0.0391(8) 0.1309(6) 0.224(2) 0 d
C152 C0 4 b -0.0768(12) 0.0234(7) -0.2062(6) 0.224(2) 0 d
C153 C0 4 b 0.0153(13) 0.1321(6) 0.1513(6) 0.224(2) 0 d
C154 C0 4 b -0.2781(12) -0.1369(6) -0.0715(7) 0.224(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0 0.000
C0 0.000
|
1001669.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001669
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
Two new diphosphates with Sr V2 (P2 O7)2 structure: mercury and lead
phases
;
_journal_coden_ASTM JMACEP
_journal_issue 12
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1889
_journal_page_last 1892
_journal_paper_doi 10.1039/jm9940401889
_journal_volume 4
_journal_year 1994
_chemical_formula_structural 'Hg (V2 (P2 O7)2)'
_chemical_formula_sum 'Hg O14 P4 V2'
_chemical_name_systematic 'Mercury divanadium(III) bis(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 92.65(1)
_cell_angle_beta 93.26(1)
_cell_angle_gamma 106.23(1)
_cell_formula_units_Z 1
_cell_length_a 4.848(1)
_cell_length_b 6.892(1)
_cell_length_c 8.077(2)
_cell_volume 258.2
_refine_ls_R_factor_all 0.027
_cod_database_code 1001669
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
Hg1 Hg2+ 1 b 0. 0. 0.5 1. 0 d
V1 V3+ 1 a 0. 0. 0. 1. 0 d
V2 V3+ 1 h 0.5 0.5 0.5 1. 0 d
P1 P5+ 2 i 0.3817(1) 0.75873(8) 0.80628(8) 1. 0 d
P2 P5+ 2 i 0.9714(1) 0.35984(8) 0.74191(8) 1. 0 d
O1 O2- 2 i 0.1755(4) -0.1107(3) -0.1913(3) 1. 0 d
O2 O2- 2 i -0.1218(4) 0.1812(3) -0.1584(3) 1. 0 d
O3 O2- 2 i -0.3752(4) -0.1916(3) -0.0624(3) 1. 0 d
O4 O2- 2 i 0.1322(4) 0.3041(3) 0.5893(3) 1. 0 d
O5 O2- 2 i 0.7310(4) 0.4425(3) 0.6837(3) 1. 0 d
O6 O2- 2 i 0.4739(4) 0.7447(3) 0.6283(3) 1. 0 d
O7 O2- 2 i 0.2071(4) 0.5318(3) 0.8472(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001670.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001670.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001670
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
Two new diphosphates with Sr V2 (P2 O7)2 structure: mercury and lead
phases
;
_journal_coden_ASTM JMACEP
_journal_issue 12
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1889
_journal_page_last 1892
_journal_paper_doi 10.1039/jm9940401889
_journal_volume 4
_journal_year 1994
_chemical_formula_structural 'Pb (V2 (P2 O7)2)'
_chemical_formula_sum 'O14 P4 Pb V2'
_chemical_name_systematic 'Lead divanadium(III) bis(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 89.78(1)
_cell_angle_beta 92.62(1)
_cell_angle_gamma 106.10(2)
_cell_formula_units_Z 1
_cell_length_a 4.804(1)
_cell_length_b 7.113(1)
_cell_length_c 7.898(2)
_cell_volume 259.0
_refine_ls_R_factor_all 0.033
_cod_database_code 1001670
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
Pb1 Pb2+ 1 b 0. 0. 0.5 1. 0 d
V1 V3+ 1 a 0. 0. 0. 1. 0 d
V2 V3+ 1 h 0.5 0.5 0.5 1. 0 d
P1 P5+ 2 i 0.3817(4) 0.7706(2) 0.7978(2) 1. 0 d
P2 P5+ 2 i 0.9728(4) 0.3842(2) 0.7490(2) 1. 0 d
O1 O2- 2 i 0.178(1) -0.0956(7) -0.2047(7) 1. 0 d
O2 O2- 2 i -0.088(1) 0.2023(7) -0.1474(7) 1. 0 d
O3 O2- 2 i -0.376(1) -0.1764(7) -0.0709(7) 1. 0 d
O4 O2- 2 i 0.125(1) 0.3514(7) 0.5892(7) 1. 0 d
O5 O2- 2 i 0.703(1) 0.4457(7) 0.7066(7) 1. 0 d
O6 O2- 2 i 0.474(1) 0.7565(7) 0.6163(6) 1. 0 d
O7 O2- 2 i 0.197(1) 0.5567(6) 0.8519(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001671.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001671
loop_
_publ_author_name
'Choisnet, J'
'Mouron, M'
'Crespin, M'
'van Aken, P A'
'Mueller, W F'
_publ_section_title
;
Perovskite-like intergrowth structure of the reduced cuprate Nd2 Cu
O3.5: a combination of defect and excess oxygen non-stoichiometry
phenomena
;
_journal_coden_ASTM JMACEP
_journal_issue 6
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 895
_journal_page_last 898
_journal_paper_doi 10.1039/jm9940400895
_journal_volume 4
_journal_year 1994
_chemical_formula_structural 'Nd2 Cu O3.5'
_chemical_formula_sum 'Cu Nd2 O3.5'
_chemical_name_systematic 'Neodymium copper oxide (2/1/3.5)'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.237(1)
_cell_length_b 3.7675(6)
_cell_length_c 11.917(7)
_cell_volume 190.2
_refine_ls_R_factor_all 0.061
_cod_database_code 1001671
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
Nd1 Nd3+ 4 i 0. 0. 0.3481(1) 1. 0 d
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. 0. 0.90(1) 0 d
O2 O2- 2 d 0. 0.5 0. 0.13(1) 0 d
O3 O2- 16 o 0.089(2) 0.057(2) 0.151(1) 0.23(2) 0 d
O4 O2- 4 j 0.5 0. 0.261(1) 0.315(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu1+ 1.000
O2- -2.000
|
1001672.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001672
loop_
_publ_author_name
'Daniel, P'
'Barbey, L'
'Nguyen, N'
'Ducouret, A'
'Groult, D'
'Raveau, B'
_publ_section_title
;
New mixed-valent iron oxides with the 1212-type structure: Tl1-x Pbx
Sr3 Fe2 O8
;
_journal_coden_ASTM JPCSAW
_journal_issue 9
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 795
_journal_page_last 802
_journal_paper_doi 10.1016/0022-3697(94)90002-7
_journal_volume 55
_journal_year 1994
_chemical_formula_structural 'Tl0.95 Sr3 Fe2 O8'
_chemical_formula_sum 'Fe2 O8 Sr3 Tl0.95'
_chemical_name_systematic 'Thallium strontium iron oxide (1/3/2/8)'
_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 3.811(4)
_cell_length_b 3.811(4)
_cell_length_c 12.780(2)
_cell_volume 185.6
_refine_ls_R_factor_all 0.076
_cod_original_formula_sum 'Fe2 O8 Sr3 Tl.95'
_cod_database_code 1001672
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+ 4 l 0.064(5) 0. 0. 0.2375 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.1948(4) 1. 0 d
Fe1 Fe4+ 2 g 0. 0. 0.3453(7) 1. 0 d
O1 O2- 4 n 0.362(5) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.173(2) 1. 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
O4 O2- 4 i 0. 0.5 0.3364(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
Fe4+ 3.575
O2- -2.000
|
1001673.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001673
loop_
_publ_author_name
'Daniel, P'
'Barbey, L'
'Nguyen, N'
'Ducouret, A'
'Groult, D'
'Raveau, B'
_publ_section_title
;
New mixed-valent iron oxides with the 1212-type structure: Tl1-x Pbx
Sr3 Fe2 O8
;
_journal_coden_ASTM JPCSAW
_journal_issue 9
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 795
_journal_page_last 802
_journal_paper_doi 10.1016/0022-3697(94)90002-7
_journal_volume 55
_journal_year 1994
_chemical_formula_structural '(Tl0.485 Pb0.485) Sr3 Fe2 O8'
_chemical_formula_sum 'Fe2 O8 Pb0.485 Sr3 Tl0.485'
_chemical_name_systematic
;
Thallium lead strontium iron oxide (0.5/0.5/3/2/8)
;
_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 3.8180(4)
_cell_length_b 3.8180(4)
_cell_length_c 12.834(2)
_cell_volume 187.1
_refine_ls_R_factor_all 0.067
_cod_original_formula_sum 'Fe2 O8 Pb.485 Sr3 Tl.485'
_cod_database_code 1001673
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+ 4 l 0.064(5) 0. 0. 0.1213 0 d
Pb1 Pb2+ 4 l 0.064(5) 0. 0. 0.1213 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.1989(6) 1. 0 d
Fe1 Fe4+ 2 g 0. 0. 0.3516(9) 1. 0 d
O1 O2- 4 n 0.389(5) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.1679(6) 1. 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
O4 O2- 4 i 0. 0.5 0.3342(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
Fe4+ 3.790
O2- -2.000
|
1001674.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001674
loop_
_publ_author_name
'Fuchs, G'
'Nguyen, N'
'Greneche, J M'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Antiferromagnetic 6L-Hexagonal ferrites, Ba2 Sb2 M3 Fe8 O22 (M = Zn,
Mg, Ni, Co)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 223
_journal_page_last 229
_journal_paper_doi 10.1016/0022-4596(86)90025-3
_journal_volume 61
_journal_year 1986
_chemical_formula_structural 'Ba2 Sb2 Ni3 Fe8 O22'
_chemical_formula_sum 'Ba2 Fe8 Ni3 O22 Sb2'
_chemical_name_systematic
;
Barium antimony nickel iron(III) oxide (2/2/3/8/22)
;
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.882(2)
_cell_length_b 5.882(2)
_cell_length_c 14.237(8)
_cell_volume 426.6
_exptl_crystal_density_meas 5.9
_refine_ls_R_factor_all 0.067
_cod_database_code 1001674
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.3333 0.6667 0.417(1) 1. 0 d
Fe1 Fe3+ 2 d 0.3333 0.6667 0.955(3) 1. 0 d
Ni1 Ni2+ 2 c 0. 0. 0.384(3) 1. 0 d
Sb1 Sb5+ 2 d 0.3333 0.6667 0.680(2) 0.66 0 d
Ni2 Ni2+ 2 d 0.3333 0.6667 0.680(2) 0.34 0 d
Sb2 Sb5+ 1 a 0. 0. 0. 0.67 0 d
Ni3 Ni2+ 1 a 0. 0. 0. 0.33 0 d
Fe2 Fe3+ 6 i 0.174(2) 0.348(2) 0.172(1) 1. 0 d
O1 O2- 2 c 0. 0. 0.236(5) 1. 0 d
O2 O2- 2 d 0.3333 0.6667 0.084(4) 1. 0 d
O3 O2- 6 i 0.163(5) 0.326(5) 0.909(4) 1. 0 d
O4 O2- 6 i 0.496(5) 0.992(5) 0.228(4) 1. 0 d
O5 O2- 6 i 0.183(5) 0.366(5) 0.585(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Ni2+ 2.000
Sb5+ 5.000
O2- -2.000
|
1001675.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001675
loop_
_publ_author_name
'Agafonov, V'
'Kahn, A'
'Michel, D'
'Perez y Jorba, M'
_publ_section_title
;
Structural investigation of a new iron germanate Fe8 Ge3 O18
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 397
_journal_page_last 401
_journal_paper_doi 10.1016/0022-4596(86)90255-0
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Fe8 Ge3 O18'
_chemical_formula_sum 'Fe8 Ge3 O18'
_chemical_name_systematic 'Iron(III) trigermanate'
_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 101.80(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.754(2)
_cell_length_b 5.110(1)
_cell_length_c 14.280(3)
_cell_volume 625.3
_exptl_crystal_density_meas 5
_refine_ls_R_factor_all 0.039
_cod_database_code 1001675
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
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0.5388(1) 0.1878(2) 0.1801(1) 0.68 0 d
Ge1 Ge4+ 4 e 0.5388(1) 0.1878(2) 0.1801(1) 0.32 0 d
Fe3 Fe3+ 4 e 0.9134(2) 0.1841(3) 0.1824(1) 0.82 0 d
Ge2 Ge4+ 4 e 0.9134(2) 0.1841(3) 0.1824(1) 0.18 0 d
Fe4 Fe3+ 4 e 0.3370(2) -0.0614(3) 0.0024(1) 1. 0 d
Fe5 Fe3+ 4 e 0.2793(2) 0.1678(3) 0.3393(1) 1. 0 d
Ge3 Ge4+ 4 e 0.7900(1) -0.0252(2) 0.3791(1) 1. 0 d
O1 O2- 4 e 0.1912(8) -0.2119(14) 0.0728(5) 1. 0 d
O2 O2- 4 e 0.3558(8) 0.2882(14) 0.0846(5) 1. 0 d
O3 O2- 4 e 0.0378(8) 0.2982(14) 0.0885(5) 1. 0 d
O4 O2- 4 e 0.5401(8) -0.1101(15) 0.0880(5) 1. 0 d
O5 O2- 4 e 0.6931(9) 0.3280(14) 0.1007(5) 1. 0 d
O6 O2- 4 e 0.8484(8) -0.1006(15) 0.0842(6) 1. 0 d
O7 O2- 4 e 0.0843(8) 0.0214(14) 0.2637(5) 1. 0 d
O8 O2- 4 e 0.2523(8) 0.5086(14) 0.2489(5) 1. 0 d
O9 O2- 4 e 0.4267(8) 0.0191(14) 0.2618(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ge4+ 4.000
O2- -2.000
|
1001676.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001676
loop_
_publ_author_name
'Agafonov, V'
'Kahn, A'
'Michel, D'
'Perez y Jorba, M'
_publ_section_title
;
Crystal structure of a new digermanate: Al2 Ge2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 402
_journal_page_last 404
_journal_paper_doi 10.1016/0022-4596(86)90256-2
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Al2 (Ge2 O7)'
_chemical_formula_sum 'Al2 Ge2 O7'
_chemical_name_systematic 'Dialuminium digermanate'
_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 110.62(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.132(1)
_cell_length_b 7.741(1)
_cell_length_c 9.702(2)
_cell_volume 501.3
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.051
_cod_database_code 1001676
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
Ge1 Ge4+ 8 f 0.2414(1) 0.2488(1) 0.2945(1) 1. 0 d
Al1 Al3+ 8 f 0.3290(4) 0.0764(5) 0.0211(3) 1. 0 d
O1 O2- 4 e 0. 0.1694(18) 0.25 1. 0 d
O2 O2- 8 f 0.2891(11) 0.4310(11) 0.3982(7) 1. 0 d
O3 O2- 8 f 0.3972(10) 0.0834(11) 0.3973(7) 1. 0 d
O4 O2- 8 f 0.2887(10) 0.2739(10) 0.1292(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Al3+ 3.000
O2- -2.000
|
1001677.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001677
loop_
_publ_author_name
'Hervieu, M'
'Nguyen, N'
'Michel, C'
'Deslandes, F'
'Raveau, B'
_publ_section_title
;
A preliminary X-ray diffraction study of the tetragonal superconducting
oxide La Ba2 Cu3 O7-d
;
_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 1063
_journal_page_last 1068
_journal_volume 305
_journal_year 1987
_chemical_formula_structural 'La Ba2 Cu3 O6.7'
_chemical_formula_sum 'Ba2 Cu3 La O6.7'
_chemical_name_systematic 'Lanthanum barium copper oxide (1/2/3/6.7)'
_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 3.895
_cell_length_b 3.895
_cell_length_c 11.727
_cell_volume 177.9
_refine_ls_R_factor_all 0.059
_cod_database_code 1001677
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
La1 La3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1846(5) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3521(3) 1. 0 d
O1 O2- 2 g 0. 0. 0.1720(4) 0.325 0 d
O2 O2- 4 i 0. 0.5 0.3849(5) 1. 0 d
O3 O2- 2 f 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.130
O2- -2.000
|
1001678.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001678
loop_
_publ_author_name
'Lamire, M'
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Refinement et nouvelle analyse de la structure de W18 O49
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 369
_journal_page_last 381
_journal_volume 24
_journal_year 1987
_chemical_formula_structural 'W18 O49'
_chemical_formula_sum 'O49 W18'
_chemical_name_systematic 'Tungsten oxide (18/49)'
_space_group_IT_number 10
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 10
_symmetry_space_group_name_Hall '-P 2y'
_symmetry_space_group_name_H-M 'P 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 115.2110(6)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 18.31819(130)
_cell_length_b 3.7828(4)
_cell_length_c 14.0280(16)
_cell_volume 879.5
_refine_ls_R_factor_all 0.046
_cod_database_code 1001678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.0034(3) 0. 0.0025(3) 0.0022(4) 0. 0.0041(4)
W2 0.0045(3) 0. 0.0034(3) 0.0014(4) 0. 0.0056(4)
W3 0.0046(3) 0. 0.0035(3) 0.0085(4) 0. 0.0051(4)
W4 0.0057(3) 0. 0.0034(3) 0.0028(4) 0. 0.0051(4)
W5 0.0036(3) 0. 0.0025(3) 0.0016(4) 0. 0.0047(4)
W6 0.0046(3) 0. 0.0029(3) 0.0076(4) 0. 0.0046(4)
W7 0.0039(3) 0. 0.0026(3) 0.0029(4) 0. 0.0042(4)
W8 0.0056(3) 0. 0.0037(3) 0.0028(4) 0. 0.0062(4)
W9 0.0040(3) 0. 0.0025(3) 0.0032(4) 0. 0.0051(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W5+ 2 n 0.07308(6) 0.5 0.00189(7) 1. 0 d
W2 W5+ 2 n 0.08618(6) 0.5 0.28606(8) 1. 0 d
W3 W5+ 2 n 0.12754(6) 0.5 0.75940(8) 1. 0 d
W4 W5+ 2 n 0.22145(6) 0.5 0.57287(8) 1. 0 d
W5 W5+ 2 n 0.25608(6) 0.5 0.00971(8) 1. 0 d
W6 W5+ 2 n 0.27585(6) 0.5 0.25143(8) 1. 0 d
W7 W5+ 2 n 0.35843(6) 0.5 0.86371(8) 1. 0 d
W8 W5+ 2 n 0.41397(6) 0.5 0.53803(8) 1. 0 d
W9 W5+ 2 n 0.45266(6) 0.5 0.16795(8) 1. 0 d
O1 O2- 2 m 0.077(1) 0. 0.004(2) 1. 0 d
O2 O2- 2 m 0.081(1) 0. 0.277(1) 1. 0 d
O3 O2- 2 m 0.130(2) 0. 0.768(2) 1. 0 d
O4 O2- 2 m 0.220(1) 0. 0.579(1) 1. 0 d
O5 O2- 2 m 0.256(1) 0. 0.011(2) 1. 0 d
O6 O2- 2 m 0.276(1) 0. 0.246(1) 1. 0 d
O7 O2- 2 m 0.362(1) 0. 0.875(2) 1. 0 d
O8 O2- 2 m 0.413(1) 0. 0.538(2) 1. 0 d
O9 O2- 2 m 0.449(1) 0. 0.165(1) 1. 0 d
O10 O2- 2 n 0.017(1) 0.5 0.711(2) 1. 0 d
O11 O2- 2 n 0.036(1) 0.5 0.121(1) 1. 0 d
O12 O2- 2 n 0.136(1) 0.5 0.910(2) 1. 0 d
O13 O2- 2 n 0.143(1) 0.5 0.431(2) 1. 0 d
O14 O2- 2 n 0.147(1) 0.5 0.641(1) 1. 0 d
O15 O2- 2 n 0.195(1) 0.5 0.097(2) 1. 0 d
O16 O2- 2 n 0.188(1) 0.5 0.278(2) 1. 0 d
O17 O2- 2 n 0.243(1) 0.5 0.859(1) 1. 0 d
O18 O2- 2 n 0.306(1) 0.5 0.725(2) 1. 0 d
O19 O2- 2 n 0.311(1) 0.5 0.544(1) 1. 0 d
O20 O2- 2 n 0.340(1) 0.5 0.165(1) 1. 0 d
O21 O2- 2 n 0.351(2) 0.5 0.385(2) 1. 0 d
O22 O2- 2 n 0.371(2) 0.5 0.016(2) 1. 0 d
O23 O2- 2 n 0.465(2) 0.5 0.879(2) 1. 0 d
O24 O2- 2 n 0.514(1) 0.5 0.310(2) 1. 0 d
O25 O2- 1 h 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W5+ 5.440
O2- -2.000
|
1001679.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001679
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Na2 U2 O7: 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 '(Na2 (U2 O7))0.5'
_chemical_formula_sum 'Na O3.5 U'
_chemical_name_systematic 'Disodium diuranate(VI)'
_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 17.85699(500)
_cell_volume 236.5
_refine_ls_R_factor_all 0.082
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001679
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) 0.33 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Na1+ 1.000
O2- -2.000
|
1001680.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001680
loop_
_publ_author_name
'Laville, F'
'Perrin, M'
'Lejus, A M'
'Gasperin, M'
'Moncorge, R'
'Vivien, D'
_publ_section_title
;
Synthesis, crystal growth, structural determination, and optical
absorption spectroscopy of the magnetoplumbite type compound La Ni Al11
O19
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 301
_journal_page_last 308
_journal_paper_doi 10.1016/0022-4596(86)90102-7
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'La Ni Al11 O19'
_chemical_formula_sum 'Al11 La Ni O19'
_chemical_name_systematic
;
Lanthanum nickel aluminium oxide (1/1/11/19)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.57
_cell_length_b 5.57
_cell_length_c 22.00999
_cell_volume 591.4
_refine_ls_R_factor_all 0.053
_cod_database_code 1001680
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
La1 La3+ 2 d 0.6667 0.3333 0.25 0.76 0 d
La2 La3+ 6 h 0.7199 0.4398 0.25 0.08 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.67 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0274 0.67 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1897 1. 0 d
Al4 Al3+ 12 k 0.8318 0.6637 0.1078 1. 0 d
Al5 Al3+ 4 e 0. 0. 0.2391 0.5 0 d
O1 O2- 6 h 0.1815 0.3631 0.25 1. 0 d
O2 O2- 12 k 0.154 0.3081 0.0523 1. 0 d
O3 O2- 12 k 0.5043 0.0086 0.1502 1. 0 d
O4 O2- 4 e 0. 0. 0.1488 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0562 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 0.33 0 d
Ni2 Ni2+ 4 f 0.3333 0.6667 0.0274 0.33 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
O2- -2.000
Ni2+ 2.000
|
1001681.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001681
loop_
_publ_author_name
'Chahboun, H'
'Groult, D'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
$-beta Nb P O5 and $-beta Ta P O5: Bronzoids, second members of the
monophosphate tungsten bronze series (P O2)4 (W O3)2M
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 331
_journal_page_last 342
_journal_paper_doi 10.1016/0022-4596(86)90105-2
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'Ta P O5'
_chemical_formula_sum 'O5 P Ta'
_chemical_name_systematic 'Tantalum phosphorus pentoxide - $-beta'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 120.4
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.07(1)
_cell_length_b 5.281(4)
_cell_length_c 13.24(1)
_cell_volume 788.2
_exptl_crystal_density_meas 4.86
_refine_ls_R_factor_all 0.075
_cod_database_code 1001681
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 e 0.4323(6) 0.248(1) 0.3007(9) 1. 0 d
Ta2 Ta5+ 4 e 0.9389(7) 0.249(1) 0.1327(7) 1. 0 d
P1 P5+ 4 e 0.150(2) 0.25 0.053(2) 1. 0 d
P2 P5+ 4 e 0.652(3) 0.25 0.084(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.25 1. 0 d
O2 O2- 4 e 0.5 0.5 0.25 1. 0 d
O3 O2- 4 e 0.878(5) 0. 0.016(6) 1. 0 d
O4 O2- 4 e 0.878(6) 0.5 0.018(7) 1. 0 d
O5 O2- 4 e 0.378(5) 0.5 0.377(8) 1. 0 d
O6 O2- 4 e 0.377(5) 0. 0.377(7) 1. 0 d
O7 O2- 4 e 0.787(5) 0.25 0.133(4) 1. 0 d
O8 O2- 4 e 0.279(5) 0.25 0.154(4) 1. 0 d
O9 O2- 4 e 0.597(5) 0.25 0.452(4) 1. 0 d
O10 O2- 4 e 0.078(5) 0.25 0.117(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
P5+ 5.000
O2- -2.000
|
1001682.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001682.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001682
loop_
_publ_author_name
'Kahn, A'
'Agafonov, V'
'Michel, D'
'Perez Y Jorba, M'
_publ_section_title
;
New gallium germanates with tunnel structures $-alpha Ga4 Ge O8 and Ga4
Ge3 O12
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 377
_journal_page_last 382
_journal_paper_doi 10.1016/0022-4596(86)90111-8
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'Ga4 (Ge O8)'
_chemical_formula_sum 'Ga4 Ge O8'
_chemical_name_systematic 'Tetragallium germanate - $-alpha'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 125.06(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.169(3)
_cell_length_b 3.005(1)
_cell_length_c 9.414(2)
_cell_volume 281.8
_exptl_crystal_density_meas 5.5(10)
_refine_ls_R_factor_all 0.029
_cod_database_code 1001682
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 2 a 0. 0. 0. 1. 0 d
Ga1 Ga3+ 4 i 0.7576(1) 0. 0.3596(1) 1. 0 d
Ga2 Ga3+ 4 i 0.4621(1) 0. 0.2809(1) 1. 0 d
O1 O2- 4 i 0.1627(5) 0. 0.2183(7) 1. 0 d
O2 O2- 4 i 0.6446(5) 0. 0.4618(7) 1. 0 d
O3 O2- 4 i 0.4403(6) 0. 0.0738(7) 1. 0 d
O4 O2- 4 i 0.8912(6) 0. 0.3064(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Ga3+ 3.000
O2- -2.000
|
1001683.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001683
loop_
_publ_author_name
'Leclaire, A'
'Chahboun, H'
'Groult, D'
'Raveau, B'
_publ_section_title
;
V3 P5 Si O19, a vanadosilicophospahte built up from V2 O9 octahedra
clusters
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 168
_journal_page_last 177
_journal_paper_doi 10.1016/0022-4596(86)90051-4
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'V3 (Si P5 O19)'
_chemical_formula_sum 'O19 P5 Si V3'
_chemical_name_systematic 'Trivanadium(III) silicopentaphosphate'
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 14.4671(11)
_cell_length_b 14.4671(11)
_cell_length_c 7.4605(2)
_cell_volume 1352.3
_refine_ls_R_factor_all 0.047
_cod_database_code 1001683
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V3+ 6 c 0.3450(1) 0.3210(1) 0.05614 1. 0 d
V2 V3+ 6 c 0.3393(1) 0.3248(1) 0.4445(2) 1. 0 d
P1 P5+ 6 c 0.2119(1) 0.4334(1) 0.2492(5) 1. 0 d
P2 P5+ 6 c 0.5163(1) 0.0961(1) 0.2608(4) 1. 0 d
P3 P5+ 6 c 0.2334(1) 0.0841(1) 0.2505(5) 1. 0 d
P4 P5+ 2 a 0. 0. 0.2911(6) 1. 0 d
Si1 Si4+ 2 b -0.3333 0.3333 0.2177(4) 1. 0 d
Si2 Si4+ 2 b 0.3333 -0.3333 0.2975(4) 1. 0 d
O1 O2- 6 c 0.3043(3) 0.2070(3) 0.2510(12) 1. 0 d
O2 O2- 6 c 0.4599(3) 0.3974(3) 0.2532(13) 1. 0 d
O3 O2- 6 c 0.2664(3) 0.3654(3) 0.2452(11) 1. 0 d
O4 O2- 6 c 0.2449(7) 0.0415(6) 0.0741(12) 1. 0 d
O5 O2- 6 c 0.2475(6) 0.0319(6) 0.4169(10) 1. 0 d
O6 O2- 6 c 0.2672(6) -0.1423(6) 0.0838(11) 1. 0 d
O7 O2- 6 c 0.2688(5) -0.1571(5) 0.4231(10) 1. 0 d
O8 O2- 6 c 0.4587(6) 0.0742(5) 0.0866(13) 1. 0 d
O9 O2- 6 c 0.4489(5) 0.0504(4) 0.4227(10) 1. 0 d
O10 O2- 6 c 0.2449(3) -0.3063(3) 0.2223(6) 1. 0 d
O11 O2- 6 c -0.4227(3) 0.2194(3) 0.2975(7) 1. 0 d
O12 O2- 2 a 0. 0. -0.0019(49) 1. 0 d
O13 O2- 6 c 0.1185(3) 0.0677(3) 0.2527(26) 1. 0 d
O14 O2- 2 b -0.3333 0.3333 0.0080(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001684.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001684
loop_
_publ_author_name
'Ennaciri, A'
'Kahn, A'
'Michel, D'
_publ_section_title
;
Crystal structures of Hf Ge O4 and Th Ge O4 germanates
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 105
_journal_page_last 109
_journal_paper_doi 10.1016/0022-5088(86)90481-9
_journal_volume 124
_journal_year 1986
_chemical_formula_structural 'Hf (Ge O4)'
_chemical_formula_sum 'Ge Hf O4'
_chemical_name_systematic 'Hafnium germanate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.862(1)
_cell_length_b 4.862(1)
_cell_length_c 10.497(2)
_cell_volume 248.1
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1001684
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 4 a 0. 0. 0. 1. 0 d
Hf1 Hf4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.2678(7) 0.1739(6) 0.0831(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Hf4+ 4.000
O2- -2.000
|
1001685.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001685
loop_
_publ_author_name
'Ennaciri, A'
'Kahn, A'
'Michel, D'
_publ_section_title
;
Crystal structures of Hf Ge O4 and Th Ge O4 germanates
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 105
_journal_page_last 109
_journal_paper_doi 10.1016/0022-5088(86)90481-9
_journal_volume 124
_journal_year 1986
_chemical_formula_structural 'Th (Ge O4)'
_chemical_formula_sum 'Ge O4 Th'
_chemical_name_systematic 'Thorium germanate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.145(1)
_cell_length_b 5.145(1)
_cell_length_c 10.531(2)
_cell_volume 278.8
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1001685
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 4 a 0. 0. 0. 1. 0 d
Th1 Th4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.2548(8) 0.1493(8) 0.0787(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Th4+ 4.000
O2- -2.000
|
1001686.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001686
loop_
_publ_author_name
'Ennaciri, A'
'Kahn, A'
'Michel, D'
_publ_section_title
;
Crystal structures of Hf Ge O4 and Th Ge O4 germanates
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 105
_journal_page_last 109
_journal_paper_doi 10.1016/0022-5088(86)90481-9
_journal_volume 124
_journal_year 1986
_chemical_formula_structural 'Th (Ge O4)'
_chemical_formula_sum 'Ge O4 Th'
_chemical_name_systematic 'Thorium germanate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.230(1)
_cell_length_b 7.230(1)
_cell_length_c 6.539(1)
_cell_volume 341.8
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1001686
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 4 b 0. 0. 0.5 1. 0 d
Th1 Th4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 h 0. 0.1803(11) 0.3214(21) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Th4+ 4.000
O2- -2.000
|
1001687.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001687
loop_
_publ_author_name
'De Roy, M E'
'Besse, J P'
'Chevalier, R'
'Gasperin, M'
_publ_section_title
;
Synthese et structure cristalline de Na V6 O11
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 185
_journal_page_last 189
_journal_paper_doi 10.1016/0022-4596(87)90353-7
_journal_volume 67
_journal_year 1987
_chemical_formula_structural 'Na V6 O11'
_chemical_formula_sum 'Na O11 V6'
_chemical_name_systematic 'Sodium vanadium oxide (1/6/11)'
_space_group_IT_number 190
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 190
_symmetry_space_group_name_Hall 'P -6c -2c'
_symmetry_space_group_name_H-M 'P -6 2 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.699(1)
_cell_length_b 5.699(1)
_cell_length_c 13.07(1)
_cell_volume 367.6
_refine_ls_R_factor_all 0.036
_cod_database_code 1001687
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,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
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
V1 V3+ 12 i 0.5050(9) 0.0135(2) .0000(3) 0.5 0 d
V2 V4+ 2 c 0.3333 0.6667 0.25 1. 0 d
V3 V4+ 4 e 0. 0. 0.1477(1) 1. 0 d
Na1 Na1+ 2 d 0.6667 0.3333 0.25 1. 0 d
O1 O2- 12 i 0.3408(5) 0.173(1) 0.0804(2) 1. 0 d
O2 O2- 6 h 0.147(3) 0.3051(6) 0.25 1. 0 d
O3 O2- 4 f 0.3333 0.6667 0.0902(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
V4+ 4.000
Na1+ 1.000
O2- -2.000
|
1001688.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001688
loop_
_publ_author_name
'Michel, C'
'Er Rakho, L'
'Hervieu, M'
'Pannetier, J'
'Raveau, B'
_publ_section_title
;
Ba La4 Cu5 O13+d, an oxygen-deficient perovskite built pu from corner-
sharing Cu O6 octahedra and Cu O5 pyramids
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 143
_journal_page_last 152
_journal_paper_doi 10.1016/0022-4596(87)90297-0
_journal_volume 68
_journal_year 1987
_chemical_formula_structural 'Ba La4 Cu5 O13.16'
_chemical_formula_sum 'Ba Cu5 La4 O13.16'
_chemical_name_systematic 'Barium lanthanum copper oxide (1/4/5/13.16)'
_space_group_IT_number 83
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 83
_symmetry_space_group_name_Hall '-P 4'
_symmetry_space_group_name_H-M 'P 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.6475(1)
_cell_length_b 8.6475(1)
_cell_length_c 3.8594(1)
_cell_volume 288.6
_refine_ls_R_factor_all 0.044
_cod_database_code 1001688
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0088(38) 0. 0. 0.0088(38) 0. 0.007(6)
O1 0.0260(44) 0. 0. 0.0260(44) 0. 0.0007(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 1 d 0.5 0.5 0.5 1. 0 d
La1 La3+ 4 k 0.1262(3) 0.2789(4) 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 j 0.4154(4) 0.1718(3) 0. 1. 0 d
O1 O2- 1 b 0. 0. 0.5 1. 0 d
O2 O2- 2 e 0. 0.5 0. 0.06(2) 0 d
O3 O2- 4 j 0.2697(6) 0.3905(6) 0. 1. 0 d
O4 O2- 4 j 0.2267(6) 0.0650(6) 0. 1. 0 d
O5 O2- 4 k 0.4157(6) 0.1559(5) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.460
O2- -2.000
|
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