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1001489.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001489
loop_
_publ_author_name
'Huve, M'
'Michel, C'
'Martin, C'
'Hervieu, M'
'Maignan, A'
'Provost, J'
'Raveau, B'
_publ_section_title
;
The "1201"-phase of the "Tl-Sr-La-Cu-O" system. Homogeneity range,
structure and superconductivity
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 214
_journal_page_last 226
_journal_paper_doi 10.1016/0921-4534(91)90030-3
_journal_volume 179
_journal_year 1991
_chemical_formula_structural 'Tl (Sr La0.7 Tl0.3) Cu O5'
_chemical_formula_sum 'Cu La0.7 O5 Sr Tl1.3'
_chemical_name_systematic
;
Thallium(III) strontium lanthanum copper oxide (1.3/1/0.7/1/5)
;
_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 3.7713(1)
_cell_length_b 3.7713(1)
_cell_length_c 8.8676(2)
_cell_volume 126.1
_refine_ls_R_factor_all 0.086
_cod_original_formula_sum 'Cu La.7 O5 Sr Tl1.3'
_cod_database_code 1001489
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 1 b 0. 0. 0.5 1. 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2044(2) 0.5 0 d
La1 La3+ 2 h 0.5 0.5 0.2044(2) 0.35 0 d
Tl2 Tl3+ 2 h 0.5 0.5 0.2044(2) 0.15 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.281(2) 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 2 f 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001490.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001490
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.91 Ca0.09) Ba2 (Cu0.91 Fe0.09) Cu2 O7.01
;
_chemical_formula_sum 'Ba2 Ca0.09 Cu2.91 Fe0.09 O7.01 Y0.91'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/7)
;
_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 3.8602(1)
_cell_length_b 3.8602(1)
_cell_length_c 11.6646(5)
_cell_volume 173.8
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'Ba2 Ca.09 Cu2.91 Fe.09 O7.01 Y.91'
_cod_database_code 1001490
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 0.91 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.09 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1857(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.91 0 d
Fe1 Fe3+ 1 a 0. 0. 0. 0.09 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3566(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3771(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1579(3) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.505(15) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.350
Fe3+ 3.000
O2- -2.000
|
1001491.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001491
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.88 Ca0.12) Ba2 (Cu0.88 Fe0.12) Cu2 O6.98
;
_chemical_formula_sum 'Ba2 Ca0.12 Cu2.88 Fe0.12 O6.98 Y0.88'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/6.98)
;
_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 3.8604(1)
_cell_length_b 3.8604(1)
_cell_length_c 11.6725(5)
_cell_volume 174.0
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'Ba2 Ca.12 Cu2.88 Fe.12 O6.98 Y.88'
_cod_database_code 1001491
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 0.88 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.12 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1863(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.88 0 d
Fe1 Fe3+ 1 a 0. 0. 0. 0.12 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3571(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3770(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1578(3) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.490(15) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.330
Fe3+ 3.000
O2- -2.000
|
1001492.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001492
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.85 Ca0.15) Ba2 (Cu0.85 Fe0.15) Cu2 O7.12
;
_chemical_formula_sum 'Ba2 Ca0.15 Cu2.85 Fe0.15 O7.12 Y0.85'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/7.1)
;
_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 3.8608(1)
_cell_length_b 3.8608(1)
_cell_length_c 11.6653(3)
_cell_volume 173.9
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Ba2 Ca.15 Cu2.85 Fe.15 O7.12 Y.85'
_cod_database_code 1001492
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 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.15 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1873(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.85 0 d
Fe1 Fe3+ 1 a 0. 0. 0. 0.15 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3578(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3764(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1553(2) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.56(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.435
Fe3+ 3.000
O2- -2.000
|
1001493.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001493
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.76 Ca0.24) Ba2 (Cu0.76 Fe0.24) Cu2 O7.04
;
_chemical_formula_sum 'Ba2 Ca0.24 Cu2.76 Fe0.24 O7.04 Y0.76'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.8/0.2/2/2.8/0.2/7)
;
_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 3.8637(1)
_cell_length_b 3.8637(1)
_cell_length_c 11.6899(4)
_cell_volume 174.5
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Ba2 Ca.24 Cu2.76 Fe.24 O7.04 Y.76'
_cod_database_code 1001493
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 0.76 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.24 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1892(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.76 0 d
Fe1 Fe3+ 1 a 0. 0. 0. 0.24 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3588(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3761(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1551(3) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.520(15) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.391
Fe3+ 3.000
O2- -2.000
|
1001494.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001494
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural '(Y0.91 Ca0.09) Ba2 Cu (Cu0.955 Fe0.045)2 O6'
_chemical_formula_sum 'Ba2 Ca0.09 Cu2.91 Fe0.09 O6 Y0.91'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8588(1)
_cell_length_b 3.8588(1)
_cell_length_c 11.8199(3)
_cell_volume 176.0
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Ba2 Ca.09 Cu2.91 Fe.09 O6 Y.91'
_cod_database_code 1001494
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 0.91 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.09 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1952(2) 1. 0 d
Cu1 Cu1+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3611(2) 0.955 0 d
Fe1 Fe3+ 2 g 0. 0. 0.3611(2) 0.045 0 d
O1 O2- 4 i 0. 0.5 0.3783(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1526(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu1+ 1.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001495.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001495
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural '(Y0.76 Ca0.24) Ba2 Cu (Cu0.88 Fe0.12)2 O6'
_chemical_formula_sum 'Ba2 Ca0.24 Cu2.76 Fe0.24 O6 Y0.76'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.8/0.2/2/2.8/0.2/6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8616(1)
_cell_length_b 3.8616(1)
_cell_length_c 11.8163(3)
_cell_volume 176.2
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'Ba2 Ca.24 Cu2.76 Fe.24 O6 Y.76'
_cod_database_code 1001495
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 0.76 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.24 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1957(2) 1. 0 d
Cu1 Cu1+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3610(2) 0.88 0 d
Fe1 Fe3+ 2 g 0. 0. 0.3610(2) 0.12 0 d
O1 O2- 4 i 0. 0.5 0.3775(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.1526(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu1+ 1.000
Cu2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001496.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001496
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.91 Ca0.09) Ba2 Cu (Cu0.955 Fe0.045)2 O7.05
;
_chemical_formula_sum 'Ba2 Ca0.09 Cu2.91 Fe0.09 O7.05 Y0.91'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/7.1)
;
_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 3.8227(1)
_cell_length_b 3.8227(1)
_cell_length_c 11.6689(3)
_cell_volume 170.5
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Ba2 Ca.09 Cu2.91 Fe.09 O7.05 Y.91'
_cod_database_code 1001496
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 0.91 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.09 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1846(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3549(1) 0.955 0 d
Fe1 Fe3+ 2 q 0. 0. 0.3549(1) 0.045 0 d
O1 O2- 2 r 0. 0.5 0.3782(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3771(2) 1. 0 d
O3 O2- 2 q 0. 0. 0.1587(2) 1. 0 d
O4 O2- 1 b 0.5 0. 0. 0.92(2) 0 d
O5 O2- 1 e 0. 0.5 0. 0.13(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.371
Fe3+ 3.000
O2- -2.000
|
1001497.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001497
loop_
_publ_author_name
'Suard, E'
'Caignaert, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0921-4534(91)90515-Z
_journal_volume 182
_journal_year 1991
_chemical_formula_structural
;
(Y0.76 Ca0.24) Ba2 Cu (Cu0.88 Fe0.12)2 O7.07
;
_chemical_formula_sum 'Ba2 Ca0.24 Cu2.76 Fe0.24 O7.07 Y0.76'
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.8/0.2/2/2.8/0.2/7.1)
;
_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 3.8263(1)
_cell_length_b 3.8263(1)
_cell_length_c 11.6643(3)
_cell_volume 170.8
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Ba2 Ca.24 Cu2.76 Fe.24 O7.07 Y.76'
_cod_database_code 1001497
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 0.76 0 d
Ca1 Ca2+ 1 h 0.5 0.5 0.5 0.24 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3544(2) 0.88 0 d
Fe1 Fe3+ 2 q 0. 0. 0.3544(2) 0.12 0 d
O1 O2- 2 r 0. 0.5 0.3766(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3760(3) 1. 0 d
O3 O2- 2 q 0. 0. 0.1592(2) 1. 0 d
O4 O2- 1 b 0.5 0. 0. 0.93(2) 0 d
O5 O2- 1 e 0. 0.5 0. 0.14(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.413
Fe3+ 3.000
O2- -2.000
|
1001498.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001498
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A mixed valence vanadium phosphate with a tunnel structure:
Rb~6~V~6~P~6~O~31~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 274
_journal_page_last 280
_journal_paper_doi 10.1016/0022-4596(91)90192-K
_journal_volume 94
_journal_year 1991
_chemical_formula_structural 'Rb6 (V6 P6 O31)'
_chemical_formula_sum 'O31 P6 Rb6 V6'
_chemical_name_systematic 'Rubidium tecto-vanadatophosphate *'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.0656(4)
_cell_length_b 13.4988(8)
_cell_length_c 14.4198(9)
_cell_volume 1375.3
_refine_ls_R_factor_all 0.049
_cod_database_code 1001498
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
Rb1 Rb1+ 8 d 0.0962(1) 0.00833(8) 0.16277(6) 1. 0 d
Rb2 Rb1+ 4 c 0.1080(2) 0.25 0.99396(9) 1. 0 d
V1 V4+ 8 d 0.1492(2) 0.1246(1) 0.4231(1) 1. 0 d
V2 V4+ 4 c 0.2598(3) 0.75 0.2401(1) 1. 0 d
P1 P5+ 8 d 0.0421(3) 0.8999(2) 0.3809(1) 1. 0 d
P2 P5+ 4 c 0.3523(8) 0.25 0.2603(4) 0.5 0 d
P3 P5+ 4 c 0.2637(8) 0.25 0.2402(4) 0.5 0 d
O1 O2- 8 d 0.3235(9) 0.0684(6) 0.4716(4) 1. 0 d
O2 O2- 4 c 0.205(1) 0.25 0.4560(6) 1. 0 d
O3 O2- 8 d 0.0275(8) 0.0124(5) 0.3586(4) 1. 0 d
O4 O2- 8 d -0.0551(8) 0.1170(5) 0.5138(4) 1. 0 d
O5 O2- 8 d 0.2645(9) 0.1569(5) 0.2972(5) 1. 0 d
O6 O2- 4 c 0.045(1) 0.75 0.2000(6) 1. 0 d
O7 O2- 8 d 0.3646(8) 0.6477(5) 0.1590(4) 1. 0 d
O8 O2- 8 d 0.2219(8) 0.6432(5) 0.3364(4) 1. 0 d
O9 O2- 4 c 0.390(2) 0.25 0.1582(7) 1. 0 d
O10 O2- 4 c 0.058(3) 0.25 0.190(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
V4+ 4.333
P5+ 5.000
O2- -2.000
|
1001499.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001499
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Raveau, B'
'Li, S'
'Greaney, M'
'Fine, S'
'Potenza, J'
'Greenblatt, M'
_publ_section_title
;
SrTl~2~O~4~, a semi-metal with the CaFe~2~O~4~ structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 123
_journal_page_last 128
_journal_paper_doi 10.1016/0025-5408(91)90001-3
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Sr (Tl2 O4)'
_chemical_formula_sum 'O4 Sr Tl2'
_chemical_name_systematic 'Strontium dithallate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0411(2)
_cell_length_b 11.6975(5)
_cell_length_c 3.4006(5)
_cell_volume 399.4
_refine_ls_R_factor_all 0.062
_cod_database_code 1001499
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
Tl1 Tl3+ 4 c 0.4225(3) 0.6080(2) 0.25 1. 0 d
Tl2 Tl3+ 4 c 0.4215(2) 0.1096(2) 0.25 1. 0 d
Sr1 Sr2+ 4 c 0.7536(5) 0.6254(4) 0.25 1. 0 d
O1 O2- 4 c 0.2140(25) 0.169(2) 0.25 1. 0 d
O2 O2- 4 c 0.1298(23) 0.4721(21) 0.25 1. 0 d
O3 O2- 4 c 0.5354(25) 0.7792(21) 0.25 1. 0 d
O4 O2- 4 c 0.4186(25) 0.4223(19) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1001500.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001500
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A niobium phosphate with a nasicon structure: Na~0.5~Nb~2~(PO~4~)~3~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 207
_journal_page_last 211
_journal_paper_doi 10.1016/0025-5408(91)90011-A
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Na0.5 Nb2 (P O4)3'
_chemical_formula_sum 'Na0.5 Nb2 O12 P3'
_chemical_name_systematic 'Sodium niobium phosphate (0.5/2/3)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.7362(9)
_cell_length_b 8.7362(9)
_cell_length_c 22.093(2)
_cell_volume 1460.3
_refine_ls_R_factor_all 0.029
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'Na.5 Nb2 O12 P3'
_cod_database_code 1001500
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 Nb4+ 12 c 0. 0. 0.14377(2) 1. 0 d
Na1 Na1+ 6 b 0. 0. 0. 0.5 0 d
P1 P5+ 18 e 0.2882(1) 0. 0.25 1. 0 d
O1 O2- 36 f 0.0202(3) 0.2006(3) 0.1932(1) 1. 0 d
O2 O2- 36 f 0.1949(3) 0.1696(3) 0.0881(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.250
Na1+ 1.000
P5+ 5.000
O2- -2.000
|
1001501.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001501
loop_
_publ_author_name
'Benloucif, R'
'Nguyen, N'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
The solid solution Nd~2-x~Y~x~BaNiO~5~, a progressive transition from a
tridimensional to an unidimensional anti-ferromagnetic state
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 213
_journal_page_last 218
_journal_paper_doi 10.1016/0025-5408(91)90012-B
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Y2 Ba (Ni O5)'
_chemical_formula_sum 'Ba Ni O5 Y2'
_chemical_name_systematic 'Diyttrium barium niccolate'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.760(1)
_cell_length_b 5.762(1)
_cell_length_c 11.339(1)
_cell_volume 245.7
_refine_ls_R_factor_all 0.053
_cod_database_code 1001501
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
Y1 Y3+ 4 j 0.5 0. 0.7022(1) 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ni1 Ni2+ 2 c 0.5 0.5 0. 1. 0 d
O1 O2- 8 l 0. 0.7599(12) 0.3504(5) 1. 0 d
O2 O2- 2 d 0.5 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1001502.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001502
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed
tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 245
_journal_page_last 252
_journal_paper_doi 10.1016/0254-0584(92)90232-W
_journal_volume 30
_journal_year 1992
_chemical_formula_structural 'Li2 Zr (Te O6)'
_chemical_formula_sum 'Li2 O6 Te Zr'
_chemical_name_systematic 'Dilithium zirconium tellurate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3'
_symmetry_space_group_name_H-M 'R 3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.172(2)
_cell_length_b 5.172(2)
_cell_length_c 13.847(6)
_cell_volume 320.8
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1001502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 3 a 0. 0. 0.29(1) 1. 0 d
Li2 Li1+ 3 a 0. 0. 0.76(1) 1. 0 d
Zr1 Zr4+ 3 a 0. 0. 0.993(1) 1. 0 d
Te1 Te6+ 3 a 0. 0. 0.500(1) 1. 0 d
O1 O2- 9 b 0.049(2) 0.355(3) 0.077(1) 1. 0 d
O2 O2- 9 b 0.652(2) 0.962(2) 0.576(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zr4+ 4.000
Te6+ 6.000
O2- -2.000
|
1001503.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001503
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed
tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 245
_journal_page_last 252
_journal_paper_doi 10.1016/0254-0584(92)90232-W
_journal_volume 30
_journal_year 1992
_chemical_formula_structural 'Li2 Zr (Te O6)'
_chemical_formula_sum 'Li2 O6 Te Zr'
_chemical_name_systematic 'Dilithium zirconium tellurate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3'
_symmetry_space_group_name_H-M 'R 3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.1732(25)
_cell_length_b 5.1732(5)
_cell_length_c 13.8508(7)
_cell_volume 321.0
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1001503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 3 a 0. 0. 0.286(4) 1. 0 d
Li2 Li1+ 3 a 0. 0. 0.765(3) 1. 0 d
Zr1 Zr4+ 3 a 0. 0. 0.0002(6) 1. 0 d
Te1 Te6+ 3 a 0. 0. 0.4942(5) 1. 0 d
O1 O2- 9 b 0.056(4) 0.360(4) 0.071(1) 1. 0 d
O2 O2- 9 b 0.646(3) 0.960(4) 0.577(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zr4+ 4.000
Te6+ 6.000
O2- -2.000
|
1001504.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001504
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed
tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 245
_journal_page_last 252
_journal_paper_doi 10.1016/0254-0584(92)90232-W
_journal_volume 30
_journal_year 1992
_chemical_formula_structural 'Li1.75 (Zr0.75 Nb0.25) Te O6'
_chemical_formula_sum 'Li1.75 Nb0.25 O6 Te Zr0.75'
_chemical_name_systematic
;
Lithium zirconium niobium tellurium(VI) oxide (1.75/.75/.25/1/6)
;
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3'
_symmetry_space_group_name_H-M 'R 3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.167(2)
_cell_length_b 5.167(2)
_cell_length_c 13.795(6)
_cell_volume 319.0
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_original_formula_sum 'Li1.75 Nb.25 O6 Te Zr.75'
_cod_database_code 1001504
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 3 a 0. 0. 0.30(1) 0.95 0 d
Li2 Li1+ 3 a 0. 0. 0.76(2) 0.8 0 d
Zr1 Zr4+ 3 a 0. 0. 0.989(1) 0.75 0 d
Nb1 Nb5+ 3 a 0. 0. 0.989(1) 0.25 0 d
Te1 Te6+ 3 a 0. 0. 0.501(4) 1. 0 d
O1 O2- 9 b 0.049(2) 0.351(8) 0.084(9) 1. 0 d
O2 O2- 9 b 0.655(5) 0.962(4) 0.575(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zr4+ 4.000
Nb5+ 5.000
Te6+ 6.000
O2- -2.000
|
1001505.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001505
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed
tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 245
_journal_page_last 252
_journal_paper_doi 10.1016/0254-0584(92)90232-W
_journal_volume 30
_journal_year 1992
_chemical_formula_structural 'Li1.75 Nb1.75 Te0.25 O6'
_chemical_formula_sum 'Li1.75 Nb1.75 O6 Te0.25'
_chemical_name_systematic
;
Lithium niobium tellurium(VI) oxide (1.75/1.75/0.25/6)
;
_space_group_IT_number 161
_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 3
_cell_length_a 5.148(3)
_cell_length_b 5.148(3)
_cell_length_c 13.763(8)
_cell_volume 315.9
_refine_ls_R_factor_all 0.047
_cod_original_sg_symbol_H-M 'R 3 c H'
_cod_original_formula_sum 'Li1.75 Nb1.75 O6 Te.25'
_cod_database_code 1001505
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 6 a 0. 0. 0.29(1) 0.875 0 d
Nb1 Nb5+ 6 a 0. 0. 0.984(1) 0.875 0 d
Te1 Te6+ 6 a 0. 0. 0.984(1) 0.125 0 d
O1 O2- 18 b 0.063(2) 0.369(1) 0.683(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Nb5+ 5.000
Te6+ 6.000
O2- -2.000
|
1001506.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001506
loop_
_publ_author_name
'Lucas, S'
'Caignaert, V'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
The layered cuprates Sr~2-x~Ln~1+x~Cu~2~O~6-d~: a structure built up
from the two limit structures Sr~2~LnCu~2~O~6~ and Sr~6~Ln~3~Cu~6~O~17~
(Ln=Pr,Y)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 399
_journal_page_last 409
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Sr2 Pr Cu2 O5.667'
_chemical_formula_sum 'Cu2 O5.667 Pr Sr2'
_chemical_name_systematic
;
Strontium praseodymium copper oxide (2/1/2/5.7)
;
_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 6
_cell_length_a 3.7626(1)
_cell_length_b 11.5157(4)
_cell_length_c 20.1199(7)
_cell_volume 871.8
_refine_ls_R_factor_all 0.05
_cod_database_code 1001506
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
Pr1 Pr3+ 2 a 0. 0. 0. 1. 0 d
Sr1 Sr2+ 4 g 0. 0.3005(5) 0. 0.27(4) 0 d
Pr2 Pr3+ 4 g 0. 0.3005(5) 0. 0.73(4) 0 d
Sr2 Sr2+ 4 i 0. 0. 0.1968(3) 0.73(4) 0 d
Pr3 Pr3+ 4 i 0. 0. 0.1968(3) 0.27(4) 0 d
Sr3 Sr2+ 8 l 0. 0.3229(3) 0.1772(2) 1. 0 d
Cu1 Cu2+ 4 i 0. 0. 0.5881(3) 1. 0 d
Cu2 Cu2+ 8 l 0. 0.3517(3) 0.6007(2) 1. 0 d
O1 O2- 8 l 0. 0.1614(4) 0.4152(2) 1. 0 d
O2 O2- 8 l 0. 0.1361(3) 0.0976(2) 1. 0 d
O3 O2- 4 i 0. 0. 0.6849(3) 1. 0 d
O4 O2- 8 l 0. 0.3482(4) 0.7012(2) 1. 0 d
O5 O2- 4 h 0. 0.3668(5) 0.5 1. 0 d
O6 O2- 4 f 0.295(4) 0. 0.5 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Sr2+ 2.000
Cu2+ 2.167
O2- -2.000
|
1001507.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001507
loop_
_publ_author_name
'Leclaire, A.'
'Guerioune, M.'
'Borel, M. M.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
Insertion of potassium in the \a-K~4~Nb~8~P~5~O~34~ structure: the
niobium phosphates \a-K~5~Nb~8-x~M~x~P~5~O~34~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 473
_journal_page_last 483
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'K5 Nb7.2 Al0.8 (P5 O34)'
_chemical_formula_sum 'Al0.8 K5 Nb7.2 O34 P5'
_chemical_name_systematic 'Potassium niobium aluminium phosphate *'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 124.94(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.747(2)
_cell_length_b 6.446(1)
_cell_length_c 20.588(3)
_cell_volume 1495.5
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'Al.8 K5 Nb7.2 O34 P5'
_cod_database_code 1001507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 g 0.1999(2) -0.0253(5) 0.0676(2) 0.378 0 d
Al1 Al3+ 4 g 0.1999(2) -0.0253(5) 0.0676(2) 0.042 0 d
Nb2 Nb5+ 4 g 0.1513(2) -0.0167(4) 0.0541(1) 0.522 0 d
Al2 Al3+ 4 g 0.1513(2) -0.0167(4) 0.0541(1) 0.058 0 d
Nb3 Nb5+ 4 g 0.24595(9) .0000(2) 0.26820(6) 0.9 0 d
Al3 Al3+ 4 g 0.24595(9) .0000(2) 0.26820(6) 0.1 0 d
Nb4 Nb5+ 4 g 0.5459(1) 0.7821(2) 0.35557(7) 0.9 0 d
Al4 Al3+ 4 g 0.5459(1) 0.7821(2) 0.35557(7) 0.1 0 d
Nb5 Nb5+ 4 g 0.7521(1) 0.7755(2) 0.56867(6) 0.9 0 d
Al5 Al3+ 4 g 0.7521(1) 0.7755(2) 0.56867(6) 0.1 0 d
P1 P5+ 2 e 0. 0.1551(9) 0.25 1. 0 d
P2 P5+ 4 g 0.2195(3) 0.4955(7) 0.0519(2) 1. 0 d
P3 P5+ 4 g 0.3068(3) 0.4999(7) 0.3196(2) 1. 0 d
K1 K1+ 2 f 0.5 0.2818(9) 0.25 1. 0 d
K2 K1+ 4 g 0.4279(4) 0.7403(8) 0.5221(3) 1. 0 d
K3 K1+ 4 g 0.0046(9) 0.659(2) 0.1357(6) 0.62 0 d
K4 K1+ 4 g 0.041(1) 0.523(4) 0.1297(6) 0.38 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 g 0.1939(9) -0.017(2) 0.1638(6) 1. 0 d
O3 O2- 4 g 0.3494(9) -0.017(3) 0.1229(6) 1. 0 d
O4 O2- 4 g 0.1748(8) -0.051(2) -0.0330(5) 1. 0 d
O5 O2- 4 g 0.1712(8) 0.285(2) 0.0569(5) 1. 0 d
O6 O2- 4 g 0.1484(8) 0.668(2) 0.0601(5) 1. 0 d
O7 O2- 4 g 0.4098(7) -0.032(2) 0.3195(5) 1. 0 d
O8 O2- 4 g 0.2774(7) 0.036(2) 0.3796(5) 1. 0 d
O9 O2- 4 g 0.0730(8) 0.018(2) 0.2324(5) 1. 0 d
O10 O2- 4 g 0.2492(8) 0.313(2) 0.2642(5) 1. 0 d
O11 O2- 4 g 0.2274(7) 0.689(2) 0.2750(5) 1. 0 d
O12 O2- 4 g 0.6032(8) 0.783(2) 0.4713(5) 1. 0 d
O13 O2- 4 g 0.4315(8) 0.532(2) 0.3413(5) 1. 0 d
O14 O2- 4 g 0.6471(7) 0.513(2) 0.3828(5) 1. 0 d
O15 O2- 2 f 0.5 0.734(3) 0.25 1. 0 d
O16 O2- 4 g 0.6839(8) 0.537(2) 0.6038(5) 1. 0 d
O17 O2- 4 g 0.8007(8) 0.513(2) 0.5300(5) 1. 0 d
O18 O2- 4 g 0.9166(7) 0.707(2) 0.6761(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.944
Al3+ 3.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001508.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001508
loop_
_publ_author_name
'Labbe, P'
'Leligny, H'
'Raveau, B'
'Schneck, J'
'Toledano, J C'
_publ_section_title
;
X-ray structural determination of the quasi-commensurate phase of
barium sodium niobate
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 25
_journal_page_last 43
_journal_paper_doi 10.1088/0953-8984/2/1/002
_journal_volume 2
_journal_year 1989
_chemical_formula_structural 'Ba4 Na2 (Nb10 O30)'
_chemical_formula_sum 'Ba4 Na2 Nb10 O30'
_chemical_name_systematic 'Tetrabarium disodium decaniobate'
_space_group_IT_number 40
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 40
_symmetry_space_group_name_Hall 'B 2 -2b'
_symmetry_space_group_name_H-M 'B b m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 35.1869(22)
_cell_length_b 17.6202(18)
_cell_length_c 7.9876(10)
_cell_volume 4952.3
_refine_ls_R_factor_all 0.031
_cod_database_code 1001508
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2-y,z
-x,1/2+y,z
1/2+x,y,1/2+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 c 0.00073(3) 0. 0.00926(9) 0.5 0 d
Nb2 Nb5+ 8 c -0.00025(3) 0. 0.50696(9) 0.5 0 d
Nb3 Nb5+ 8 c -0.00027(3) 0.5 0.00588(9) 0.5 0 d
Nb4 Nb5+ 8 c 0.00030(3) 0.5 0.50579(9) 0.5 0 d
Nb5 Nb5+ 8 c 0.09005(2) 0.10861(5) 0.00505(6) 1. 0 d
Nb6 Nb5+ 8 c 0.09168(5) 0.10839(5) 0.50649(6) 1. 0 d
Nb7 Nb5+ 8 c 0.34177(2) 0.60823(5) 0.00510(6) 1. 0 d
Nb8 Nb5+ 8 c 0.34051(2) 0.60805(5) 0.50379(6) 1. 0 d
Nb9 Nb5+ 8 c 0.19595(2) 0.18336(4) 0.00609(6) 1. 0 d
Nb10 Nb5+ 8 c 0.19527(2) 0.18068(4) 0.50681(6) 1. 0 d
Nb11 Nb5+ 8 c 0.44570(2) 0.68216(5) 0.00245(6) 1. 0 d
Nb12 Nb5+ 8 c 0.44654(2) 0.68188(5) 0.50486(6) 1. 0 d
Na1 Na1+ 4 b 0.125 0.25 0.24961(70) 1. 0 d
Na2 Na1+ 4 b 0.125 0.25 0.75199(70) 1. 0 d
Na3 Na1+ 8 c 0.37485(3) 0.75052(7) 0.24563(100) 1. 0 d
Ba1 Ba2+ 8 c 0.00242(1) 0.17371(2) 0.25 1. 0 d
Ba2 Ba2+ 8 c -0.00513(1) 0.16921(2) 0.74843(10) 1. 0 d
Ba3 Ba2+ 8 c 0.16367(1) 0. 0.24639(12) 0.5 0 d
Ba4 Ba2+ 8 c 0.16378(1) 0. 0.74996(13) 0.5 0 d
Ba5 Ba2+ 8 c 0.41335(1) 0.5 0.24853(15) 0.5 0 d
Ba6 Ba2+ 8 c 0.41454(1) 0.5 0.74905(15) 0.5 0 d
O1 O2- 8 c 0.0370(1) 0.0802(3) -0.0451(7) 1. 0 d
O2 O2- 8 c 0.0372(2) 0.0838(4) 0.5050(5) 1. 0 d
O3 O2- 8 c 0.2877(2) 0.5812(4) 0.0055(5) 1. 0 d
O4 O2- 8 c 0.2880(1) 0.5809(3) 0.4546(7) 1. 0 d
O5 O2- 8 c 0.1077(3) 0. -0.0098(8) 0.5 0 d
O6 O2- 8 c 0.1069(2) 0. 0.4631(11) 0.5 0 d
O7 O2- 8 c 0.3583(3) 0.5 -0.0165(10) 0.5 0 d
O8 O2- 8 c 0.3583(3) 0.5 0.5001(8) 0.5 0 d
O9 O2- 8 c 0.0002(1) 0.2834(4) -0.0319(7) 1. 0 d
O10 O2- 8 c 0.0004(2) 0.2850(4) 0.5038(5) 1. 0 d
O11 O2- 8 c 0.0723(1) 0.2141(4) -0.0451(9) 1. 0 d
O12 O2- 8 c 0.0738(2) 0.2157(5) 0.4972(6) 1. 0 d
O13 O2- 8 c 0.3218(2) 0.7140(6) -0.0128(6) 1. 0 d
O14 O2- 8 c 0.3215(2) 0.7138(4) 0.4651(8) 1. 0 d
O15 O2- 8 c 0.1080(1) 0.3546(4) 0.0091(6) 1. 0 d
O16 O2- 8 c 0.1069(1) 0.3592(3) 0.4480(8) 1. 0 d
O17 O2- 8 c 0.3570(2) 0.8537(5) 0.0062(7) 1. 0 d
O18 O2- 8 c 0.3572(1) 0.8562(3) 0.4516(8) 1. 0 d
O19 O2- 8 c 0.0410(2) 0.4247(5) -0.0037(5) 1. 0 d
O20 O2- 8 c 0.0396(2) 0.4249(4) 0.4676(8) 1. 0 d
O21 O2- 8 c 0.2907(1) 0.9247(3) -0.0348(7) 1. 0 d
O22 O2- 8 c 0.2911(2) 0.9262(5) 0.4881(6) 1. 0 d
O23 O2- 8 c 0.0836(1) 0.1146(3) 0.2329(10) 1. 0 d
O24 O2- 8 c 0.3348(1) 0.6116(3) 0.7343(10) 1. 0 d
O25 O2- 8 c 0.1003(1) 0.1053(3) 0.7329(9) 1. 0 d
O26 O2- 8 c 0.3498(1) 0.6079(3) 0.2334(11) 1. 0 d
O27 O2- 8 c 0.0513(1) 0.3028(3) 0.2310(9) 1. 0 d
O28 O2- 8 c 0.2984(1) 0.8184(3) 0.2359(11) 1. 0 d
O29 O2- 8 c 0.0598(1) 0.3302(3) 0.7331(9) 1. 0 d
O30 O2- 8 c 0.3097(1) 0.8126(3) 0.7322(10) 1. 0 d
O31 O2- 8 c 0.0085(1) 0. 0.2328(12) 0.5 0 d
O32 O2- 8 c -0.0078(2) 0. 0.7347(15) 0.5 0 d
O33 O2- 8 c 0.2548(2) 0. 0.2359(20) 0.5 0 d
O34 O2- 8 c 0.2449(2) 0. 0.7356(15) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Na1+ 1.000
Ba2+ 2.000
O2- -2.000
|
1001509.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001509
loop_
_publ_author_name
'Gasperin, M'
'Rebizant, J'
'Dancausse, J'
'Meyer, D'
'Cousson, A'
_publ_section_title 'Structure de K~9~BiU~6~O~24~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2278
_journal_page_last 2279
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'K9 Bi U6 O24'
_chemical_formula_sum 'Bi K9 O24 U6'
_chemical_name_systematic 'Nonapotassium bismuth hexauranium oxide'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.631(1)
_cell_length_b 8.631(1)
_cell_length_c 8.631(1)
_cell_volume 643.0
_refine_ls_R_factor_all 0.047
_cod_database_code 1001509
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
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
U1 0.70(5) 0. 0. 0.41(3) 0. 0.41(3)
U2 0.51(5) 0. 0. 0.37(3) 0. 0.37(3)
Bi1 0.89(4) 0. 0. 0.89(4) 0. 0.89(4)
K1 1.5(1) 0.2(1) 0.2(1) 1.5(1) 0.2(1) 1.5(1)
O1 1.6(5) 0. 0. 1.7(5) 0. 0.8(5)
O2 1.4(5) 0. 0. 0.9(8) 0. 1.4(5)
O3 1.0(7) 0. 0. 1.8(5) 0. 1.8(5)
K2 2.7(4) 0. 0. 2.7(4) 0. 2.7(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
U1 U6+ 3 d 0.5 0. 0. 1. 0 d
U2 U6+ 3 c 0. 0.5 0.5 1. 0 d
Bi1 Bi3+ 1 b 0.5 0.5 0.5 1. 0 d
K1 K1+ 8 g 0.2478(3) 0.2478(3) 0.2478(3) 1. 0 d
O1 O2- 12 h 0.5 0. 0.254(1) 1. 0 d
O2 O2- 6 f 0.5 0.232(2) 0.5 1. 0 d
O3 O2- 6 e 0.282(2) 0. 0. 1. 0 d
K2 K1+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Bi3+ 3.000
K1+ 1.000
O2- -2.000
|
1001510.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001510
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of barium vanadium(III) diphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2437
_journal_page_last 2438
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Ba V2 (P2 O7)2'
_chemical_formula_sum 'Ba O14 P4 V2'
_chemical_name_systematic 'Barium divanadium(III) diphosphate'
_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 103.074(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.6213(8)
_cell_length_b 10.4685(7)
_cell_length_c 9.7063(13)
_cell_volume 1051.3
_refine_ls_R_factor_all 0.038
_cod_database_code 1001510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 d 0.25 0.25 0.5 1. 0 d
V1 V3+ 4 e 0. 0.5480(1) 0.25 1. 0 d
V2 V3+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.0606(1) 0.3105(2) 0.0571(2) 1. 0 d
P2 P5+ 8 f 0.2810(1) 0.4571(2) 0.2015(2) 1. 0 d
O1 O2- 8 f 0.0673(5) 0.3348(5) -0.0937(5) 1. 0 d
O2 O2- 8 f -0.0323(4) 0.4008(4) 0.1073(5) 1. 0 d
O3 O2- 8 f 0.0226(4) 0.1742(4) 0.0823(6) 1. 0 d
O4 O2- 8 f 0.2005(4) 0.3276(5) 0.1567(6) 1. 0 d
O5 O2- 8 f 0.3505(4) 0.4925(5) 0.0874(6) 1. 0 d
O6 O2- 8 f 0.1825(4) 0.5593(5) 0.2114(5) 1. 0 d
O7 O2- 8 f 0.3705(4) 0.4181(5) 0.3393(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001511.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001511
loop_
_publ_author_name
'Riou, D'
'Leligny, H'
'Pham, C'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
BaNiP~2~O~7~, a triclinic diphosphate with a modulated structure ofthe
displacive type
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 608
_journal_page_last 617
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Ba Ni (P2 O7)'
_chemical_formula_sum 'Ba Ni O7 P2'
_chemical_name_systematic 'Barium nickel diphosphate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 101.26(2)
_cell_angle_beta 84.48(3)
_cell_angle_gamma 89.49(3)
_cell_formula_units_Z 2
_cell_length_a 5.317(2)
_cell_length_b 7.580(4)
_cell_length_c 7.116(2)
_cell_volume 279.9
_refine_ls_R_factor_all 0.054
_cod_database_code 1001511
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.1841(1) 0.0667(7) 0.21715(7) 0.5 0 d
Ba2 Ba2+ 2 i 0.2294(1) 0.07410(7) 0.23475(7) 0.5 0 d
Ni1 Ni2+ 2 i 0.1798(3) 0.5911(2) 0.4069(2) 0.5 0 d
Ni2 Ni2+ 2 i 0.1922(3) 0.6153(2) 0.3316(2) 0.5 0 d
P1 P5+ 2 i 0.7036(5) 0.3940(3) 0.2194(4) 0.5 0 d
P2 P5+ 2 i 0.7072(6) 0.4218(4) 0.1611(4) 0.5 0 d
P3 P5+ 2 i 0.6974(4) 0.7896(3) 0.2736(2) 1. 0 d
O1 O2- 2 i 0.9250(9) 0.8013(6) 0.3934(6) 1. 0 d
O2 O2- 2 i 0.446(1) 0.7959(8) 0.3970(7) 1. 0 d
O3 O2- 2 i 0.710(1) 0.9337(9) 0.1521(7) 1. 0 d
O4 O2- 2 i 0.729(1) 0.6008(9) 0.1276(8) 1. 0 d
O5 O2- 2 i 0.908(2) 0.410(1) 0.303(1) 0.5 0 d
O6 O2- 2 i 0.886(2) 0.411(1) 0.381(1) 0.5 0 d
O7 O2- 2 i 0.772(2) 0.298(1) -0.033(1) 0.5 0 d
O8 O2- 2 i 0.794(2) 0.242(1) 0.055(1) 0.5 0 d
O9 O2- 2 i 0.5630(9) 0.6017(6) 0.722(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
P5+ 5.000
O2- -2.000
|
1001512.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001512
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
_publ_section_title
;
The defect solution
Na~7/8~(Fe^III^~7/8+x~Ti^IV^~9/8$~/2~x~Sb^V^~x~)O~4~(0<x<0.333):
Evidence of Na^I^ mobility in the tunnels of a quadruple rutile-chain
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 216
_journal_page_last 227
_journal_paper_doi 10.1016/0022-4596(91)90137-7
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Na0.875 (Fe1.175 Ti0.525 Sb0.3) O4'
_chemical_formula_sum 'Fe1.175 Na0.875 O4 Sb0.3 Ti0.525'
_chemical_name_systematic
;
Sodium iron(III) titanium antimony(V) oxide (.9/1.2/.5/.3/4)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.35
_cell_length_b 11.382
_cell_length_c 2.993
_cell_volume 318.5
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'Fe1.175 Na.875 O4 Sb.3 Ti.525'
_cod_database_code 1001512
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
Na1 Na1+ 4 c 0.398(3) 0.1018(1) 0.75 0.875 0 d
Fe1 Fe3+ 4 c 0.0227(1) 0.1203(1) 0.25 0.524 0 d
Ti1 Ti4+ 4 c 0.0227(1) 0.1203(1) 0.25 0.411 0 d
Sb1 Sb5+ 4 c 0.0227(1) 0.1203(1) 0.25 0.065 0 d
Fe2 Fe3+ 4 c 0.2341(1) 0.3406(1) 0.75 0.651 0 d
Ti2 Ti4+ 4 c 0.2341(1) 0.3406(1) 0.75 0.114 0 d
Sb2 Sb5+ 4 c 0.2341(1) 0.3406(1) 0.75 0.235 0 d
O1 O2- 4 c 0.124(2) 0.188(1) 0.75 1. 0 d
O2 O2- 4 c 0.121(1) 0.406(2) 0.25 1. 0 d
O3 O2- 4 c 0.355(3) 0.267(2) 0.25 1. 0 d
O4 O2- 4 c 0.389(1) 0.460(2) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Fe3+ 3.000
Ti4+ 4.000
Sb5+ 5.000
O2- -2.000
|
1001513.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001513
loop_
_publ_author_name
'Crespin, M'
'Landron, C'
'Odier, P'
'Bassat, J M'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Evidence for nickel-(I)-rich mixed oxide with a defect K~2~NiF~4~ type
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(92)90102-2
_journal_volume 100
_journal_year 1992
_chemical_formula_structural '(La Sr) Ni O3.43'
_chemical_formula_sum 'La Ni O3.43 Sr'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1/1/1/3.4)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8666(6)
_cell_length_b 3.7281(9)
_cell_length_c 12.644(1)
_cell_volume 182.3
_refine_ls_R_factor_all 0.036
_cod_database_code 1001513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3586(2) 0.5 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3586(2) 0.5 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.164(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
O3 O2- 2 d 0. 0.5 0. 0.43(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni2+ 1.860
O2- -2.000
|
1001514.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001514
loop_
_publ_author_name
'Crespin, M'
'Landron, C'
'Odier, P'
'Bassat, J M'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Evidence for nickel-(I)-rich mixed oxide with a defect K~2~NiF~4~ type
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 291
_journal_paper_doi 10.1016/0022-4596(92)90102-2
_journal_volume 100
_journal_year 1992
_chemical_formula_structural '(La Sr) Ni O3.09'
_chemical_formula_sum 'La Ni O3.09 Sr'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1/1/1/3.1)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.853(2)
_cell_length_b 3.566(3)
_cell_length_c 12.869(11)
_cell_volume 176.8
_refine_ls_R_factor_all 0.058
_cod_database_code 1001514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3587(2) 0.5 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3587(2) 0.5 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.159(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 0.89(2) 0 d
O3 O2- 2 d 0. 0.5 0. 0.20(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni1+ 1.180
O2- -2.000
|
1001515.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001515
loop_
_publ_author_name
'Martin, C'
'Huve, M'
'Hervieu, M'
'Maignan, A'
'Michel, C'
'Raveau, B'
_publ_section_title
;
A 116K superconductor with "1223" structure: TlBaSrCa~2~Cu~3~O~9-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 362
_journal_page_last 368
_journal_paper_doi 10.1016/0921-4534(92)90484-T
_journal_volume 201
_journal_year 1992
_chemical_formula_structural 'Tl Ba Sr Ca2 Cu3 O9'
_chemical_formula_sum 'Ba Ca2 Cu3 O9 Sr Tl'
_chemical_name_systematic
;
Thallium barium strontium calcium copper oxide (1/1/1/2/3/9)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8316
_cell_length_b 3.8316
_cell_length_c 15.5926
_cell_volume 228.9
_refine_ls_R_factor_all 0.084
_cod_database_code 1001515
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 0.084(3) 0. 0. 0.25 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2892(3) 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1698(2) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1698(2) 0.5 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.3939(5) 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 4 i 0.5 0. 0.302(1) 1. 0 d
O3 O2- 2 g 0. 0. 0.126(1) 1. 0 d
O4 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cu2+ 2.333
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
O2- -2.000
|
1001516.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001516
loop_
_publ_author_name
'Leclaire, A'
'Chardon, J'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A new molybdenum(III) phosphate: BaMo~2~P~4~O~14~ isotypic with
BaM~2~P~4~O~14~ (M=Ti^III^,V^III^)
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 127
_journal_page_last 130
_journal_paper_doi 10.1002/zaac.19926170122
_journal_volume 617
_journal_year 1992
_chemical_formula_structural 'Ba (Mo2 (P2 O7)2)'
_chemical_formula_sum 'Ba Mo2 O14 P4'
_chemical_name_systematic
;
Barium tecto-dimolybdato(III)bis(diphosphate)
;
_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 103.629(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.8135(8)
_cell_length_b 10.6407(7)
_cell_length_c 9.8210(6)
_cell_volume 1098.2
_exptl_crystal_density_meas 4.16
_refine_ls_R_factor_all 0.043
_cod_database_code 1001516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 d 0.25 0.25 0.5 1. 0 d
Mo1 Mo3+ 4 e 0. 0.5483(2) 0.25 1. 0 d
Mo2 Mo3+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.0564(4) 0.3080(4) 0.0577(4) 1. 0 d
P2 P5+ 8 f 0.2774(4) 0.4548(4) 0.1998(4) 1. 0 d
O1 O2- 8 f 0.065(1) 0.324(1) -0.093(1) 1. 0 d
O2 O2- 8 f -0.0373(9) 0.402(1) 0.099(1) 1. 0 d
O3 O2- 8 f 0.017(1) 0.176(1) 0.094(1) 1. 0 d
O4 O2- 8 f 0.193(1) 0.329(1) 0.159(1) 1. 0 d
O5 O2- 8 f 0.339(1) 0.488(1) 0.084(1) 1. 0 d
O6 O2- 8 f 0.183(1) 0.558(1) 0.213(1) 1. 0 d
O7 O2- 8 f 0.366(1) 0.414(1) 0.336(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo3+ 3.000
P5+ 5.000
O2- -2.000
|
1001517.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001517
loop_
_publ_author_name
'Gueho, C'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Crystal structure of the molybdenum(V) diphosphate KMoP~2~O~8~ isotypic
with KNbP~2~O~8~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 104
_journal_page_last 108
_journal_paper_doi 10.1002/zaac.19926150921
_journal_volume 615
_journal_year 1992
_chemical_formula_structural 'K Mo (P2 O8)'
_chemical_formula_sum 'K Mo O8 P2'
_chemical_name_systematic 'Potassium molybdenum(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 90.91(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.0862(4)
_cell_length_b 11.720(1)
_cell_length_c 11.486(1)
_cell_volume 684.6
_refine_ls_R_factor_all 0.039
_cod_database_code 1001517
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 0.2618(1) 0.11949(6) 0.16603(5) 1. 0 d
K1 K1+ 4 e 0.2761(4) 0.3674(2) 0.9471(2) 1. 0 d
P1 P5+ 4 e 0.2666(4) 0.1940(2) 0.6473(2) 1. 0 d
P2 P5+ 4 e 0.2515(4) 0.0631(2) 0.8637(2) 1. 0 d
O1 O2- 4 e 0.184(1) 0.1045(6) -0.0173(5) 1. 0 d
O2 O2- 4 e -0.067(1) 0.0273(5) 0.1862(5) 1. 0 d
O3 O2- 4 e 0.049(1) 0.2626(6) 0.1406(6) 1. 0 d
O4 O2- 4 e 0.216(1) 0.1745(5) 0.7839(5) 1. 0 d
O5 O2- 4 e 0.463(1) -0.0273(5) 0.1484(6) 1. 0 d
O6 O2- 4 e 0.231(1) 0.0869(5) 0.5799(6) 1. 0 d
O7 O2- 4 e 0.317(1) 0.1358(7) 0.3092(5) 1. 0 d
O8 O2- 4 e 0.572(1) 0.2122(6) 0.1137(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001518.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001518
loop_
_publ_author_name
'Ledesert, M'
'Labbe, Ph'
'Groult, D'
'Daniel, Ph'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The crystal structure of the cadmium derivative 1212 lead cuprate (Pb,
Cd)Sr~2~YCu~2~O~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 357
_journal_page_last 367
_journal_volume 30
_journal_year 1993
_chemical_formula_structural
;
(Pb0.56 Cd0.26) (Cd0.07 Cu0.11) Sr2 (Y0.91 Sr0.09) Cu2 O7
;
_chemical_formula_sum 'Cd0.33 Cu2.11 O7 Pb0.56 Sr2.09 Y0.91'
_chemical_name_systematic
;
Lead cadmium strontium yttrium copper oxide (0.6/0.3/2.1/0.9/2.1/7)
;
_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 3.8108(9)
_cell_length_b 3.8108(9)
_cell_length_c 11.927(2)
_cell_volume 173.2
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Cd.33 Cu2.11 O7 Pb.56 Sr2.09 Y.91'
_cod_database_code 1001518
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
Pb1 0.0405(6) 0. 0. 0.0405(6) 0. 0.0073(4)
Cd1 0.0405(6) 0. 0. 0.0405(6) 0. 0.0073(4)
Y1 0.0061(4) 0. 0. 0.0061(4) 0. 0.0115(7)
Sr1 0.0061(4) 0. 0. 0.0061(4) 0. 0.0115(7)
Sr2 0.0125(3) 0. 0. 0.0125(3) 0. 0.0139(5)
Cu1 0.0046(3) 0. 0. 0.0046(3) 0. 0.0128(6)
O1 0.012(3) 0. 0. 0.003(2) 0. 0.024(3)
O2 0.017(3) 0. 0. 0.017(3) 0. 0.025(6)
O3 0.08(4) 0. 0. 0.03(2) 0. 0.03(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
Pb1 Pb4+ 1 a 0. 0. 0. 0.56 0 d
Cd1 Cd2+ 1 a 0. 0. 0. 0.26 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 0.91 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 0.09 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.2091(1) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3614(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3782(6) 1. 0 d
O2 O2- 2 g 0. 0. 0.168(1) 1. 0 d
O3 O2- 4 n 0.36(1) 0.5 0. 0.25 0 d
Cd2 Cd2+ 4 l 0. 0.190(6) 0. 0.0175 0 d
Cu2 Cu2+ 4 l 0. 0.190(6) 0. 0.0275 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Cd2+ 2.000
Y3+ 3.000
Sr2+ 2.000
Cu2+ 1.986
O2- -2.000
|
1001519.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001519
loop_
_publ_author_name
'Leclaire, A'
'Grandin, A'
'Chardon, J'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A new vanadium(IV) monophosphate Cd(VO)~2~(PO~4~)~2~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 393
_journal_page_last 400
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Cd (P2 V2 O10)'
_chemical_formula_sum 'Cd O10 P2 V2'
_chemical_name_systematic 'Cadmium tecto-diphosphatodivanadate(IV)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.74(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.187(1)
_cell_length_b 7.959(2)
_cell_length_c 17.187(2)
_cell_volume 708.7
_refine_ls_R_factor_all 0.027
_cod_database_code 1001519
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 0.10544(4) 0.21886(3) 0.18185(1) 1. 0 d
V1 V4+ 4 e 0.15619(9) 0.87532(6) 0.06829(3) 1. 0 d
V2 V4+ 4 e 0.45198(9) 0.03234(6) 0.35163(3) 1. 0 d
P1 P5+ 4 e 0.3604(1) 0.2676(1) 0.01572(4) 1. 0 d
P2 P5+ 4 e 0.3340(1) 0.43697(9) 0.31472(4) 1. 0 d
O1 O2- 4 e 0.1933(5) 0.6957(3) 0.1096(1) 1. 0 d
O2 O2- 4 e 0.8641(4) 0.8627(3) -0.0126(1) 1. 0 d
O3 O2- 4 e -0.0954(4) 0.9900(3) 0.1410(1) 1. 0 d
O4 O2- 4 e 0.3828(4) 0.8229(3) -0.0155(1) 1. 0 d
O5 O2- 4 e 0.4144(4) 0.9896(3) 0.1422(1) 1. 0 d
O6 O2- 4 e 0.2258(5) -0.0920(3) 0.3180(2) 1. 0 d
O7 O2- 4 e 0.3199(4) 0.2444(3) 0.2995(1) 1. 0 d
O8 O2- 4 e 0.6956(4) 0.0197(3) 0.2652(1) 1. 0 d
O9 O2- 4 e 0.6691(4) 0.8566(3) 0.4044(1) 1. 0 d
O10 O2- 4 e 0.3248(5) 0.1065(3) 0.4500(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
|
1001520.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001520
loop_
_publ_author_name
'Leclaire, A'
'Chardon, J'
'Grandin, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A novel form of Cd(VO)~2~(PO~4~)~2~ isotypic with Ca(VO)~2~(PO~4~)~2~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 461
_journal_page_last 469
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Cd (V2 P2 O10)'
_chemical_formula_sum 'Cd O10 P2 V2'
_chemical_name_systematic 'Cadmium tecto-diphosphatovanadate(IV)'
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.571(1)
_cell_length_b 15.880(2)
_cell_length_c 7.138(1)
_cell_volume 1311.6
_refine_ls_R_factor_all 0.026
_cod_database_code 1001520
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+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
Cd1 Cd2+ 8 a 0. 0. 0. 1. 0 d
V1 V4+ 16 b 0.10985(7) 0.11812(5) 0.6034(1) 1. 0 d
P1 P5+ 16 b 0.2508(2) 0.04192(2) 0.2444(3) 1. 0 d
O1 O2- 16 b 0.2513(5) 0.1701(2) 0.7425(7) 1. 0 d
O2 O2- 16 b 0.1052(3) 0.2331(2) 0.4720(6) 1. 0 d
O3 O2- 16 b 0.2360(4) 0.0981(3) 0.4171(6) 1. 0 d
O4 O2- 16 b 0.1406(3) 0.0144(2) 0.7676(6) 1. 0 d
O5 O2- 16 b 0.0133(4) 0.1493(3) 0.8271(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
|
1001521.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001521
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Huve, M'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The influence of alkaline-earth ions on the properties of the "2201"
superconductive cuprates: the solid solution Tl~2~Ba~2-
x~Sr~x~CuO~6+d~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 7
_journal_page_last 18
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Tl2 (Ba Sr) Cu O6'
_chemical_formula_sum 'Ba Cu O6 Sr Tl2'
_chemical_name_systematic 'Dithallium barium strontium copper 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 3.7988(1)
_cell_length_b 3.7988(1)
_cell_length_c 22.7109(9)
_cell_volume 327.7
_refine_ls_R_factor_all 0.063
_cod_database_code 1001521
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+ 16 n 0.042(3) 0. 0.2019(1) 0.25 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0830(1) 0.5 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0830(1) 0.5 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.107(1) 1. 0 d
O3 O2- 16 n 0.62(1) 0. 0.207(1) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001522.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001522
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Huve, M'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The influence of alkaline-earth ions on the properties of the
"2201"superconductive cuprates: the solid solution Tl~2~Ba~2-
x~Sr~x~CuO~6+d~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 7
_journal_page_last 18
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Tl2 Sr2 Cu O6'
_chemical_formula_sum 'Cu O6 Sr2 Tl2'
_chemical_name_systematic 'Dithallium distrontium copper 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 3.7464(1)
_cell_length_b 3.7464(1)
_cell_length_c 22.3013(5)
_cell_volume 313.0
_refine_ls_R_factor_all 0.075
_cod_database_code 1001522
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+ 16 n 0.044(5) 0. 0.2009(1) 0.25 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0806(2) 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.107(1) 1. 0 d
O3 O2- 16 n 0.58(1) 0. 0.206(1) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001523.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001523
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Influence of the size of alkaline earth cations on the structural
distortion and transport properties of the semiconducting 1212 - type
cuprates TlBa~2-x~Sr~x~LnCu~2~O~7~
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 145
_journal_page_last 152
_journal_paper_doi 10.1016/0022-3697(93)90302-8
_journal_volume 54
_journal_year 1993
_chemical_formula_structural 'Tl (Ba Sr) Nd Cu2 O7'
_chemical_formula_sum 'Ba Cu2 Nd O7 Sr Tl'
_chemical_name_systematic
;
Thallium(III) barium strontium neodymium dicopper 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 3.8798(1)
_cell_length_b 3.8798(1)
_cell_length_c 12.2573(5)
_cell_volume 184.5
_refine_ls_R_factor_all 0.08
_cod_database_code 1001523
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 0.081(2) 0. 0. 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2084(2) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2084(2) 0.5 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3609(4) 1. 0 d
O1 O2- 4 i 0. 0.5 0.376(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.174(2) 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
Ba2+ 2.000
Sr2+ 2.000
Nd3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001524.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001524
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Influence of the size of alkaline earth cations on the structural
distortion and transport properties of the semiconducting 1212 - type
cuprates TlBa~2-x~Sr~x~LnCu~2~O~7~
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 145
_journal_page_last 152
_journal_paper_doi 10.1016/0022-3697(93)90302-8
_journal_volume 54
_journal_year 1993
_chemical_formula_structural 'Tl Sr2 Nd Cu2 O7'
_chemical_formula_sum 'Cu2 Nd O7 Sr2 Tl'
_chemical_name_systematic
;
Thallium(III) distrontium neodymium dicopper 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 3.8503(1)
_cell_length_b 3.8503(1)
_cell_length_c 12.0724(5)
_cell_volume 179.0
_refine_ls_R_factor_all 0.07
_cod_database_code 1001524
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 0.069(1) 0. 0. 0.25 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2092(3) 1. 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3581(3) 1. 0 d
O1 O2- 4 i 0. 0.5 0.366(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.176(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
Sr2+ 2.000
Nd3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001525.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001525
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Influence of the size of alkaline earth cations on the structural
distortion and transport properties of the semiconducting 1212 - type
cuprates TlBa~2-x~Sr~x~LnCu~2~O~7~
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 145
_journal_page_last 152
_journal_paper_doi 10.1016/0022-3697(93)90302-8
_journal_volume 54
_journal_year 1993
_chemical_formula_structural 'Tl (Ba Sr) Y Cu2 O7'
_chemical_formula_sum 'Ba Cu2 O7 Sr Tl Y'
_chemical_name_systematic
;
Thallium(III) barium strontium yttrium dicopper 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 3.8421(2)
_cell_length_b 3.8421(2)
_cell_length_c 12.2064(6)
_cell_volume 180.2
_refine_ls_R_factor_all 0.074
_cod_database_code 1001525
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 0.085(2) 0. 0. 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2098(2) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2098(2) 0.5 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3638(4) 1. 0 d
O1 O2- 4 i 0. 0.5 0.391(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.179(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
Ba2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001526.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001526
loop_
_publ_author_name
'Huve, M'
'Martin, C'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Influence of the size of alkaline earth cations on the structural
distortion and transport properties of the semiconducting 1212 - type
cuprates TlBa~2-x~Sr~x~LnCu~2~O~7~
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 145
_journal_page_last 152
_journal_paper_doi 10.1016/0022-3697(93)90302-8
_journal_volume 54
_journal_year 1993
_chemical_formula_structural 'Tl Sr2 Y Cu2 O7'
_chemical_formula_sum 'Cu2 O7 Sr2 Tl Y'
_chemical_name_systematic
;
Thallium(III) distrontium yttrium dicopper 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 3.8157(1)
_cell_length_b 3.8157(1)
_cell_length_c 11.9963(6)
_cell_volume 174.7
_refine_ls_R_factor_all 0.059
_cod_database_code 1001526
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 0.060(3) 0. 0. 0.25 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2101(3) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3638(3) 1. 0 d
O1 O2- 4 i 0. 0.5 0.378(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.173(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
Sr2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001527.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001527
loop_
_publ_author_name
'Rouillon, T'
'Hervieu, M'
'Domenges, B'
'Raveau, B'
_publ_section_title
;
Structural study of the oxide Pb~2~Sr~2~PrCeCu~3~O~10~, intergrowth of
0201- and 0222-type structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 63
_journal_page_last 74
_journal_paper_doi 10.1006/jssc.1993.1079
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'Pb2 Sr2 (Pr Ce) Cu3 O10'
_chemical_formula_sum 'Ce Cu3 O10 Pb2 Pr Sr2'
_chemical_name_systematic
;
Dilead distrontium praseodymium cerium tricopper oxide
;
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4522(2)
_cell_length_b 5.4807(2)
_cell_length_c 37.012(1)
_cell_volume 1106.0
_refine_ls_R_factor_all 0.077
_cod_database_code 1001527
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Pb1 Pb2+ 8 i 0.5 0. 0.0474(1) 1. 0 d
Sr1 Sr2+ 8 i 0. 0. 0.1186(2) 1. 0 d
Cu2 Cu2+ 8 i 0.5 0. 0.1666(3) 1. 0 d
Pr1 Pr3+ 8 i 0. 0. 0.2148(1) 0.5 0 d
Ce1 Ce3+ 8 i 0. 0. 0.2148(1) 0.5 0 d
O1 O2- 32 p 0.045(15) 0.077(10) 0.0462(10) 0.25 0 d
O2 O2- 8 i 0.5 0. 0.1054(9) 1. 0 d
O3 O2- 16 j 0.25 0.25 0.1709(8) 1. 0 d
O4 O2- 8 f 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Pb2+ 2.000
Sr2+ 2.000
Pr3+ 3.000
Ce3+ 3.000
O2- -2.000
|
1001528.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-11 02:03:02 +0200 (Thu, 11 Feb 2016) $
#$Revision: 176343 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001528
loop_
_publ_author_name
'Rouillon, T'
'Hervieu, M'
'Domenges, B'
'Raveau, B'
_publ_section_title
;
Structural study of the oxide Pb~2~Sr~2~PrCeCu~3~O~10~, intergrowth of
0201- and 0222-type structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 63
_journal_page_last 74
_journal_paper_doi 10.1006/jssc.1993.1079
_journal_volume 103
_journal_year 1993
_chemical_formula_structural 'Pb2.02 Sr2.02 (Pr Ce) Cu3.01 O10.056'
_chemical_formula_sum 'Ce Cu3.01 O10.056 Pb2.02 Pr Sr2.02'
_chemical_name_systematic
;
Lead strontium praseodymium cerium copper oxide (2./2./1/1/3./10.1)
;
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4512(1)
_cell_length_b 5.4799(1)
_cell_length_c 37.0107(8)
_cell_volume 1105.6
_refine_ls_R_factor_all 0.029
_cod_depositor_comments
;
Luca Lutterotti, 10/5/2013
Problem with occupancy exceeding 1. We re-normalize everything to 1 for the maximum.
;
_cod_database_code 1001528
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 a 0. 0. 0. 1.00(2) 0 d
Pb1 Pb2+ 8 i 0.5 0. 0.0475(1) 1.00(2) 0 d
Sr1 Sr2+ 8 i 0. 0. 0.1184(1) 1.00(2) 0 d
Cu2 Cu2+ 8 i 0.5 0. 0.1665(1) 1.0 0 d
Pr1 Pr3+ 8 i 0. 0. 0.2146(2) 0.50(1) 0 d
Ce1 Ce3+ 8 i 0. 0. 0.2146(2) 0.50(1) 0 d
O1 O2- 8 e 0.25 0.25 0. 0.02(1) 0 d
O2 O2- 32 p 0.0608(17) 0.0693(15) 0.0491(2) 0.250(5) 0 d
O3 O2- 8 i 0.5 0. 0.1050(2) 1.0 0 d
O4 O2- 16 j 0.25 0.25 0.1717(1) 1.0 0 d
O5 O2- 8 f 0.25 0.25 0.25 1.0 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Pb2+ 2.000
Sr2+ 2.000
Pr3+ 3.000
Ce3+ 3.000
O2- -2.000
|
1001529.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001529
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Redetermination of the structure of PNb~9~O~25~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 849
_journal_page_last 850
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'P Nb9 O25'
_chemical_formula_sum 'Nb9 O25 P'
_chemical_name_systematic 'Phosphorus nonaniobium oxide'
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.639(2)
_cell_length_b 15.639(2)
_cell_length_c 3.8317(4)
_cell_volume 937.2
_refine_ls_R_factor_all 0.033
_cod_database_code 1001529
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
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-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0. 0. 0.043(1) 0.5 0 d
Nb2 Nb5+ 8 h 0.1086(1) 0.2178(1) 0. 1. 0 d
Nb3 Nb5+ 8 h 0.3291(1) 0.1158(1) 0. 1. 0 d
P1 P5+ 4 d 0.5 0. 0.25 0.5 0 d
O1 O2- 8 h 0.0461(9) 0.115(1) 0. 1. 0 d
O2 O2- 8 h 0.2204(9) 0.1733(9) 0. 1. 0 d
O3 O2- 8 h 0.1557(8) 0.3553(8) 0. 1. 0 d
O4 O2- 8 h 0.2852(8) 0.0112(8) 0. 1. 0 d
O5 O2- 8 h 0.4491(8) 0.0685(8) 0. 1. 0 d
O6 O2- 8 h 0.3872(8) 0.2469(8) 0. 1. 0 d
O7 O2- 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
P5+ 5.000
O2- -2.000
|
1001530.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001530.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001530
loop_
_publ_author_name
'Leclaire, A'
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
TiPO~4~, a titanium orthophosphate with a CrVO~4~ sublattice
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1323
_journal_page_last 1333
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Ti (P O4)'
_chemical_formula_sum 'O4 P Ti'
_chemical_name_systematic 'Titanium(III) phosphate'
_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 97.39(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 4.7598(7)
_cell_length_b 6.3493(7)
_cell_length_c 17.7599(24)
_cell_volume 532.3
_refine_ls_R_factor_all 0.042
_cod_database_code 1001530
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
Ti1 Ti3+ 4 f 0.7441(2) 0.4990(1) 0.12483(5) 1. 0 d
Ti2 Ti3+ 4 f 0.2480(2) 0.4944(1) 0.37358(5) 1. 0 d
P1 P5+ 2 e 0.2757(3) 0.75 0.21272(9) 1. 0 d
P2 P5+ 2 e 0.7240(4) 0.25 0.2866(1) 1. 0 d
P3 P5+ 2 e 0.7742(4) 0.75 0.46190(9) 1. 0 d
P4 P5+ 2 e 0.2255(4) 0.25 0.0380(1) 1. 0 d
O1 O2- 2 e 0.663(1) 0.25 0.2006(3) 1. 0 d
O2 O2- 2 e 0.5631(9) 0.75 0.1849(3) 1. 0 d
O3 O2- 2 e 0.941(1) 0.25 0.0726(3) 1. 0 d
O4 O2- 2 e 0.817(1) 0.75 0.0509(3) 1. 0 d
O5 O2- 4 f 0.3861(7) 0.4467(6) 0.0645(2) 1. 0 d
O6 O2- 4 f 0.1158(7) 0.5505(6) 0.1853(2) 1. 0 d
O7 O2- 4 f 0.8869(8) 0.4473(6) 0.3136(2) 1. 0 d
O8 O2- 4 f 0.6138(7) 0.5523(6) 0.4360(2) 1. 0 d
O9 O2- 2 e 0.056(1) 0.75 0.4297(3) 1. 0 d
O10 O2- 2 e 0.175(1) 0.25 0.4518(3) 1. 0 d
O11 O2- 2 e 0.4227(9) 0.25 0.3203(3) 1. 0 d
O12 O2- 2 e 0.3210(9) 0.75 0.3037(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
P5+ 5.000
O2- -2.000
|
1001531.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001531
loop_
_publ_author_name
'Gambardella, M T'
'Domenges, B'
'Rouillon, T'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Introduction of fluorite layers in the 1212-type structure: the oxide
(Pb~.5~Sr~.5~)Sr~2~Nd~2-x~Ce~x~Cu~2~O~9-d~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 333
_journal_page_last 345
_journal_volume 39
_journal_year 1992
_chemical_formula_structural '(Pb0.5 Sr0.5) Sr2 (Nd1.5 Ce0.5) Cu2 O9'
_chemical_formula_sum 'Ce0.5 Cu2 Nd1.5 O9 Pb0.5 Sr2.5'
_chemical_name_systematic
;
Lead strontium neodymium cerium copper oxide (0.5/2.5/1.5/0.5/2/9)
;
_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 3.8783(2)
_cell_length_b 3.8783(2)
_cell_length_c 29.495(2)
_cell_volume 443.6
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Ce.5 Cu2 Nd1.5 O9 Pb.5 Sr2.5'
_cod_database_code 1001531
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
Pb1 Pb4+ 2 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 a 0. 0. 0. 0.5 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.0864(2) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1476(5) 1. 0 d
Nd1 Nd3+ 4 e 0.5 0.5 0.2063(1) 0.75 0 d
Ce1 Ce3+ 4 e 0.5 0.5 0.2063(1) 0.25 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.07(1) 1. 0 d
O3 O2- 4 d 0.5 0. 0.25 1. 0 d
O4 O2- 8 g 0.5 0. 0.149(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Sr2+ 2.000
Cu2+ 2.500
Nd3+ 3.000
Ce3+ 3.000
O2- -2.000
|
1001532.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001532.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001532
loop_
_publ_author_name
'Michel, C'
'Martin, C'
'Hervieu, M'
'Maignan, A'
'Provost, J'
'Huve, M'
'Raveau, B'
_publ_section_title
;
Thallium nonstoichiometry in 2212-thallium cuprate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 271
_journal_page_last 286
_journal_paper_doi 10.1016/S0022-4596(05)80260-9
_journal_volume 96
_journal_year 1992
_chemical_formula_structural '(Tl2 Ca) Ba2 Cu2 O8'
_chemical_formula_sum 'Ba2 Ca Cu2 O8 Tl2'
_chemical_name_systematic
;
Dithallium(III) calcium dibarium 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 3.8565(1)
_cell_length_b 3.8565(1)
_cell_length_c 29.3122(9)
_cell_volume 435.9
_refine_ls_R_factor_all 0.078
_cod_database_code 1001532
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 e 0.5 0.5 0.2134(1) 0.915(5) 0 d
Ca1 Ca2+ 4 e 0.5 0.5 0.2134(1) 0.085(5) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1216(1) 1. 0 d
Ca2 Ca2+ 2 a 0. 0. 0. 0.83(1) 0 d
Tl2 Tl3+ 2 a 0. 0. 0. 0.17(1) 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.0535(2) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0508(6) 1. 0 d
O2 O2- 4 e 0.5 0.5 0.1428(10) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.2793(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001533.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001533
loop_
_publ_author_name
'Michel, C'
'Martin, C'
'Hervieu, M'
'Maignan, A'
'Provost, J'
'Huve, M'
'Raveau, B'
_publ_section_title
;
Thallium nonstoichiometry in 2212-thallium cuprate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 271
_journal_page_last 286
_journal_paper_doi 10.1016/S0022-4596(05)80260-9
_journal_volume 96
_journal_year 1992
_chemical_formula_structural '(Tl1.81 Ca) Ba2 Cu2 O8'
_chemical_formula_sum 'Ba2 Ca Cu2 O8 Tl1.81'
_chemical_name_systematic
;
Thallium calcium barium copper oxide (1.8/1/2/2/8)
;
_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 3.8489(1)
_cell_length_b 3.8489(1)
_cell_length_c 29.3153(7)
_cell_volume 434.3
_refine_ls_R_factor_all 0.072
_cod_database_code 1001533
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 e 0.5 0.5 0.2132(1) 0.860(5) 0 d
Ca1 Ca2+ 4 e 0.5 0.5 0.2132(1) 0.045(5) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1213(1) 1. 0 d
Ca2 Ca2+ 2 a 0. 0. 0. 0.91(1) 0 d
Tl2 Tl3+ 2 a 0. 0. 0. 0.09(1) 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.0545(2) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0510(6) 1. 0 d
O2 O2- 4 e 0.5 0.5 0.1461(8) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.2838(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.285
O2- -2.000
|
1001534.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001534
loop_
_publ_author_name
'Grandin, A'
'Chardon, J'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title 'Structure of PbV~2~P~2~O~1~0'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1913
_journal_page_last 1915
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Pb (V2 P2 O10)'
_chemical_formula_sum 'O10 P2 Pb V2'
_chemical_name_systematic 'Lead divanado(IV)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 91.01(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2306(4)
_cell_length_b 8.5805(9)
_cell_length_c 16.790(1)
_cell_volume 753.4
_refine_ls_R_factor_all 0.032
_cod_database_code 1001534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.00717(6) -0.0013(1) 0.00057(3) 0.00318(2) -0.00071(4) 0.00082(1)
V1 0.0028(3) 0.0009(4) -0.0002(2) 0.0027(1) -0.0004(1) 0.00028(3)
V2 0.0044(3) -0.0001(4) .0000(2) 0.0017(1) .0000(1) 0.00026(3)
P1 0.0034(5) -0.0008(5) 0.0001(3) 0.0022(2) -0.0002(2) 0.00017(5)
P2 0.0024(5) 0.0001(5) -0.0002(3) 0.0013(2) -0.0001(2) 0.00021(5)
O1 0.005(1) -0.005(2) .0000(9) 0.0037(8) 0.0007(7) 0.0009(2)
O2 0.003(1) -0.004(2) -0.0002(8) 0.0049(8) 0.0004(6) 0.0003(1)
O3 0.005(2) 0.002(2) 0.0010(9) 0.0036(7) -0.0014(6) 0.0008(2)
O4 0.006(2) 0.003(2) 0.0009(8) 0.0039(8) 0.0002(6) 0.0007(2)
O5 0.005(2) -0.002(2) -0.0009(9) 0.0026(6) 0.0002(6) 0.0008(2)
O6 0.006(2) -0.004(2) -0.001(1) 0.0037(7) -0.0013(7) 0.0013(2)
O7 0.009(2) 0.001(2) -0.0017(9) 0.0023(6) -0.0001(6) 0.0003(2)
O8 0.005(1) -0.002(2) -0.0008(8) 0.0036(7) -0.0014(6) 0.0003(1)
O9 0.009(2) 0.007(2) 0.0016(9) 0.0032(7) -0.0002(6) 0.0003(2)
O10 0.009(2) -0.003(2) 0.0004(9) 0.0030(7) -0.0015(6) 0.0005(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 e 0.06382(7) 0.19558(4) 0.18163(2) 1. 0 d
V1 V4+ 4 e 0.1397(3) 0.8454(2) 0.06649(8) 1. 0 d
V2 V4+ 4 e 0.4587(3) 0.0373(2) 0.34912(8) 1. 0 d
P1 P5+ 4 e 0.3617(4) 0.2756(2) 0.0196(1) 1. 0 d
P2 P5+ 4 e 0.3721(4) 0.4171(2) 0.3217(1) 1. 0 d
O1 O2- 4 e 0.173(1) 0.6798(8) 0.1102(4) 1. 0 d
O2 O2- 4 e -0.118(1) 0.8289(8) -0.0232(3) 1. 0 d
O3 O2- 4 e -0.144(1) 0.9498(8) 0.1260(4) 1. 0 d
O4 O2- 4 e 0.399(1) 0.8235(8) -0.0135(4) 1. 0 d
O5 O2- 4 e 0.372(1) 0.9689(8) 0.1392(4) 1. 0 d
O6 O2- 4 e 0.212(1) -0.0518(8) 0.3143(4) 1. 0 d
O7 O2- 4 e 0.381(1) 0.2442(8) 0.2998(4) 1. 0 d
O8 O2- 4 e 0.680(1) 0.0117(8) 0.2544(4) 1. 0 d
O9 O2- 4 e 0.640(1) -0.1430(8) 0.3978(4) 1. 0 d
O10 O2- 4 e 0.339(1) 0.1071(8) 0.4520(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
|
1001535.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001535
loop_
_publ_author_name
'Gueho, C'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title 'Structure of Ba~0.84~Rb~3~Nb~8~P~5~O~34~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2066
_journal_page_last 2067
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Ba0.84 Rb3 (Nb8 P5 O34)'
_chemical_formula_sum 'Ba0.84 Nb8 O34 P5 Rb3'
_chemical_name_systematic
;
Barium rubidium tecto-octaniobopentaphosphate (0.84/3/1)
;
_space_group_IT_number 115
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 115
_symmetry_space_group_name_Hall 'P -4 -2'
_symmetry_space_group_name_H-M 'P -4 m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.6604(8)
_cell_length_b 10.6604(8)
_cell_length_c 6.4434(4)
_cell_volume 732.3
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'Ba.84 Nb8 O34 P5 Rb3'
_cod_database_code 1001535
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,-z
-x,-y,z
y,-x,-z
-x,y,z
y,x,-z
x,-y,z
-y,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 1 c 0.5 0.5 0.5 0.84 0 d
Rb1 Rb1+ 1 d 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 2 g 0. 0.5 0.2912(4) 1. 0 d
Nb1 Nb5+ 4 k 0.5 0.1804(1) 0.1991(2) 1. 0 d
Nb2 Nb5+ 4 h 0.17662(7) 0.17662(7) 0. 1. 0 d
P1 P5+ 1 f 0.5 0.5 0. 1. 0 d
P2 P5+ 4 h 0.2423(2) 0.2423(2) 0.5 1. 0 d
O1 O2- 2 g 0.5 0. 0.256(2) 1. 0 d
O2 O2- 8 l 0.3658(5) 0.1746(7) 0.025(1) 1. 0 d
O3 O2- 8 l 0.3811(7) 0.2211(8) 0.451(1) 1. 0 d
O4 O2- 4 k 0.5 0.384(1) 0.143(2) 1. 0 d
O5 O2- 4 g 0.178(1) 0. 0.032(2) 1. 0 d
O6 O2- 8 l 0.1611(6) 0.2017(6) 0.313(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Rb1+ 1.000
Nb5+ 4.790
P5+ 5.000
O2- -2.000
|
1001536.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001536
loop_
_publ_author_name
'Gueho, C'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new series of phosphates with the Na~6~Nb~8~P~5~O~35~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1253
_journal_page_last 1261
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Na3 K3 (Nb8 P5 O35)'
_chemical_formula_sum 'K3 Na3 Nb8 O35 P5'
_chemical_name_systematic
;
Trisodium tripotassium phyllo-octaniobopentaphosphate
;
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.961(1)
_cell_length_b 8.961(1)
_cell_length_c 30.204(2)
_cell_volume 2100.4
_refine_ls_R_factor_all 0.034
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_database_code 1001536
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
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-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 18 f 0.2345 -0.00623(7) 0.06338(2) 1. 0 d
Nb2 Nb5+ 6 c 0. 0. 0.23497(3) 1. 0 d
P1 P5+ 6 c 0.3333 0.6667 0.07347(9) 1. 0 d
P2 P5+ 9 e 0.4442(3) 0. 0.5 1. 0 d
K1 K1+ 9 d 0.5881(3) 0. 0. 1. 0 d
Na1 Na1+ 9 e 0.7863(6) 0. 0.5 1. 0 d
O1 O2- 9 d 0.2373(9) 0. 0. 1. 0 d
O2 O2- 18 f 0.2524(5) -0.0318(5) 0.1313(1) 1. 0 d
O3 O2- 18 f 0.4914(5) 0.1470(6) 0.0667(2) 1. 0 d
O4 O2- 18 f 0.2763(6) -0.2106(5) 0.0538(2) 1. 0 d
O5 O2- 18 f 0.1842(5) 0.1707(5) 0.0684(2) 1. 0 d
O6 O2- 18 f 0.1992(5) 0.1447(6) 0.1887(2) 1. 0 d
O7 O2- 6 c 0.3333 0.6667 0.1226(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.875
P5+ 5.000
K1+ 1.000
Na1+ 1.000
O2- -2.000
|
1001537.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001537
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
Structure Refinement of the semi-Metallic Oxide SrTl~2~O~4~: a Neutron
Diffraction Study
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1747
_journal_page_last 1749
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Sr Tl2 O4'
_chemical_formula_sum 'O4 Sr Tl2'
_chemical_name_systematic 'Strontium dithallium(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0451(2)
_cell_length_b 11.6905(2)
_cell_length_c 3.40860(4)
_cell_volume 400.3
_refine_ls_R_factor_all 0.048
_cod_database_code 1001537
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
Tl1 Tl3+ 4 c 0.4225(2) 0.6090(1) 0.25 1. 0 d
Tl2 Tl3+ 4 c 0.4212(2) 0.1093(1) 0.25 1. 0 d
Sr1 Sr2+ 4 c 0.7534(2) 0.6504(2) 0.25 1. 0 d
O1 O2- 4 c 0.2110(2) 0.1772(2) 0.25 1. 0 d
O2 O2- 4 c 0.1256(2) 0.4777(2) 0.25 1. 0 d
O3 O2- 4 c 0.5188(2) 0.7790(2) 0.25 1. 0 d
O4 O2- 4 c 0.4136(2) 0.4254(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1001538.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001538
loop_
_publ_author_name
'Benabbas, A'
'Leligny, H'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Na~4-x~Nb~7~P~4~O~29~: A Phosphate Niobium Bronze Intergrowth of the
Members M=3 snd M=4 of the MPTB's Series Na~x~(NbO~3~)~2m~(PO~2~)~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 137
_journal_page_last 144
_journal_paper_doi 10.1016/0022-4596(92)90209-E
_journal_volume 101
_journal_year 1992
_chemical_formula_structural 'Na3.04 (Nb7 P4 O29)'
_chemical_formula_sum 'Na3.04 Nb7 O29 P4'
_chemical_name_systematic
;
Sodium phyllo-heptaniobotetraphosphate (3.04/1)
;
_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 97.79(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 32.850(4)
_cell_length_b 5.3484(4)
_cell_length_c 13.252(2)
_cell_volume 2306.8
_refine_ls_R_factor_all 0.052
_cod_database_code 1001538
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
Nb1 Nb5+ 4 a 0. 0. 0. 1. 0 d
Nb2 Nb5+ 8 f 0.3183(3) 0.5011(4) 0.02287(7) 1. 0 d
Nb3 Nb5+ 8 f 0.22724(3) 0.4785(3) 0.32190(8) 1. 0 d
Nb4 Nb5+ 8 f 0.04595(2) 0.4973(4) 0.17911(7) 1. 0 d
P1 P5+ 8 f 0.14822(8) 0.487(1) 0.1205(2) 1. 0 d
P2 P5+ 8 f 0.42169(7) 0.503(1) 0.1525(2) 1. 0 d
Na1 Na1+ 8 f 0.1318(2) 0.507(2) 0.3634(4) 1. 0 d
Na2 Na1+ 8 f -0.0976(4) 0.009(4) -0.0995(9) 0.52 0 d
O1 O2- 8 f -0.0468(3) -0.025(3) 0.0780(8) 1. 0 d
O2 O2- 8 f 0.0270(4) -0.286(2) 0.0731(9) 1. 0 d
O3 O2- 8 f 0.0299(4) 0.207(2) 0.1076(8) 1. 0 d
O4 O2- 8 f 0.3791(3) 0.459(2) 0.0956(8) 1. 0 d
O5 O2- 8 f 0.3066(3) 0.730(2) 0.1235(8) 1. 0 d
O6 O2- 8 f 0.3024(3) 0.227(2) 0.0847(7) 1. 0 d
O7 O2- 8 f 0.2710(3) 0.564(2) -0.0695(7) 1. 0 d
O8 O2- 8 f 0.3401(3) 0.278(2) -0.0883(7) 1. 0 d
O9 O2- 8 f 0.3482(3) 0.821(2) -0.0378(7) 1. 0 d
O10 O2- 8 f 0.1737(3) 0.562(2) 0.2216(8) 1. 0 d
O11 O2- 8 f 0.2478(3) 0.291(2) 0.2264(7) 1. 0 d
O12 O2- 4 e 0. 0.515(5) 0.25 1. 0 d
O13 O2- 8 f 0.1029(3) 0.480(3) 0.1375(7) 1. 0 d
O14 O2- 8 f 0.0722(4) 0.798(2) 0.2645(9) 1. 0 d
O15 O2- 8 f 0.0755(4) 0.264(2) 0.3037(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001539.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001539
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Na/2VP~2~O~8~: A Tetravalent Vanadium Diphosphate with a Layered
Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 154
_journal_page_last 160
_journal_paper_doi 10.1016/0022-4596(92)90211-D
_journal_volume 101
_journal_year 1992
_chemical_formula_structural 'Na2 (P2 V O8)'
_chemical_formula_sum 'Na2 O8 P2 V'
_chemical_name_systematic 'Disodium phyllo-diphosphatovanadate(IV)'
_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 99.49(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7178(6)
_cell_length_b 13.3233(8)
_cell_length_c 6.287(3)
_cell_volume 637.6
_refine_ls_R_factor_all 0.025
_cod_database_code 1001539
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
V1 V4+ 4 e 0.22827(3) 0.42441(2) 0.27003(4) 1. 0 d
P1 P5+ 4 e 0.35999(5) 0.62441(3) 0.54265(6) 1. 0 d
P2 P5+ 4 e 0.17255(5) 0.48123(3) 0.75090(6) 1. 0 d
Na1 Na1+ 4 e 0.0735(1) 0.70519(8) 0.1615(2) 1. 0 d
Na2 Na1+ 4 e 0.5190(1) 0.36430(8) 0.9288(2) 1. 0 d
O1 O2- 4 e 0.3635(2) 0.5616(9) 0.3562(2) 1. 0 d
O2 O2- 4 e 0.4659(2) 0.3591(1) 0.3033(2) 1. 0 d
O3 O2- 4 e 0.1118(2) 0.3265(1) 0.1913(2) 1. 0 d
O4 O2- 4 e 0.2299(2) 0.40891(9) 0.5899(2) 1. 0 d
O5 O2- 4 e 0.0227(2) 0.5227(1) 0.2451(2) 1. 0 d
O6 O2- 4 e 0.2803(2) 0.4643(1) -0.0263(2) 1. 0 d
O7 O2- 4 e 0.2184(2) 0.59215(9) 0.6856(2) 1. 0 d
O8 O2- 4 e 0.2864(2) 0.73565(9) 0.4742(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001540.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001540.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001540
loop_
_publ_author_name
'Liu, R S'
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Martin, C'
'Raveau, B'
'Edwards, P P'
_publ_section_title
;
TlBa~2~(Eu,Ce)~2~Cu~2~O~9+d~, a new member of the double fluorite-type
cuprate family. Structure and possible induced superconductivity by
oxygen high-pressure annealing
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1016/0921-4534(92)90246-9
_journal_volume 197
_journal_year 1992
_chemical_formula_structural 'Tl Ba2 (Eu1.5 Ce0.5) Cu2 O9'
_chemical_formula_sum 'Ba2 Ce0.5 Cu2 Eu1.5 O9 Tl'
_chemical_name_systematic
;
Thallium barium europium cerium copper oxide (1/2/1.5/.5/2/9)
;
_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 3.8784(5)
_cell_length_b 3.8784(5)
_cell_length_c 30.415(5)
_cell_volume 457.5
_refine_ls_R_factor_all 0.087
_cod_original_formula_sum 'Ba2 Ce.5 Cu2 Eu1.5 O9 Tl'
_cod_database_code 1001540
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 0.082(4) 0. 0. 0.25 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0872(3) 1. 0 d
Eu1 Eu3+ 4 e 0.5 0.5 0.2087(3) 0.75 0 d
Ce1 Ce3+ 4 e 0.5 0.5 0.2087(3) 0.25 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1520(6) 1. 0 d
O1 O2- 8 g 0. 0.5 0.1554(14) 1. 0 d
O2 O2- 4 e 0. 0. 0.0831(17) 1. 0 d
O3 O2- 2 b 0.5 0.5 0. 1. 0 d
O4 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Eu3+ 3.000
Ce3+ 3.000
Cu2+ 2.500
O2- -2.000
|
1001541.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001541
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A niobium silicophosphate belonging to the niobium phosphate
bronzeseries: K~4~Nb~8~P~4~SiO~34~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1744
_journal_page_last 1747
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'K4 Nb8 (Si P4 O34)'
_chemical_formula_sum 'K4 Nb8 O34 P4 Si'
_chemical_name_systematic 'Potassium niobium silicophosphate *'
_space_group_IT_number 115
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 115
_symmetry_space_group_name_Hall 'P -4 -2'
_symmetry_space_group_name_H-M 'P -4 m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.6050(9)
_cell_length_b 10.6050(9)
_cell_length_c 6.4099(5)
_cell_volume 720.9
_refine_ls_R_factor_all 0.03
_cod_database_code 1001541
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,-z
-x,-y,z
y,-x,-z
-x,y,z
y,x,-z
x,-y,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
Nb1 Nb5+ 4 k 0.5 0.1847(1) 0.2035(1) 1. 0 d
Nb2 Nb5+ 4 h 0.17750(5) 0.17750(5) 0. 1. 0 d
Si1 Si4+ 1 b 0.5 0.5 0. 1. 0 d
P1 P5+ 4 i 0.2397(1) 0.2397(1) 0.5 1. 0 d
K1 K1+ 1 d 0. 0. 0.5 1. 0 d
K2 K1+ 2 g 0. 0.5 0.2923(8) 1. 0 d
K3 K1+ 1 c 0.5 0.5 0.5 1. 0 d
O1 O2- 2 g 0.5 0. 0.261(2) 1. 0 d
O2 O2- 8 l 0.3638(4) 0.1747(5) 0.0215(8) 1. 0 d
O3 O2- 8 l 0.3790(4) 0.2154(5) 0.4530(7) 1. 0 d
O4 O2- 4 k 0.5 0.3819(7) 0.145(1) 1. 0 d
O5 O2- 4 j 0.1756(8) 0. 0.032(1) 1. 0 d
O6 O2- 8 l 0.1586(4) 0.1982(4) 0.3115(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Si4+ 4.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001542.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001542
loop_
_publ_author_name
'Grandin, A'
'Chardon, J'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
BaV~2~P~2~O~10~, a new tetravalent vanadium phosphate with a tunnel
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 297
_journal_page_last 302
_journal_paper_doi 10.1016/0022-4596(92)90317-O
_journal_volume 99
_journal_year 1992
_chemical_formula_structural 'Ba (V2 P2 O10)'
_chemical_formula_sum 'Ba O10 P2 V2'
_chemical_name_systematic 'Barium divanadato(IV)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 92.757(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2204(3)
_cell_length_b 9.1702(7)
_cell_length_c 16.3247(9)
_cell_volume 780.6
_exptl_crystal_density_meas 3.93(6)
_refine_ls_R_factor_all 0.031
_cod_database_code 1001542
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
Ba1 Ba2+ 4 e 0.00266(3) 0.20027(2) 0.18004(1) 1. 0 d
V1 V4+ 4 e 0.11936(7) 0.81937(5) 0.06397(3) 1. 0 d
V2 V4+ 4 e 0.45604(8) 0.04678(5) 0.34292(3) 1. 0 d
P1 P5+ 4 e 0.3913(1) 0.29316(8) 0.02522(4) 1. 0 d
P2 P5+ 4 e 0.3826(1) 0.40559(7) 0.32798(4) 1. 0 d
O1 O2- 4 e 0.1600(4) 0.6711(3) 0.1149(2) 1. 0 d
O2 O2- 4 e 0.8462(3) 0.8087(3) -0.0244(1) 1. 0 d
O3 O2- 4 e 0.8591(4) 0.9291(3) 0.1232(2) 1. 0 d
O4 O2- 4 e 0.3531(4) 0.7907(3) -0.0267(1) 1. 0 d
O5 O2- 4 e 0.3701(4) 0.9440(3) 0.1233(2) 1. 0 d
O6 O2- 4 e 0.1927(4) -0.0234(3) 0.3055(2) 1. 0 d
O7 O2- 4 e 0.3921(4) 0.2488(2) 0.2952(1) 1. 0 d
O8 O2- 4 e 0.6551(4) 0.0132(3) 0.2440(1) 1. 0 d
O9 O2- 4 e 0.6229(4) 0.8728(2) 0.3918(1) 1. 0 d
O10 O2- 4 e 0.3646(4) 0.1072(3) 0.4514(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
|
1001543.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-11-14 06:39:14 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001543
loop_
_publ_author_name
'Leligny, H.'
'Labbe, P.'
'Ledesert, M.'
'Hervieu, M.'
'Raveau, B.'
'McCarroll, W. H.'
_publ_section_title 'The modulated structure of LaMo~8~O~14~'
_journal_coden_ASTM ASBSDK
_journal_issue 3
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 444
_journal_page_last 454
_journal_paper_doi 10.1107/S0108768192010413
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'La0.988 Mo8.024 O14'
_chemical_formula_sum 'La0.988 Mo8.024 O14'
_chemical_name_systematic 'Lanthanum molybdenum oxide (1/8/14)'
_space_group_IT_number 41
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'C -2ac 2'
_symmetry_space_group_name_H-M 'C 2 c b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.129(1)
_cell_length_b 10.000(1)
_cell_length_c 9.218(1)
_cell_volume 1025.9
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'C 2 c a'
_cod_original_formula_sum 'La.988 Mo8.024 O14'
_cod_database_code 1001543
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
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 a 0.0198(1) 0. 0. 0.8425(31) 0 d
La2 La3+ 4 a -0.0216(17) 0. 0. 0.1450(22) 0 d
Mo1 Mo3+ 8 b 0.8769 0.0778 0.3795 1. 0 d
Mo2 Mo3+ 8 b 0.1218 0.0828 0.3768 1. 0 d
Mo3 Mo3+ 8 b 0. 0.8402 0.3796 1. 0 d
Mo4 Mo3+ 8 b 0.2307(1) 0.8371 0.3759 0.7876(34) 0 d
Mo5 Mo3+ 8 b 0.7741(4) 0.8392(4) 0.3835(3) 0.2244(24) 0 d
O1 O2- 4 a 0.2623(7) 0. 0.5 1. 0 d
O2 O2- 8 b -0.0032(6) 0.8410(5) 0.7638(5) 1. 0 d
O3 O2- 8 b 0.8730(6) -0.0786(5) 0.2432(6) 1. 0 d
O4 O2- 8 b 0.1158(5) -0.0761(5) 0.2353(5) 1. 0 d
O5 O2- 8 b 0.7443(4) 0.1718(5) 0.2567(6) 1. 0 d
O6 O2- 8 b 0.1149(5) 0.2609(6) 0.4893(6) 1. 0 d
O7 O2- 8 b 0.8736(5) 0.2507(7) 0.4906(7) 1. 0 d
O8 O2- 4 a 0.7452(7) 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo3+ 3.120
O2- -2.000
|
1001544.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001544
loop_
_publ_author_name
'Guesdon, A'
'Borel, M - M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure du monophosphate de molybdene a valence mixte
AgMo^V^~2~Mo^VI^P~3~O~16~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 477
_journal_page_last 482
_journal_volume 316
_journal_year 1993
_chemical_formula_structural 'Ag (Mo2 Mo P3 O16)'
_chemical_formula_sum 'Ag Mo3 O16 P3'
_chemical_name_systematic 'Silver 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 80.11(1)
_cell_angle_beta 79.59(1)
_cell_angle_gamma 83.82(1)
_cell_formula_units_Z 2
_cell_length_a 6.403(2)
_cell_length_b 7.600(2)
_cell_length_c 12.769(2)
_cell_volume 600.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1001544
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 0.20270(6) 0.21603(6) 0.54602(3) 1. 0 d
Mo2 Mo5+ 2 i 0.40997(7) 0.75723(6) 0.16430(3) 1. 0 d
Mo3 Mo6+ 2 i 0.06350(7) 0.21074(6) 0.13882(3) 1. 0 d
Ag1 Ag1+ 2 i 0.59455(8) 0.3295(1) 0.33336(4) 1. 0 d
P1 P5+ 2 i 0.5751(2) 0.1706(2) 0.0994(1) 1. 0 d
P2 P5+ 2 i 0.3062(2) 0.8576(2) 0.4200(1) 1. 0 d
P3 P5+ 2 i 0.0680(2) 0.4806(2) 0.3171(1) 1. 0 d
O1 O2- 2 i 0.1887(8) 0.0540(7) 0.6519(4) 1. 0 d
O2 O2- 2 i 0.8999(6) 0.2226(7) 0.5243(4) 1. 0 d
O3 O2- 2 i 0.5148(6) 0.2605(6) 0.5301(3) 1. 0 d
O4 O2- 2 i 0.3045(7) 0.0520(6) 0.4349(3) 1. 0 d
O5 O2- 2 i 0.1346(6) 0.4276(6) 0.6242(3) 1. 0 d
O6 O2- 2 i 0.2245(6) 0.4079(6) 0.3935(3) 1. 0 d
O7 O2- 2 i 0.0884(8) 0.3181(8) 0.0125(4) 1. 0 d
O8 O2- 2 i -0.0106(6) 0.3270(6) 0.2715(3) 1. 0 d
O9 O2- 2 i 0.7453(6) 0.2104(6) 0.1617(3) 1. 0 d
O10 O2- 2 i 0.1276(7) -0.0109(6) 0.1301(4) 1. 0 d
O11 O2- 2 i 0.3608(6) 0.2450(6) 0.1585(3) 1. 0 d
O12 O2- 2 i 0.6086(7) 0.6056(7) 0.1869(4) 1. 0 d
O13 O2- 2 i 0.3773(7) 0.7299(6) 0.0155(3) 1. 0 d
O14 O2- 2 i 0.1678(7) 0.6075(6) 0.2189(3) 1. 0 d
O15 O2- 2 i 0.3455(8) 0.8557(7) 0.2993(3) 1. 0 d
O16 O2- 2 i 0.5768(6) 0.9700(6) 0.1005(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
|
1001545.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001545
loop_
_publ_author_name
'Choisnet, J'
'Archaimbault, F'
'Crespin, M'
'Chezina, N'
'Zvereva, I'
_publ_section_title
;
Crystal chemistry of the diluted solid solution YCaCr~x~Al~1-
x~O~4~(x<=0.07) at 1273K: reversed trends in the anisotropy of the
K~2~NiF~4~ type structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 619
_journal_page_last 628
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Y Ca Al O4'
_chemical_formula_sum 'Al Ca O4 Y'
_chemical_name_systematic 'Yttrium calcium aluminium 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 3.6434(4)
_cell_length_b 3.6434(4)
_cell_length_c 11.871(2)
_cell_volume 157.6
_refine_ls_R_factor_all 0.027
_cod_database_code 1001545
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
Y1 Y3+ 4 e 0. 0. 0.3578(1) 0.5 0 d
Ca1 Ca2+ 4 e 0. 0. 0.3578(1) 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1679(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
|
1001546.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001546
loop_
_publ_author_name
'Choisnet, J'
'Archaimbault, F'
'Crespin, M'
'Chezina, N'
'Zvereva, I'
_publ_section_title
;
Crystal chemistry of the diluted solid solution YCaCr~x~Al~1-
x~O~4~(x<=0.07) at 1273K: reversed trends in the anisotropy of the
K~2~NiF~4~ type structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 619
_journal_page_last 628
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Y Ca Al O4'
_chemical_formula_sum 'Al Ca O4 Y'
_chemical_name_systematic 'Yttrium calcium aluminium 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 3.6750(5)
_cell_length_b 3.6750(5)
_cell_length_c 12.011(2)
_cell_volume 162.2
_refine_ls_R_factor_all 0.027
_cod_database_code 1001546
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
Y1 Y3+ 4 e 0. 0. 0.3570(2) 0.5 0 d
Ca1 Ca2+ 4 e 0. 0. 0.3570(2) 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1654(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
|
1001547.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001547
loop_
_publ_author_name
'Choisnet, J'
'Archaimbault, F'
'Crespin, M'
'Chezina, N'
'Zvereva, I'
_publ_section_title
;
Crystal chemistry of the diluted solid solution YCaCr~x~Al~1-
x~O~4~(x<=0.07) at 1273K: reversed trends in the anisotropy of the
K~2~NiF~4~ type structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 619
_journal_page_last 628
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Y Ca (Al0.93 Cr0.07) O4'
_chemical_formula_sum 'Al0.93 Ca Cr0.07 O4 Y'
_chemical_name_systematic
;
Yttrium calcium aluminium chromium oxide (1/1/.9/.1/4)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.6526(3)
_cell_length_b 3.6526(3)
_cell_length_c 11.864(2)
_cell_volume 158.3
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Al.93 Ca Cr.07 O4 Y'
_cod_database_code 1001547
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
Y1 Y3+ 4 e 0. 0. 0.3592(1) 0.5 0 d
Ca1 Ca2+ 4 e 0. 0. 0.3592(1) 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.93 0 d
Cr1 Cr3+ 2 a 0. 0. 0. 0.07 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1712(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Al3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1001548.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001548
loop_
_publ_author_name
'Choisnet, J'
'Archaimbault, F'
'Crespin, M'
'Chezina, N'
'Zvereva, I'
_publ_section_title
;
Crystal chemistry of the diluted solid solution YCaCr~x~Al~1-
x~O~4~(x<=0.07) at 1273K: reversed trends in the anisotropy of the
K~2~NiF~4~ type structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 619
_journal_page_last 628
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Y Ca (Al0.93 Cr0.07) O4'
_chemical_formula_sum 'Al0.93 Ca Cr0.07 O4 Y'
_chemical_name_systematic
;
Yttrium calcium aluminium chromium oxide (1/1/.9/.1/4)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.6810(5)
_cell_length_b 3.6810(5)
_cell_length_c 12.015(2)
_cell_volume 162.8
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Al.93 Ca Cr.07 O4 Y'
_cod_database_code 1001548
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
Y1 Y3+ 4 e 0. 0. 0.3565(2) 0.5 0 d
Ca1 Ca2+ 4 e 0. 0. 0.3565(2) 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.93 0 d
Cr1 Cr3+ 2 a 0. 0. 0. 0.07 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 16 n 0.105(1) 0. 0.1622(8) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Al3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1001549.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001549
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Mixed oxides of cobalt and copper with a double pyramidal layer
structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 295
_journal_page_last 301
_journal_paper_doi 10.1016/0025-5408(92)90058-8
_journal_volume 27
_journal_year 1992
_chemical_formula_structural 'Y Ba (Co Cu) O4.96'
_chemical_formula_sum 'Ba Co Cu O4.96 Y'
_chemical_name_systematic
;
Yttrium barium cobalt copper oxide (1/1/1/1/4.96)
;
_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 3.8688(2)
_cell_length_b 3.8688(2)
_cell_length_c 7.5726(6)
_cell_volume 113.3
_refine_ls_R_factor_all 0.069
_cod_database_code 1001549
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 0.2649(11) 0.5 0 d
Cu1 Cu2+ 2 h 0.5 0.5 0.2649(11) 0.5 0 d
O1 O2- 4 i 0.5 0. 0.3137(19) 1. 0 d
O2 O2- 1 d 0.5 0.5 0. 0.96 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Co2+ 2.460
Cu2+ 2.460
O2- -2.000
|
1001550.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001550
loop_
_publ_author_name
'Pham, A Q'
'Michel, C'
'Hervieu, M'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
Substitution of lead for bismuth in the 2201-type oxide
Bi~2~BaLaCuO~6+d~
;
_journal_coden_ASTM JPCSAW
_journal_issue 1
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 65
_journal_page_last 71
_journal_paper_doi 10.1016/0022-3697(93)90115-8
_journal_volume 54
_journal_year 1993
_chemical_formula_structural '(Bi Pb) (Ba La) Cu O6'
_chemical_formula_sum 'Ba Bi Cu La O6 Pb'
_chemical_name_systematic 'Bismuth lead barium lanthanum copper oxide'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4028(6)
_cell_length_b 5.4745(6)
_cell_length_c 24.515(2)
_cell_volume 725.1
_refine_ls_R_factor_all 0.079
_cod_database_code 1001550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 n 0.033(2) 0. 0.1897(2) 0.25 0 d
Pb1 Pb2+ 16 n 0.033(2) 0. 0.1897(2) 0.25 0 d
Ba1 Ba2+ 8 i 0. 0. 0.4247(2) 0.5 0 d
La1 La3+ 8 i 0. 0. 0.4247(2) 0.5 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0. 1. 0 d
O2 O2- 8 i 0. 0. 0.0968(18) 1. 0 d
O3 O2- 32 p 0.094(13) 0.110(12) 0.3067(40) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001551.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001551
loop_
_publ_author_name
'Mouron, P'
'Odier, P'
'Choisnet, J'
_publ_section_title
;
Titanates de cuivre substitues a structure bixbyite: Les composes Cu~1-
x~ Ti~1-x~ Fe~2x~ O~3~ (0.15<x<0.33)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 87
_journal_page_last 94
_journal_paper_doi 10.1016/0022-4596(85)90167-7
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cu.6667 Ti.6667 Fe.6667 O3'
_chemical_formula_sum 'Cu0.6667 Fe0.6667 O3 Ti0.6667'
_chemical_name_systematic 'Copper titanium ferrate *'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.4312(5)
_cell_length_b 9.4312(5)
_cell_length_c 9.4312(5)
_cell_volume 838.9
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'Cu.6667 Fe.6667 O3 Ti.6667'
_cod_database_code 1001551
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-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
Cu1 Cu2+ 8 a 0.25 0.25 0.25 0.3333 0 d
Ti1 Ti4+ 8 a 0.25 0.25 0.25 0.3333 0 d
Fe1 Fe3+ 8 a 0.25 0.25 0.25 0.3333 0 d
Cu2 Cu2+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
Ti2 Ti4+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
Fe2 Fe3+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
O1 O2- 48 e 0.377(2) 0.158(5) 0.395(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1001552.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001552
loop_
_publ_author_name
'Mouron, P'
'Odier, P'
'Choisnet, J'
_publ_section_title
;
Titanates des cuivre substitues a structure bixbyite: Les composes Cu~1-
x~ Ti1~-x~ Fe~2x~ O~3~ (0.15 <= X <= 0.33)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 87
_journal_page_last 94
_journal_paper_doi 10.1016/0022-4596(85)90167-7
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cu0.66 Ti0.66 Fe0.66 O3'
_chemical_formula_sum 'Cu0.66 Fe0.66 O3 Ti0.66'
_chemical_name_systematic
;
Copper titanium iron oxide (0.66/0.66/0.66/3)
;
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.4312(5)
_cell_length_b 9.4312(5)
_cell_length_c 9.4312(5)
_cell_volume 838.9
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'Cu.66 Fe.66 O3 Ti.66'
_cod_database_code 1001552
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-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
Cu1 Cu2+ 8 a 0.25 0.25 0.25 0.33 0 d
Ti1 Ti4+ 8 a 0.25 0.25 0.25 0.33 0 d
Fe1 Fe3+ 8 a 0.25 0.25 0.25 0.33 0 d
Cu2 Cu2+ 24 d -0.030(2) 0. 0.25 0.33 0 d
Ti2 Ti4+ 24 d -0.030(2) 0. 0.25 0.33 0 d
Fe2 Fe3+ 24 d -0.030(2) 0. 0.25 0.33 0 d
O1 O2- 48 e 0.377(2) 0.158(5) 0.395(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1001553.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 01:45:38 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001553
loop_
_publ_author_name
'Guesdon, A.'
'Borel, M. M.'
'Leclaire, A.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
A series of Mixed-valent Molybdenum Monophosphates, Isotypic with
Leucophosphite Represented by CsMo~2~P~2~O~10~ and
K~1.5~Mo~2~P~2~O~10~ · H~2~O
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 1841
_journal_page_last 1849
_journal_paper_doi 10.1002/zaac.19936191106
_journal_volume 619
_journal_year 1993
_chemical_formula_structural 'Cs (Mo2 P2 O10)'
_chemical_formula_sum 'Cs Mo2 O10 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 127.38(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.428(1)
_cell_length_b 9.943(2)
_cell_length_c 12.348(2)
_cell_volume 919.8
_refine_ls_R_factor_all 0.038
_cod_database_code 1001553
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 0.23548(6) 0.19384 0.15500(5) 1. 0 d
Mo2 Mo4+ 4 e -0.00706(6) 0.02639(6) 0.40116(5) 1. 0 d
Cs1 Cs1+ 4 e 0.67813(9) 0.18176(8) 0.02814(7) 0.9 0 d
Cs2 Cs1+ 4 e 0.6397(6) 0.2643(8) 0.0807(6) 0.1 0 d
P1 P5+ 4 e 0.1443(2) 0.3064(2) 0.3515(1) 1. 0 d
P2 P5+ 4 e 0.6212(2) 0.0013(2) 0.3356(2) 1. 0 d
O1 O2- 4 e 0.0768(6) 0.0830(7) 0.1100(5) 1. 0 d
O2 O2- 4 e 0.2780(5) 0.2551(6) 0.3278(4) 1. 0 d
O3 O2- 4 e 0.2539(6) 0.1532(5) 0.0029(4) 1. 0 d
O4 O2- 4 e 0.0550(6) 0.3490(5) 0.0514(4) 1. 0 d
O5 O2- 4 e 0.4581(6) 0.0857(6) 0.2808(5) 1. 0 d
O6 O2- 4 e 0.4270(6) 0.3560(6) 0.2090(5) 1. 0 d
O7 O2- 4 e 0.0093(6) 0.1970(6) 0.3167(4) 1. 0 d
O8 O2- 4 e -0.0451(6) -0.0709(5) 0.2401(4) 1. 0 d
O9 O2- 4 e 0.2535(5) -0.0106(5) 0.5055(4) 1. 0 d
O10 O2- 4 e -0.2698(5) 0.0609(5) 0.2889(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo4+ 4.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1001554.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 01:45:38 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001554
loop_
_publ_author_name
'Guesdon, A.'
'Borel, M. M.'
'Leclaire, A.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
A series of Mixed-valent Molybdenum Monophosphates, Isotypic with
Leucophosphite Represented by CsMo~2~P~2~O~10~ and
K~1.5~Mo~2~P~2~O~10~ · H~2~O
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 1841
_journal_page_last 1849
_journal_paper_doi 10.1002/zaac.19936191106
_journal_volume 619
_journal_year 1993
_chemical_formula_structural 'K1.5 (Mo2 P2 O10) (H2 O)'
_chemical_formula_sum 'H2 K1.5 Mo2 O11 P2'
_chemical_name_systematic 'Potassium 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 128.73(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.721(2)
_cell_length_b 9.805(3)
_cell_length_c 12.329(3)
_cell_volume 916.7
_refine_ls_R_factor_all 0.041
_cod_database_code 1001554
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 0.24381(6) 0.19915(6) 0.16639(5) 1. 0 d
Mo2 Mo4+ 4 e -0.01509(6) 0.03244(6) 0.39774(5) 1. 0 d
K1 K1+ 2 b 0.5 0. 0. 1. 0 d
K2 K1+ 4 e 0.6834(3) 0.3472(3) 0.1538(2) 1. 0 d
P1 P5+ 4 e 0.1511(2) 0.3098(2) 0.3600(1) 1. 0 d
P2 P5+ 4 e 0.6278(2) 0.0124(2) 0.3415(2) 1. 0 d
O1 O2- 4 e 0.1031(7) 0.0724(7) 0.1236(6) 1. 0 d
O2 O2- 4 e 0.2825(5) 0.2555(6) 0.3406(5) 1. 0 d
O3 O2- 4 e 0.2664(6) 0.1606(6) 0.0183(4) 1. 0 d
O4 O2- 4 e 0.0622(6) 0.3501(6) 0.0589(5) 1. 0 d
O5 O2- 4 e 0.4660(6) 0.0933(6) 0.2988(5) 1. 0 d
O6 O2- 4 e 0.4280(6) 0.3685(6) 0.2172(5) 1. 0 d
O7 O2- 4 e 0.0037(6) 0.2105(6) 0.3144(5) 1. 0 d
O8 O2- 4 e -0.0707(6) -0.0582(6) 0.2225(5) 1. 0 d
O9 O2- 4 e 0.2434(5) -0.0076(6) 0.4961(4) 1. 0 d
O10 O2- 4 e -0.2797(6) 0.0837(6) 0.2902(5) 1. 0 d
O11 O2- 4 e 0.7239(9) 0.3311(9) 0.5063(7) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo4+ 3.500
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1001555.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001555
loop_
_publ_author_name
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Langbeinite, a host lattice for "V~3~O" clusters: the trivalent
vanadium phosphate K~11~V~15~P~18~O~73~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 314
_journal_page_last 318
_journal_paper_doi 10.1016/0022-4596(92)90039-X
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'K7.333 (V10 P12 O48.667)'
_chemical_formula_sum 'K7.333 O48.667 P12 V10'
_chemical_name_systematic 'Potassium tecto-vanadatophosphate *'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.896(1)
_cell_length_b 9.896(1)
_cell_length_c 9.896(1)
_cell_volume 969.1
_refine_ls_R_factor_all 0.03
_cod_database_code 1001555
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 12 b 0.4804(1) 0.7101(1) 0.3753(1) 1. 0 d
V1 V3+ 4 a 0.66315(8) 0.66315(8) 0.66315(8) 1. 0 d
V2 V3+ 4 a 0.39579(9) 0.39579(9) 0.39579(9) 1. 0 d
V3 V3+ 12 b 0.4674(5) 0.1742(5) 0.5895(5) 0.1667 0 d
K1 K1+ 4 a 0.1812(2) 0.1812(2) 0.1812(2) 1. 0 d
K2 K1+ 4 a 0.9562(2) 0.9562(2) 0.9562(2) 0.8333 0 d
O1 O2- 12 b 0.5993(5) 0.8337(4) 0.7494(5) 1. 0 d
O2 O2- 12 b 0.4552(5) 0.3018(4) 0.2300(4) 1. 0 d
O3 O2- 12 b 0.4905(4) 0.5632(4) 0.3288(4) 1. 0 d
O4 O2- 12 b 0.5599(5) 0.7336(4) 0.5061(4) 1. 0 d
O5 O2- 4 a -0.016(3) -0.016(3) -0.016(3) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
V3+ 3.000
K1+ 1.000
O2- -2.000
|
1001556.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-01 19:50:41 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001556
loop_
_publ_author_name
'Boudin, S.'
'Grandin, A.'
'Borel, M. M.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
Redetermination of the \b-Ca~2~P~2~O~7~ structure
;
_journal_coden_ASTM ACSCEE
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 2062
_journal_page_last 2064
_journal_paper_doi 10.1107/s0108270193005608
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'Ca2 (P2 O7)'
_chemical_formula_sum 'Ca2 O7 P2'
_chemical_name_systematic 'Calcium diphosphate - \b'
_space_group_IT_number 76
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 76
_symmetry_space_group_name_Hall 'P 4w'
_symmetry_space_group_name_H-M 'P 41'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 6.6858(8)
_cell_length_b 6.6858(8)
_cell_length_c 24.147(3)
_cell_volume 1079.4
_refine_ls_R_factor_all 0.031
_cod_database_code 1001556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
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
Ca1 Ca2+ 4 a 0.1374(2) 0.2313(2) 0. 1. 0 d
Ca2 Ca2+ 4 a 0.1591(2) 0.5447(2) 0.24262(5) 1. 0 d
Ca3 Ca2+ 4 a 0.7895(2) 0.7337(2) 0.13802(4) 1. 0 d
Ca4 Ca2+ 4 a 0.3627(2) 0.1054(2) 0.13548(4) 1. 0 d
P1 P5+ 4 a 0.6213(2) 0.3078(2) 0.02345(6) 1. 0 d
P2 P5+ 4 a 0.8673(2) 0.2534(2) 0.12431(5) 1. 0 d
P3 P5+ 4 a 0.0463(2) 0.7148(2) 0.01863(6) 1. 0 d
P4 P5+ 4 a 0.2873(2) 0.6462(2) 0.12074(5) 1. 0 d
O1 O2- 4 a 0.4607(6) 0.1584(6) 0.0426(2) 1. 0 d
O2 O2- 4 a 0.7727(6) 0.1984(6) -0.0133(2) 1. 0 d
O3 O2- 4 a 0.5303(7) 0.4921(6) -0.0001(2) 1. 0 d
O4 O2- 4 a 0.7395(6) 0.3776(6) 0.0789(2) 1. 0 d
O5 O2- 4 a 0.7364(6) 0.0873(6) 0.1469(2) 1. 0 d
O6 O2- 4 a 0.0519(6) 0.1769(6) 0.0953(2) 1. 0 d
O7 O2- 4 a 0.8994(6) 0.4088(6) 0.1695(2) 1. 0 d
O8 O2- 4 a 0.8537(6) 0.7907(6) 0.0433(2) 1. 0 d
O9 O2- 4 a 0.1855(6) 0.8795(6) -0.0011(2) 1. 0 d
O10 O2- 4 a 0.0229(6) 0.5542(6) -0.0249(2) 1. 0 d
O11 O2- 4 a 0.1582(6) 0.5873(6) 0.0666(2) 1. 0 d
O12 O2- 4 a 0.3450(7) 0.4526(6) 0.1474(2) 1. 0 d
O13 O2- 4 a 0.4622(6) 0.7756(6) 0.1015(2) 1. 0 d
O14 O2- 4 a 0.1474(6) 0.7722(6) 0.1572(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000
|
1001557.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001557
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Nd~2~BaCuO~5~-type structure: nickel in square planar coordination and
copper mixed valency
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 156
_journal_page_last 163
_journal_paper_doi 10.1006/jssc.1993.1018
_journal_volume 102
_journal_year 1993
_chemical_formula_structural '(Nd1.6 Sr0.4) Ba Cu O5'
_chemical_formula_sum 'Ba Cu Nd1.6 O5 Sr0.4'
_chemical_name_systematic
;
Neodymium strontium barium copper oxide (1.6/0.4/1/1/5)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.7226(5)
_cell_length_b 6.7226(5)
_cell_length_c 5.7932(5)
_cell_volume 261.8
_refine_ls_R_factor_all 0.061
_cod_original_formula_sum 'Ba Cu Nd1.6 O5 Sr.4'
_cod_database_code 1001557
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
Ba1 Ba2+ 2 b 0.5 0.5 0.5 1. 0 d
Nd1 Nd3+ 4 g 0.1737(1) 0.6737(1) 0. 0.8 0 d
Sr1 Sr2+ 4 g 0.1737(1) 0.6737(1) 0. 0.2 0 d
Cu1 Cu2+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 k 0.3686(15) 0.8686(15) 0.2623(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.400
O2- -2.000
|
1001558.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001558
loop_
_publ_author_name
'Barbey, L'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Nd~2~BaCuO~5~-type structure: nickel in square planar coordination and
copper mixed valency
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 156
_journal_page_last 163
_journal_paper_doi 10.1006/jssc.1993.1018
_journal_volume 102
_journal_year 1993
_chemical_formula_structural '(Nd1.8 Ca0.2) Ba (Cu0.6 Ni0.4) O5'
_chemical_formula_sum 'Ba Ca0.2 Cu0.6 Nd1.8 Ni0.4 O5'
_chemical_name_systematic
;
Neodymium calcium barium copper nickel oxide (1.8/0.2/1/0.6/0.4/5)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.6909(4)
_cell_length_b 6.6909(4)
_cell_length_c 5.7601(4)
_cell_volume 257.9
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'Ba Ca.2 Cu.6 Nd1.8 Ni.4 O5'
_cod_database_code 1001558
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
Ba1 Ba2+ 2 b 0.5 0.5 0.5 1. 0 d
Nd1 Nd3+ 4 g 0.1740(3) 0.6740(3) 0. 0.9 0 d
Ca1 Ca2+ 4 g 0.1740(3) 0.6740(3) 0. 0.1 0 d
Cu1 Cu2+ 2 c 0.5 0. 0.5 0.6 0 d
Ni1 Ni2+ 2 c 0.5 0. 0.5 0.4 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 k 0.3593(10) 0.8593(10) 0.2674(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nd3+ 3.000
Ca2+ 2.000
Cu2+ 2.200
Ni2+ 2.200
O2- -2.000
|
1001559.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001559
loop_
_publ_author_name
'Lucas, S'
'Groult, D'
'Nguyen, N'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Pb~1-x~Sr~4~Fe~2~O~9-d~: a layered iron oxide intergrowth of 1201- and
0201-type structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 20
_journal_page_last 30
_journal_paper_doi 10.1006/jssc.1993.1004
_journal_volume 102
_journal_year 1993
_chemical_formula_structural 'Pb0.78 Sr4 Fe2 O9'
_chemical_formula_sum 'Fe2 O9 Pb0.78 Sr4'
_chemical_name_systematic 'Lead strontium iron oxide (0.8/4/2/9)'
_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 3.8349(1)
_cell_length_b 3.8349(1)
_cell_length_c 30.664(1)
_cell_volume 451.0
_refine_ls_R_factor_all 0.085
_cod_original_formula_sum 'Fe2 O9 Pb.78 Sr4'
_cod_database_code 1001559
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
Pb1 Pb4+ 8 i 0.060(4) 0. 0. 0.1962(37) 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0851(1) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.2054(1) 1. 0 d
Fe1 Fe3+ 4 e 0. 0. 0.1499(2) 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 16 n 0.192(8) 0. 0.0694(4) 0.25 0 d
O3 O2- 8 g 0.5 0. 0.1441(6) 1. 0 d
O4 O2- 4 e 0. 0. 0.2124(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Sr2+ 2.000
Fe3+ 3.430
O2- -2.000
|
1001560.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001560
loop_
_publ_author_name
'Goreaud, M'
_publ_section_title
;
Structures comparees de (NH~4~)~2~AsCr~3~O~12~(OH) et
Cs~2~AsCr~3~O~12~(OH): tendance a la formation d'une charpente
tridimensionelle par association d'heteropolyanions
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 236
_journal_page_last 241
_journal_paper_doi 10.1006/jssc.1993.1027
_journal_volume 102
_journal_year 1993
_chemical_formula_structural 'Cs2 (As Cr3 O12 (O H))'
_chemical_formula_sum 'As Cr3 Cs2 H O13'
_chemical_name_systematic 'Dicaesium tecto-hydroxotrichromatoarsenate'
_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 94.006(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.544(1)
_cell_length_b 8.098(2)
_cell_length_c 15.362(1)
_cell_volume 1308.5
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'H As Cr3 Cs2 O13'
_cod_database_code 1001560
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.033(1) -0.001(1) 0.0068(8) 0.0193(9) -0.003(1) 0.0264(9)
Cs2 0.034(1) -0.001(1) 0.0057(8) 0.0219(9) 0.002(1) 0.0242(9)
As1 0.018(1) 0.001(2) 0.007(1) 0.010(1) 0.002(2) 0.017(1)
Cr1 0.026(2) 0.001(3) 0.009(2) 0.019(2) 0.001(3) 0.018(2)
Cr2 0.023(2) 0.001(3) 0.012(2) 0.019(3) -0.001(3) 0.026(3)
Cr3 0.026(2) 0.003(3) 0.006(2) 0.013(2) 0.001(3) 0.021(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 e 0.3326(2) 0.1360(3) 0.0943(1) 1. 0 d
Cs2 Cs1+ 4 e 0.0417(2) 0.1282(4) 0.3717(1) 1. 0 d
As1 As5+ 4 e 0.7253(3) 0.2466(5) 0.2235(2) 1. 0 d
Cr1 Cr6+ 4 e 0.6542(5) 0.1335(9) 0.4223(3) 1. 0 d
Cr2 Cr6+ 4 e 0.9634(5) 0.1355(9) 0.1116(3) 1. 0 d
Cr3 Cr6+ 4 e 0.3359(5) 0.3738(9) 0.3114(3) 1. 0 d
O1 O2- 4 e 0.676(2) 0.441(3) 0.191(2) 1. 1 d
O2 O2- 4 e 0.736(2) 0.234(3) 0.332(1) 1. 0 d
O3 O2- 4 e 0.875(2) 0.238(4) 0.200(1) 1. 0 d
O4 O2- 4 e 0.632(2) 0.101(3) 0.170(1) 1. 0 d
O5 O2- 4 e 0.591(2) 0.279(4) 0.478(2) 1. 0 d
O6 O2- 4 e 0.551(2) -0.001(3) 0.384(2) 1. 0 d
O7 O2- 4 e 0.766(3) 0.045(4) 0.480(2) 1. 0 d
O8 O2- 4 e 0.044(2) 0.278(3) 0.065(2) 1. 0 d
O9 O2- 4 e 0.062(2) 0.010(4) 0.161(2) 1. 0 d
O10 O2- 4 e 0.867(3) 0.045(4) 0.045(2) 1. 0 d
O11 O2- 4 e 0.461(2) 0.294(3) 0.273(2) 1. 0 d
O12 O2- 4 e 0.213(2) 0.351(3) 0.245(2) 1. 0 d
O13 O2- 4 e 0.313(2) 0.290(3) 0.403(2) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
As5+ 5.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
|
1001561.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001561
loop_
_publ_author_name
'Rulmont, A'
'Tarte, P'
'Cartie, B'
'Choisnet, J'
_publ_section_title
;
Solid solutions Ca~3~Sn~2+x~Si(Ge)~1-x~Ga~2~O~12~ (0<x<0.95) and
tetrahedral coordination of Sn^4+^ in the garnet structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1006/jssc.1993.1150
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'Ca3 Sn2 Si Ga2 O12'
_chemical_formula_sum 'Ca3 Ga2 O12 Si Sn2'
_chemical_name_systematic
;
Tricalcium ditin(IV) silicon digallium oxide
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.485
_cell_length_b 12.485
_cell_length_c 12.485
_cell_volume 1946.1
_refine_ls_R_factor_all 0.04
_cod_database_code 1001561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
Sn1 Sn4+ 16 a 0. 0. 0. 1. 0 d
Ga1 Ga3+ 24 d 0.375 0. 0.25 0.6667 0 d
Si1 Si4+ 24 d 0.375 0. 0.25 0.3333 0 d
O1 O2- 96 h 0.962(1) 0.050(1) 0.157(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sn4+ 4.000
Ga3+ 3.000
Si4+ 4.000
O2- -2.000
|
1001562.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001562
loop_
_publ_author_name
'Rulmont, A'
'Tarte, P'
'Cartie, B'
'Choisnet, J'
_publ_section_title
;
Solid solutions Ca~3~Sn~2+x~Si(Ge)~1-x~Ga~2~O~12~ (0<x<0.95) and
tetrahedral coordination of Sn^4+^ in the garnet structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1006/jssc.1993.1150
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'Ca3 Sn2.05 Si0.95 Ga2 O12'
_chemical_formula_sum 'Ca3 Ga2 O12 Si0.95 Sn2.05'
_chemical_name_systematic
;
Calcium tin silicon gallium oxide (3/2.1/1/2/12)
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.494
_cell_length_b 12.494
_cell_length_c 12.494
_cell_volume 1950.3
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Ca3 Ga2 O12 Si.95 Sn2.05'
_cod_database_code 1001562
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
Sn1 Sn4+ 16 a 0. 0. 0. 1. 0 d
Ga1 Ga3+ 24 d 0.375 0. 0.25 0.6667 0 d
Si1 Si4+ 24 d 0.375 0. 0.25 0.3167 0 d
Sn2 Sn4+ 24 d 0.375(1) 0. 0.25 0.0166 0 d
O1 O2- 96 h 0.963(2) 0.049(1) 0.155(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sn4+ 4.000
Ga3+ 3.000
Si4+ 4.000
O2- -2.000
|
1001563.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001563
loop_
_publ_author_name
'Rulmont, A'
'Tarte, P'
'Cartie, B'
'Choisnet, J'
_publ_section_title
;
Solid solutions Ca~3~Sn~2+x~Si(Ge)~1-x~Ga~2~O~12~ (0<x<0.95) and
tetrahedral coordination of Sn^4+^ in the garnet structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 165
_journal_page_last 176
_journal_paper_doi 10.1006/jssc.1993.1150
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'Ca3 Sn2.95 Si.05 Ga2 O12'
_chemical_formula_sum 'Ca3 Ga2 O12 Si0.05 Sn2.95'
_chemical_name_systematic
;
Calcium tin silicon gallium oxide (3/3/.05/2/12)
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.679
_cell_length_b 12.679
_cell_length_c 12.679
_cell_volume 2038.2
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Ca3 Ga2 O12 Si.05 Sn2.95'
_cod_database_code 1001563
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
Sn1 Sn4+ 16 a 0. 0. 0. 1. 0 d
Ga1 Ga3+ 24 d 0.375 0. 0.25 0.6667 0 d
Si1 Si4+ 24 d 0.375 0. 0.25 0.0166 0 d
Sn2 Sn4+ 24 d 0.375(1) 0. 0.25 0.3167 0 d
O1 O2- 96 h 0.966(2) 0.048(1) 0.153(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sn4+ 4.000
Ga3+ 3.000
Si4+ 4.000
O2- -2.000
|
1001564.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001564
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A vanadium(III) phosphate with V~2~O~10~ octahedral units:
KV~4~P~7~O~24~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 193
_journal_page_last 201
_journal_paper_doi 10.1006/jssc.1993.1153
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'K (P7 V4 O24)'
_chemical_formula_sum 'K O24 P7 V4'
_chemical_name_systematic 'Potassium tecto-phosphatovanadate(III) *'
_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 112.757(5)
_cell_angle_beta 109.226(7)
_cell_angle_gamma 104.675(5)
_cell_formula_units_Z 2
_cell_length_a 10.0846(7)
_cell_length_b 10.2309(6)
_cell_length_c 10.8283(9)
_cell_volume 874.9
_refine_ls_R_factor_all 0.023
_cod_database_code 1001564
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
V1 V3+ 2 i 0.75498(2) 0.14970(2) 0.25561(2) 1. 0 d
V2 V3+ 2 i 0.37412(2) 0.22301(2) 0.88604(2) 1. 0 d
V3 V3+ 2 i 0.07363(2) 0.68772(2) 0.07401(2) 1. 0 d
V4 V3+ 2 i 0.42673(3) 0.58143(2) 0.41113(2) 1. 0 d
P1 P5+ 2 i 0.38321(4) 0.93742(4) 0.11691(4) 1. 0 d
P2 P5+ 2 i 0.50103(4) 0.27387(4) 0.24211(4) 1. 0 d
P3 P5+ 2 i 0.24365(4) 0.81280(4) 0.43424(4) 1. 0 d
P4 P5+ 2 i 0.30263(4) 0.51073(4) 0.05170(4) 1. 0 d
P5 P5+ 2 i 0.99840(4) 0.00662(4) 0.22450(4) 1. 0 d
P6 P5+ 2 i 0.06493(4) 0.32096(4) 0.26257(4) 1. 0 d
P7 P5+ 2 i 0.27241(4) 0.13098(4) 0.52037(4) 1. 0 d
K1 K1+ 2 i 0.86440(6) 0.57356(6) 0.32447(6) 1. 0 d
O1 O2- 2 i 0.9650(1) 0.3223(1) 0.3413(1) 1. 0 d
O2 O2- 2 i 0.5537(1) -0.0451(1) 0.1739(1) 1. 0 d
O3 O2- 2 i 0.6906(1) 0.1085(1) 0.0473(1) 1. 0 d
O4 O2- 2 i 0.6707(1) 0.3016(1) 0.2972(1) 1. 0 d
O5 O2- 2 i 0.8275(1) 0.1810(1) 0.4606(1) 1. 0 d
O6 O2- 2 i 0.8330(1) -0.0211(1) 0.1979(1) 1. 0 d
O7 O2- 2 i 0.2677(1) 0.3530(1) -0.0790(1) 1. 0 d
O8 O2- 2 i 0.4323(2) 0.2682(1) 0.0949(1) 1. 0 d
O9 O2- 2 i 0.5868(1) 0.3615(1) -0.0465(1) 1. 0 d
O10 O2- 2 i 0.2770(1) 0.1781(1) 0.6701(1) 1. 0 d
O11 O2- 2 i 0.1106(1) 0.7126(1) 0.2713(1) 1. 0 d
O12 O2- 2 i 0.2904(1) 0.8387(1) 0.1580(1) 1. 0 d
O13 O2- 2 i 0.0022(2) 0.6650(1) 0.8746(1) 1. 0 d
O14 O2- 2 i 0.8620(1) 0.4885(1) -0.0102(1) 1. 0 d
O15 O2- 2 i 0.0154(1) 0.8714(1) 0.1277(1) 1. 0 d
O16 O2- 2 i 0.2299(1) 0.4409(1) 0.3745(1) 1. 0 d
O17 O2- 2 i 0.4898(1) 0.3945(1) 0.3726(1) 1. 0 d
O18 O2- 2 i 0.3749(1) 0.7671(1) 0.4623(1) 1. 0 d
O19 O2- 2 i 0.6400(1) 0.7391(1) 0.4934(1) 1. 0 d
O20 O2- 2 i 0.3682(2) 0.5274(1) 0.2067(1) 1. 0 d
O21 O2- 2 i 0.4020(1) 0.1099(1) 0.2180(1) 1. 0 d
O22 O2- 2 i 0.3177(1) 0.9912(1) 0.4671(1) 1. 0 d
O23 O2- 2 i 0.0668(1) 0.1482(1) 0.2040(1) 1. 0 d
O24 O2- 2 i 0.0922(1) 0.0635(1) 0.4002(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001565.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001565
loop_
_publ_author_name
'Gueho, C'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A Mo(V) monophosphate with an intersecting tunnel structure:
K~2~Mo~2~P~2~O~11~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 202
_journal_page_last 208
_journal_paper_doi 10.1006/jssc.1993.1154
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'K2 (Mo2 P2 O11)'
_chemical_formula_sum 'K2 Mo2 O11 P2'
_chemical_name_systematic 'Dipotassium tecto-diphosphatodimolybdate(V)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 97.95(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.867(2)
_cell_length_b 10.122(1)
_cell_length_c 9.903(2)
_cell_volume 979.5
_exptl_crystal_density_meas 3.44
_refine_ls_R_factor_all 0.041
_cod_database_code 1001565
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 0.34571(4) 0.08548(5) 0.13802(5) 1. 0 d
Mo2 Mo5+ 4 e 0.07300(5) 0.31979(5) 0.14807(5) 1. 0 d
P1 P5+ 4 e 0.3938(1) 0.3789(1) 0.3156(1) 1. 0 d
P2 P5+ 4 e 0.1276(1) 0.0753(1) 0.3567(1) 1. 0 d
K1 K1+ 2 a 0. 0. 0. 1. 0 d
K2 K1+ 4 e 0.7635(2) 0.1755(2) 0.3033(4) 1. 0 d
K3 K1+ 4 e 0.5092(4) 0.0823(5) 0.5112(4) 0.5 0 d
O1 O2- 4 e 0.2822(5) -0.0602(4) 0.0766(5) 1. 0 d
O2 O2- 4 e 0.4282(4) 0.1449(5) -0.0288(4) 1. 0 d
O3 O2- 4 e 0.2761(4) 0.0607(5) 0.3259(4) 1. 0 d
O4 O2- 4 e 0.5308(4) 0.0043(5) 0.2248(5) 1. 0 d
O5 O2- 4 e 0.1916(4) 0.1912(4) 0.0963(4) 1. 0 d
O6 O2- 4 e 0.4430(4) 0.2596(5) 0.2409(5) 1. 0 d
O7 O2- 4 e -0.0758(5) 0.2569(5) 0.0677(5) 1. 0 d
O8 O2- 4 e -0.0338(5) 0.4740(5) 0.2275(5) 1. 0 d
O9 O2- 4 e 0.1309(4) 0.4492(5) 0.0107(4) 1. 0 d
O10 O2- 4 e 0.0638(5) 0.2132(4) 0.3232(5) 1. 0 d
O11 O2- 4 e 0.2419(4) 0.4076(5) 0.2763(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001566.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001566
loop_
_publ_author_name
'Grandin, A'
'Chardon, J'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A mixed valent vanadium phosphate closely related to BaV~2~P~2~O~10~:
AgV~2~P~2~O~10~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 226
_journal_page_last 231
_journal_paper_doi 10.1006/jssc.1993.1157
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'Ag (V2 P2 O10)'
_chemical_formula_sum 'Ag O10 P2 V2'
_chemical_name_systematic
;
Silver tecto-vanadato(IV)vanadatodiphosphate
;
_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 91.46(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.256(1)
_cell_length_b 8.117(1)
_cell_length_c 16.966(1)
_cell_volume 723.6
_refine_ls_R_factor_all 0.028
_cod_database_code 1001566
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
Ag1 Ag1+ 4 e 0.07526(5) 0.20627(3) 0.18857(2) 1. 0 d
V1 V4+ 4 e 0.14413(8) 0.86962(6) 0.06988(3) 1. 0 d
V2 V5+ 4 e 0.46419(9) 0.03216(6) 0.35275(3) 1. 0 d
P1 P5+ 4 e 0.3664(1) 0.26446(8) 0.01677(4) 1. 0 d
P2 P5+ 4 e 0.3564(1) 0.42347(8) 0.31759(4) 1. 0 d
O1 O2- 4 e 0.1727(4) 0.6911(3) 0.1095(1) 1. 0 d
O2 O2- 4 e 0.8632(4) 0.8546(3) -0.0134(1) 1. 0 d
O3 O2- 4 e 0.8820(4) 0.9710(3) 0.1386(1) 1. 0 d
O4 O2- 4 e 0.3837(4) 0.8271(3) -0.0141(1) 1. 0 d
O5 O2- 4 e 0.3988(4) 0.9799(3) 0.1413(1) 1. 0 d
O6 O2- 4 e 0.2285(4) -0.0757(3) 0.3237(2) 1. 0 d
O7 O2- 4 e 0.3582(4) 0.2360(3) 0.3028(1) 1. 0 d
O8 O2- 4 e 0.6749(4) 0.0052(3) 0.2649(1) 1. 0 d
O9 O2- 4 e 0.6566(4) 0.8633(3) 0.4057(1) 1. 0 d
O10 O2- 4 e 0.3416(4) 0.1103(3) 0.4478(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
V4+ 4.000
V5+ 5.000
P5+ 5.000
O2- -2.000
|
1001567.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001567
loop_
_publ_author_name
'Ledesert, M'
'Labbe, Ph'
'McCarroll, W H'
'Leligny, H'
'Raveau, B'
_publ_section_title
;
La~5~Mo~4~O~16~: a new structural type related to perovskite
withextremely short Mo-Mo bonds
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 143
_journal_page_last 150
_journal_paper_doi 10.1006/jssc.1993.1202
_journal_volume 105
_journal_year 1993
_chemical_formula_structural 'La5 Mo4 O16'
_chemical_formula_sum 'La5 Mo4 O16'
_chemical_name_systematic 'Lanthanum molybdenum oxide (5/4/16)'
_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 95.067(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.9638(7)
_cell_length_b 7.9958(5)
_cell_length_c 10.3345(7)
_cell_volume 655.5
_refine_ls_R_factor_all 0.031
_cod_database_code 1001567
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
La1 La3+ 8 j 0.27297(4) 0.24497(5) 0.21054(3) 1. 0 d
La2 La3+ 2 c 0. 0. 0.5 1. 0 d
Mo1 Mo5+ 2 a 0. 0. 0. 1. 0 d
Mo2 Mo4+ 2 b 0.5 0. 0. 1. 0 d
Mo3 Mo4+ 4 i 0.56078(8) 0. 0.39747(6) 1. 0 d
O1 O2- 8 j 0.0375(5) 0.2630(6) 0.3585(4) 1. 0 d
O2 O2- 4 i 0.2863(7) 0.5 0.3263(5) 1. 0 d
O3 O2- 4 i 0.3087(7) 0. 0.4314(6) 1. 0 d
O4 O2- 4 i 0.4601(8) 0. 0.1889(6) 1. 0 d
O5 O2- 4 i 0.0729(9) 0. 0.1740(7) 1. 0 d
O6 O2- 8 j 0.046(1) 0.250(1) .000(1) 0.5 0 d
O7 O2- 8 j 0.246(1) 0.967(1) 0.9574(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo5+ 5.000
Mo4+ 4.000
O2- -2.000
|
1001568.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001568
loop_
_publ_author_name
'Crespoa, P'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new mixed-valent vanadium phosphate with a tunnel structure
Cd~5~V~3~P~6~O~25~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 307
_journal_page_last 312
_journal_paper_doi 10.1006/jssc.1993.1221
_journal_volume 105
_journal_year 1993
_chemical_formula_structural 'Cd5 (V3 P6 O25)'
_chemical_formula_sum 'Cd5 O25 P6 V3'
_chemical_name_systematic
;
Pentacadmium tecto-divanado(III)vanado(IV)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 103.07(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.861(1)
_cell_length_b 4.710(1)
_cell_length_c 24.160(2)
_cell_volume 1869.0
_refine_ls_R_factor_all 0.029
_cod_database_code 1001568
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 a 0. 0. 0. 1. 0 d
Cd2 Cd2+ 8 f 0.16719(2) 0.4781(1) 0.20952(2) 1. 0 d
Cd3 Cd2+ 8 f 0.44023(2) -0.0237(1) 0.11704(2) 1. 0 d
V1 V4+ 4 e 0. -0.0605(3) 0.25 1. 0 d
V2 V3+ 8 f 0.26883(4) 0.4943(2) 0.41304(3) 1. 0 d
P1 P5+ 8 f 0.32368(7) 0.5112(4) 0.17458(5) 1. 0 d
P2 P5+ 8 f 0.07178(8) -0.0450(3) 0.14065(6) 1. 0 d
P3 P5+ 8 f 0.15001(8) 0.4724(3) 0.00305(5) 1. 0 d
O1 O2- 4 e 0. 0.277(2) 0.25 1. 0 d
O2 O2- 8 f 0.0627(3) 0.803(1) 0.1967(2) 1. 0 d
O3 O2- 8 f 0.0950(3) 0.847(1) 0.3118(2) 1. 0 d
O4 O2- 8 f 0.1681(3) 0.271(1) 0.3622(2) 1. 0 d
O5 O2- 8 f 0.3653(3) 0.705(1) 0.4636(2) 1. 0 d
O6 O2- 8 f 0.2891(3) 0.1618(9) 0.4579(2) 1. 0 d
O7 O2- 8 f 0.3436(3) 0.360(1) 0.3644(2) 1. 0 d
O8 O2- 8 f 0.2452(3) 0.8139(9) 0.3538(2) 1. 0 d
O9 O2- 8 f 0.1834(3) 0.6242(9) 0.4512(2) 1. 0 d
O10 O2- 8 f 0.3005(3) 0.612(1) 0.2300(2) 1. 0 d
O11 O2- 8 f 0.0644(3) 0.2750(9) 0.1483(2) 1. 0 d
O12 O2- 8 f 0.0032(3) 0.859(1) 0.0918(2) 1. 0 d
O13 O2- 8 f 0.0693(3) 0.625(1) -0.0221(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
V4+ 4.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001569.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001569
loop_
_publ_author_name
'Domenges, B'
'Abbattista, F'
'Michel, C'
'Vallino, M'
'Barbey, L'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
A one-dimensional cuprate closely related to the "0212"-structure:
Nd~2~Ba~4~Cu~2~O~9~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 271
_journal_page_last 281
_journal_paper_doi 10.1006/jssc.1993.1286
_journal_volume 106
_journal_year 1993
_chemical_formula_structural 'Nd2 Ba4 Cu2 O9'
_chemical_formula_sum 'Ba4 Cu2 Nd2 O9'
_chemical_name_systematic 'Dineodymium tetrabarium dicopper oxide'
_space_group_IT_number 118
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 118
_symmetry_space_group_name_Hall 'P -4 -2n'
_symmetry_space_group_name_H-M 'P -4 n 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.0717(2)
_cell_length_b 12.0717(2)
_cell_length_c 3.8737(1)
_cell_volume 564.5
_refine_ls_R_factor_all 0.057
_cod_database_code 1001569
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2+z
-y,x,-z
1/2+y,1/2+x,1/2-z
-x,-y,z
1/2+x,1/2-y,1/2+z
y,-x,-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+ 8 i 0.1132(3) 0.1761(3) 0.75 1. 0 d
Nd1 Nd3+ 4 f 0.3879(3) 0.1121(3) 0.25 1. 0 d
Cu1 Cu2+ 4 f 0.1005(6) 0.3995(6) 0.25 1. 0 d
O1 O2- 4 g 0.404(2) 0.904(2) 0.25 1. 0 d
O2 O2- 2 d 0. 0. 0.5 1. 0 d
O3 O2- 4 f 0.245(2) 0.255(2) 0.25 1. 0 d
O4 O2- 8 i -0.026(2) 0.300(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nd3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001570.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001570
loop_
_publ_author_name
'Michel, C'
'Pelloquin, D'
'Hervieu, M'
'Raveau, B'
'Bouree, F'
_publ_section_title
;
Neutron diffraction study of the modulation free 2201-type structure:
BiPbBaLaCuO~6~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 991
_journal_page_last 996
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(Bi Pb) (Ba La) Cu O6'
_chemical_formula_sum 'Ba Bi Cu La O6 Pb'
_chemical_name_systematic 'Bismuth lead barium lanthanum copper oxide'
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2n 2bc'
_symmetry_space_group_name_H-M 'P n a n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4071(3)
_cell_length_b 5.4895(4)
_cell_length_c 24.549(2)
_cell_volume 728.7
_refine_ls_R_factor_all 0.024
_cod_database_code 1001570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
x,1/2-y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,-y,z
-x,1/2+y,1/2+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
Bi1 Bi3+ 8 e -0.0052(20) 0.2666(8) 0.0605(1) 0.5 0 d
Pb1 Pb2+ 8 e -0.0052(20) 0.2666(8) 0.0605(1) 0.5 0 d
Ba1 Ba2+ 8 e 0.0089(22) 0.75 0.1756(1) 0.5 0 d
La1 La3+ 8 e 0.0089(22) 0.75 0.1756(1) 0.5 0 d
Cu1 Cu2+ 4 d 0.5 0.75 0.25 1. 0 d
O1 O2- 8 e 0.75 0. 0.25 1. 0 d
O2 O2- 8 e 0.4966(22) 0.7814(11) 0.1464(2) 1. 0 d
O3 O2- 8 e 0.9025(10) 0.6450(9) 0.0696(3) 0.5 0 d
O4 O2- 8 e 0.0975(10) 0.6450(9) 0.0696(3) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001571.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001571
loop_
_publ_author_name
'Pelloquin, D'
'Maignan, A'
'Caldes, M'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
The bismuth oxycarbonate Bi~2~Sr~6-x~Cu~3~O~10~(CO~3~)~2~. A new 40K
superconductor, second member of the series
(Bi~2~Sr~2~CuO~6~)~n~(Sr~2~CuO~2~CO~3~)~n~'
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 199
_journal_page_last 205
_journal_paper_doi 10.1016/0921-4534(93)90503-I
_journal_volume 212
_journal_year 1993
_chemical_formula_structural 'Bi2 Sr5 Cu3 (C O3)2 O10'
_chemical_formula_sum 'C2 Bi2 Cu3 O16 Sr5'
_chemical_name_systematic
;
Dibismuth pentastrontium tricopper bis(carbonate) decaoxide
;
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.469(2)
_cell_length_b 5.483(2)
_cell_length_c 54.26(1)
_cell_volume 1627.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Bi2 Cu3 O16 Sr5'
to 'C2 Bi2 Cu3 O16 Sr5'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1001571
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 i 0. 0. 0.221 1. 0 d
Sr1 Sr2+ 8 i 0. 0. 0.671 0.833 0 d
Sr2 Sr2+ 8 i 0. 0. 0.604 0.833 0 d
Sr3 Sr2+ 8 i 0. 0. 0.534 0.833 0 d
Cu1 Cu3+ 8 i 0. 0. 0.137 1. 0 d
Cu2 Cu3+ 4 a 0. 0. 0. 1. 0 d
C1 C4+ 8 i 0. 0. 0.069 1. 0 d
O1 O2- 8 i 0. 0. 0.721 1. 0 d
O2 O2- 8 i 0. 0. 0.171 1. 0 d
O3 O2- 8 i 0. 0. 0.104 1. 0 d
O4 O2- 8 i 0. 0. 0.034 1. 0 d
O5 O2- 16 j 0.25 0.25 0.137 1. 0 d
O6 O2- 8 e 0.25 0.25 0. 1. 0 d
O7 O2- 32 p 0.17 0.17 0.069 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu3+ 2.670
C4+ 4.000
O2- -2.000
|
1001572.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001572
loop_
_publ_author_name
'Maignan, A'
'Van Tendeloo, G'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
A new "1212" mercury-based 90K superconductor: Y~0.6~Ca~0.4~Ba~2~(Hg~1-
x~M~x~)Cu~2~O~6+y~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 239
_journal_page_last 244
_journal_paper_doi 10.1016/0921-4534(93)90510-W
_journal_volume 212
_journal_year 1993
_chemical_formula_analytical 'Y0.63 Ca0.53 Ba2 Cu2.21 Hg0.63 6.6'
_chemical_formula_structural '(Y0.6 Ca0.4) Ba2 Hg0.73 Cu2 O6.6'
_chemical_formula_sum 'Ba2 Ca0.4 Cu2 Hg0.73 O6.6 Y0.6'
_chemical_name_systematic
;
Yttrium calcium barium mercury copper oxide (0.6/0.4/2/0.7/2/6.6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.870(1)
_cell_length_b 3.870(1)
_cell_length_c 12.537(1)
_cell_volume 187.8
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'Ba2 Ca.4 Cu2 Hg.73 O6.6 Y.6'
_cod_database_code 1001572
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. 0.73(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2137(3) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 0.6 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.4 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3728(3) 1. 0 d
O1 O2- 2 g 0. 0. 0.163(3) 1. 0 d
O2 O2- 4 i 0. 0.5 0.385(2) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.6(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Y3+ 3.000
Ca2+ 2.000
Cu3+ 2.570
O2- -2.000
|
1001573.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001573
loop_
_publ_author_name
'Pelloquin, D'
'Michel, C'
'Van Tendeloo, G'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new "1201" mercury cuprate. The 27K-superconductor Hg~0.5~Bi~0.5~Sr~2-
x~La~x~CuO~5-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 87
_journal_page_last 92
_journal_paper_doi 10.1016/0921-4534(93)90111-3
_journal_volume 214
_journal_year 1993
_chemical_formula_structural '(Hg0.5 Bi0.5) (Sr1.5 La0.5) Cu O5'
_chemical_formula_sum 'Bi0.5 Cu Hg0.5 La0.5 O5 Sr1.5'
_chemical_name_systematic
;
Mercury bismuth strontium lanthanum copper oxide (0.5/0.5/1.5/0.5/1/5)
;
_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 3.7753(2)
_cell_length_b 3.7753(2)
_cell_length_c 8.8765(5)
_cell_volume 126.5
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Bi.5 Cu Hg.5 La.5 O5 Sr1.5'
_cod_database_code 1001573
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 Bi5+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2948(4) 0.75 0 d
La1 La3+ 2 h 0.5 0.5 0.2948(4) 0.25 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.228(3) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi5+ 5.000
Sr2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001574.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001574
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Michel, C'
'Van Tendeloo, G'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
A 94K Hg-based superconductor with a "1212" structure
Hg~0.5~Bi~0.5~Sr~2~Ca~1-x~R~x~Cu~2~O~6+d~ (R=Nd,Y,Pr)
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 257
_journal_page_last 263
_journal_paper_doi 10.1016/0921-4534(93)90069-3
_journal_volume 216
_journal_year 1993
_chemical_formula_structural '(Hg0.5 Bi0.5) Sr2 (Nd0.6 Ca0.4) Cu2 O6.6'
_chemical_formula_sum 'Bi0.5 Ca0.4 Cu2 Hg0.5 Nd0.6 O6.6 Sr2'
_chemical_name_systematic
;
Mercury bismuth strontium neodymium calcium copper oxide
(0.5/0.5/2/0.6/0.4/2/6.6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8259(2)
_cell_length_b 3.8259(2)
_cell_length_c 12.0029(6)
_cell_volume 175.7
_refine_ls_R_factor_all 0.069
_cod_original_formula_sum 'Bi.5 Ca.4 Cu2 Hg.5 Nd.6 O6.6 Sr2'
_cod_database_code 1001574
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 0.2121(5) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3592(7) 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.4 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 0.6 0 d
O1 O2- 4 i 0.5 0. 0.373(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.167(3) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.6 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.050
Ca2+ 2.000
Nd3+ 3.000
O2- -2.000
|
1001575.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001575
loop_
_publ_author_name
'Martin, C'
'Huve, M'
'Van Tendeloo, G'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A mercury-based superconducting cuprate, intergrowth of the 2201 and
1201 structures Tl~2~HgBa~4~Cu~2~O~10+y~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 274
_journal_page_last 278
_journal_paper_doi 10.1016/0921-4534(93)90590-M
_journal_volume 212
_journal_year 1993
_chemical_formula_structural 'Tl2 Hg Ba4 Cu2 O10'
_chemical_formula_sum 'Ba4 Cu2 Hg O10 Tl2'
_chemical_name_systematic
;
Dithallium(III) mercury tetrabarium 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 3.8584(1)
_cell_length_b 3.8584(1)
_cell_length_c 42.2031(9)
_cell_volume 628.3
_refine_ls_R_factor_all 0.101
_cod_database_code 1001575
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. 1. 0 d
Tl1 Tl3+ 4 e 0. 0. 0.2240(1) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1134(4) 1. 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0673(2) 1. 0 d
Ba2 Ba2+ 4 e 0.5 0.5 0.1598(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.050(1) 1. 0 d
O2 O2- 8 g 0.5 0. 0.114(1) 1. 0 d
O3 O2- 4 e 0. 0. 0.180(1) 1. 0 d
O4 O2- 4 e 0.5 0.5 0.229(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Tl3+ 3.000
Cu2+ 2.000
Ba2+ 2.000
O2- -2.000
|
1001576.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001576
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Huve, M'
'Labbe, Ph'
'Ledesert, M'
'Leligny, H'
'Raveau, B'
_publ_section_title
;
A Sr-rich 1223 cuprate, Tl~1+x~Ba~2/3~Sr~4/3~Ca~2-x~Cu~3~O~9~ with a
T~c~ of 110K . A single-crystal study.
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 106
_journal_page_last 112
_journal_paper_doi 10.1016/0921-4534(93)90799-V
_journal_volume 217
_journal_year 1993
_chemical_formula_structural 'Tl1.16 (Ba0.72 Sr1.28) Ca1.84 Cu3 O9'
_chemical_formula_sum 'Ba0.72 Ca1.84 Cu3 O9 Sr1.28 Tl1.16'
_chemical_name_systematic
;
Thallium barium strontium calcium copper oxide (1.2/0.7/1.3/1.8/3/9)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8274(4)
_cell_length_b 3.8274(4)
_cell_length_c 15.524(3)
_cell_volume 227.4
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ba.72 Ca1.84 Cu3 O9 Sr1.28 Tl1.16'
_cod_database_code 1001576
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 0.046(3) 0. 0. 0.024(1) 0. 0.081(5)
Cu1 0.0067(9) 0. 0. 0.0067(9) 0. 0.009(1)
Cu2 0.0078(6) 0. 0. 0.0078(6) 0. 0.011(1)
Ba1 0.0070(3) 0. 0. 0.0070(3) 0. 0.0097(5)
Sr1 0.0070(3) 0. 0. 0.0070(3) 0. 0.0097(5)
Ca1 0.0065(6) 0. 0. 0.0065(6) 0. 0.010(1)
Tl2 0.0065(6) 0. 0. 0.0065(6) 0. 0.010(1)
O1 0.004(6) 0. 0. 0.026(9) 0. 0.021(6)
O2 0.006(4) 0. 0. 0.009(4) 0. 0.020(4)
O3 0.021(5) 0. 0. 0.021(5) 0. 0.012(6)
O4 0.030(9) 0. 0. 0.030(9) 0. 0.004(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0.0872(8) 0. 0. 0.25 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2902(2) 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1690(1) 0.36(2) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1690(1) 0.64(2) 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.3931(2) 0.92(1) 0 d
Tl2 Tl3+ 2 h 0.5 0.5 0.3931(2) 0.08(1) 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 4 i 0.5 0. 0.2964(6) 1. 0 d
O3 O2- 2 g 0. 0. 0.131(1) 1. 0 d
O4 O2- 1 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cu2+ 2.280
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
O2- -2.000
|
1001577.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001577
loop_
_publ_author_name
'Pelloquin, D'
'Caldes, M T'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Lead substitution in the 30K-superconductor Bi~2~Sr~4-y~Cu~2~CO~3~O~8-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 27
_journal_page_last 33
_journal_paper_doi 10.1016/0921-4534(93)90791-N
_journal_volume 217
_journal_year 1993
_chemical_formula_structural '(Bi1.5 Pb0.5) Sr3.5 Cu2 O8 (C O3)'
_chemical_formula_sum 'C Bi1.5 Cu2 O11 Pb0.5 Sr3.5'
_chemical_name_systematic
;
Bismuth lead strontium copper oxide carbonate (1.5/0.5/3.5/2/8/1)
;
_space_group_IT_number 67
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 67
_symmetry_space_group_name_Hall '-A 2b 2b'
_symmetry_space_group_name_H-M 'A b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.468(5)
_cell_length_b 5.427(5)
_cell_length_c 39.530(4)
_cell_volume 1173.0
_refine_ls_R_factor_all 0.09
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Bi1.5 Cu2 O11 Pb0.5 Sr3.5' to 'C Bi1.5 Cu2 O11 Pb0.5 Sr3.5'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Bi1.5 Cu2 O11 Pb.5 Sr3.5'
_cod_database_code 1001577
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,1/2-y,z
x,1/2-y,-z
-x,-y,-z
x,-y,z
x,1/2+y,-z
-x,1/2+y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,-y,1/2+z
x,-y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
x,y,1/2-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
Bi1 Bi3+ 8 m 0.25 0. 0.0383(2) 0.75 0 d
Pb1 Pb2+ 8 m 0.25 0. 0.0383(2) 0.25 0 d
Sr1 Sr2+ 8 m 0.75 0. 0.1073(3) 0.75 0 d
Sr2 Sr2+ 8 m 0.75 0. 0.1970(3) 1. 0 d
Cu1 Cu3+ 8 m 0.25 0. 0.1546(5) 1. 0 d
C1 C4+ 4 g 0.25 0. 0.25 1. 0 d
O1 O2- 8 m 0.669(14) 0. 0.0377(3) 1. 0 d
O2 O2- 8 m 0.196(17) 0. 0.0933(14) 1. 0 d
O3 O2- 8 m 0.168(14) 0. 0.2184(12) 1. 0 d
O4 O2- 8 j 0. 0.25 0.1539(16) 1. 0 d
O5 O2- 8 k 0.5 0.25 0.1539(16) 1. 0 d
O6 O2- 4 g 0. 0. 0.25 0.5 0 d
O7 O2- 4 g 0.5 0. 0.25 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
Cu3+ 2.750
C4+ 4.000
O2- -2.000
|
1001578.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001578.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001578
loop_
_publ_author_name
'Gotor, F J'
'Odier, P'
'Gervais, M'
'Choisnet, J'
'Monod, Ph'
_publ_section_title
;
Synthesis of YBa~2~Cu~3~O~7-x~ by sol-gel route. Formation of YBaCuO
oxycarbonate intermediate
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 429
_journal_page_last 436
_journal_paper_doi 10.1016/0921-4534(93)90046-S
_journal_volume 218
_journal_year 1993
_chemical_formula_structural 'Y Ba2 Cu2.95 (C O3)0.35 O6.6'
_chemical_formula_sum 'C0.35 Ba2 Cu2.95 O7.65 Y'
_chemical_name_systematic
;
Yttrium barium copper carbonate oxide (1/2/2.95/0.35/6.6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8706(4)
_cell_length_b 3.8706(4)
_cell_length_c 11.612(1)
_cell_volume 174.0
_refine_ls_R_factor_all 0.055
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Ba2 Cu2.95 O7.65 Y' to 'C0.35 Ba2 Cu2.95 O7.65 Y'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1001578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1829 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.55 0 d
Cu2 Cu2+ 4 j 0.0365 0.0365 0. 0.1 0 d
Cu3 Cu2+ 2 g 0. 0. 0.3535 1. 0 d
O1 O2- 2 f 0. 0.5 0. 0.3 0 d
O2 O2- 2 g 0. 0. 0.154 1. 0 d
O3 O2- 4 i 0. 0.5 0.374 1. 0 d
C1 C4+ 1 c 0.5 0.5 0. 0.35 0 d
O4 O2- 8 p 0.202 0.337 0. 0.13 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.330
O2- -2.000
C4+ 4.000
|
1001579.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001579
loop_
_publ_author_name
'Huve, M'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Martin, C'
'Raveau, B'
_publ_section_title
;
A 70K superconductor. The oxycarbonate
Tl~0.5~Pb~0.5~Sr~4~Cu~2~(CO~3~)O~7~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 219
_journal_page_last 224
_journal_paper_doi 10.1016/0921-4534(93)90386-5
_journal_volume 205
_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 16.516(1)
_cell_volume 241.6
_refine_ls_R_factor_all 0.066
_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 1001579
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 Pb4+ 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 Cu2+ 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
Pb4+ 4.000
Sr2+ 2.000
Cu2+ 2.250
C4+ 4.000
O2- -2.000
|
1001580.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001580
loop_
_publ_author_name
'Vijayaraghavan, R'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Martin, C'
'Raveau, B'
'Rao, C N R'
_publ_section_title
;
Structure and properties of Tl~0.5~Pb~0.5~Sr~2~Gd~2-x~Ce~x~Cu~2~O~9-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 81
_journal_page_last 89
_journal_paper_doi 10.1016/0921-4534(93)90704-T
_journal_volume 206
_journal_year 1993
_chemical_formula_structural '(Tl0.5 Pb0.5) Sr2 Gd2 Cu2 O9'
_chemical_formula_sum 'Cu2 Gd2 O9 Pb0.5 Sr2 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium gadolinium copper oxide (0.5/0.5/2/2/2/9)
;
_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 3.8385(1)
_cell_length_b 3.8385(1)
_cell_length_c 29.5815(11)
_cell_volume 435.9
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'Cu2 Gd2 O9 Pb.5 Sr2 Tl.5'
_cod_database_code 1001580
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 0.055(6) 0. 0. 0.125 0 d
Pb1 Pb4+ 8 i 0.055(6) 0. 0. 0.125 0 d
Sr1 Sr2+ 4 e 0. 0. 0.5866(2) 1. 0 d
Gd1 Gd3+ 4 e 0. 0. 0.7062(2) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1493(4) 1. 0 d
O1 O2- 4 e 0. 0. 0.0734(12) 1. 0 d
O2 O2- 8 g 0. 0.5 0.1487(11) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
O4 O2- 2 b 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb4+ 4.000
Sr2+ 2.000
Gd3+ 3.000
Cu2+ 2.250
O2- -2.000
|
1001581.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001581
loop_
_publ_author_name
'Vijayaraghavan, R'
'Michel, C'
'Maignan, A'
'Hervieu, M'
'Martin, C'
'Raveau, B'
'Rao, C N R'
_publ_section_title
;
Structure and properties of Tl~0.5~Pb~0.5~Sr~2~Gd~2-x~Ce~x~Cu~2~O~9-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 81
_journal_page_last 89
_journal_paper_doi 10.1016/0921-4534(93)90704-T
_journal_volume 206
_journal_year 1993
_chemical_formula_structural '(Tl0.5 Pb0.5) Sr2 (Gd1.6 Ce0.4) Cu2 O9'
_chemical_formula_sum 'Ce0.4 Cu2 Gd1.6 O9 Pb0.5 Sr2 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium gadolinium cerium copper oxide
(0.5/0.5/2/1.6/0.4/2/9)
;
_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 3.8429(1)
_cell_length_b 3.8429(1)
_cell_length_c 29.5096(10)
_cell_volume 435.8
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Ce.4 Cu2 Gd1.6 O9 Pb.5 Sr2 Tl.5'
_cod_database_code 1001581
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 0.027(10) 0. 0. 0.125 0 d
Pb1 Pb4+ 8 i 0.027(10) 0. 0. 0.125 0 d
Sr1 Sr2+ 4 e 0. 0. 0.5878(2) 1. 0 d
Gd1 Gd3+ 4 e 0. 0. 0.7076(2) 0.8 0 d
Ce1 Ce4+ 4 e 0. 0. 0.7076(2) 0.2 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1477(4) 1. 0 d
O1 O2- 4 e 0. 0. 0.0734(12) 1. 0 d
O2 O2- 8 g 0. 0.5 0.1484(12) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
O4 O2- 2 b 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb4+ 4.000
Sr2+ 2.000
Gd3+ 3.000
Ce4+ 4.000
Cu2+ 2.050
O2- -2.000
|
1001582.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001582
loop_
_publ_author_name
'Domenges, B'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Ordered substitution of "CO~3~" groups for CuO~4~ square groups in the
"123" structure. The oxycarbonate Y~4~Sr~8~Cu~11~CO~3~O~25~, n=4 member
of the series Y~n~Sr~2n~Cu~3n-1~CO~3~O~7n-3~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 65
_journal_page_last 78
_journal_paper_doi 10.1016/0921-4534(93)90424-O
_journal_volume 207
_journal_year 1993
_chemical_formula_structural 'Y4 Sr8 Cu11 (C O3) O25'
_chemical_formula_sum 'C Cu11 O28 Sr8 Y4'
_chemical_name_systematic
;
Yttrium strontium copper carbonate oxide (4/8/11/1/25)
;
_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 15.311
_cell_length_b 3.851
_cell_length_c 22.371
_cell_volume 1319.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Cu11 O28 Sr8 Y4'
to 'C Cu11 O28 Sr8 Y4'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1001582
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+ 8 f 0.125 0.5 0.74 1. 0 d
Sr1 Sr2+ 8 f 0.125 0.5 -0.0935 1. 0 d
Sr2 Sr2+ 8 f 0.3572 0.5 -0.0935 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.819 1. 0 d
Cu2 Cu2+ 8 f 0.25 0. 0.819 1. 0 d
Cu3 Cu2+ 4 e 0.5 0. 0.8265 1. 0 d
Cu4 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu5 Cu2+ 4 d 0.25 0. 0. 1. 0 d
C1 C4+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 f 0.125 0. 0.8075 1. 0 d
O2 O2- 8 f 0.375 0. 0.827 1. 0 d
O3 O2- 4 e 0. 0.5 0.8115 1. 0 d
O4 O2- 8 f 0.25 0.5 0.8115 1. 0 d
O5 O2- 4 e 0.5 0.5 0.828 1. 0 d
O6 O2- 4 e 0. 0. -0.0825 1. 0 d
O7 O2- 8 f 0.25 0. -0.0825 1. 0 d
O8 O2- 4 d 0.5858 0. 0. 0.5 0 d
O9 O2- 8 f 0.5435 0. -0.05 0.5 0 d
O10 O2- 2 a 0. 0.5 0. 1. 0 d
O11 O2- 4 d 0.25 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Sr2+ 2.000
Cu2+ 2.180
C4+ 4.000
O2- -2.000
|
1001583.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001583
loop_
_publ_author_name
'Pelloquin, D'
'Caldes, M'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The bismuth oxycarbonate Bi~2~Sr~4~Cu~2~CO~3~O~8~. A new superconductor
with a T~c~ of 30K
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 121
_journal_page_last 129
_journal_paper_doi 10.1016/0921-4534(93)90678-J
_journal_volume 208
_journal_year 1993
_chemical_formula_structural 'Bi2 Sr4 Cu2 (C O3) O8'
_chemical_formula_sum 'C Bi2 Cu2 O11 Sr4'
_chemical_name_systematic
;
Dibismuth tetrastrontium dicopper carbonate oxide
;
_space_group_IT_number 67
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 67
_symmetry_space_group_name_Hall '-A 2b 2b'
_symmetry_space_group_name_H-M 'A b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.466(2)
_cell_length_b 5.460(2)
_cell_length_c 39.500(9)
_cell_volume 1178.9
_refine_ls_R_factor_all 0.13
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Bi2 Cu2 O11 Sr4'
to 'C Bi2 Cu2 O11 Sr4'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1001583
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,1/2-y,z
x,1/2-y,-z
-x,-y,-z
x,-y,z
x,1/2+y,-z
-x,1/2+y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,-y,1/2+z
x,-y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
x,y,1/2-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
Bi1 Bi3+ 8 m 0.25 0. 0.04 1. 0 d
Sr1 Sr2+ 8 m 0.75 0. 0.109 1. 0 d
Sr2 Sr2+ 8 m 0.75 0. 0.197 1. 0 d
Cu1 Cu2+ 8 m 0.25 0. 0.155 1. 0 d
C1 C4+ 4 g 0.25 0. 0.25 1. 0 d
O1 O2- 8 m 0.75 0. 0.04 1. 0 d
O2 O2- 8 m 0.25 0. 0.1 1. 0 d
O3 O2- 8 h 0. 0.25 0.15 1. 0 d
O4 O2- 8 i 0.5 0.25 0.15 1. 0 d
O5 O2- 8 m 0.25 0. 0.22 0.5 0 d
O6 O2- 4 e 0. 0.25 0.25 0.5 0 d
O7 O2- 4 f 0.5 0.25 0.25 0.5 0 d
O8 O2- 8 o 0.082 0.168 0.25 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
C4+ 4.000
O2- -2.000
|
1001584.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001584
loop_
_publ_author_name
'Maignan, A'
'Huve, M'
'Michel, C'
'Hervieu, M'
'Martin, C'
'Raveau, B'
_publ_section_title
;
A 55K superconducting copper oxycarbonate: Tl~1-
x~Bi~x~Sr~4~Cu~2~CO~3~O~7~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 149
_journal_page_last 154
_journal_paper_doi 10.1016/0921-4534(93)90682-G
_journal_volume 208
_journal_year 1993
_chemical_formula_structural '(Tl0.5 Bi0.5) Sr4 Cu2 (C O3) O7'
_chemical_formula_sum 'C Bi0.5 Cu2 O10 Sr4 Tl0.5'
_chemical_name_systematic
;
Thallium bismuth 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 3.8309(2)
_cell_length_b 3.8309(2)
_cell_length_c 16.518(1)
_cell_volume 242.4
_refine_ls_R_factor_all 0.085
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Bi0.5 Cu2 O10 Sr4 Tl0.5' to 'C Bi0.5 Cu2 O10 Sr4 Tl0.5'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Bi.5 Cu2 O10 Sr4 Tl.5'
_cod_database_code 1001584
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 0.077(3) 0. 0. 0.125 0 d
Bi1 Bi3+ 4 l 0.077(3) 0. 0. 0.125 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1608(3) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3733(4) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.2641(5) 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. 0.125(2) 1. 0 d
O3 O2- 8 s 0.13(1) 0. 0.426(2) 0.25 0 d
O4 O2- 4 m 0.34(1) 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.268(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.500
C4+ 4.000
O2- -2.000
|
1001585.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001585.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001585
loop_
_publ_author_name
'Hervieu, M'
'Pham, A Q'
'Michel, C'
'Raveau, B'
_publ_section_title
;
A 2212 bismuth cuprate with a non-modulated structure Bi~2-
x~La~x~Ba~2.5~La~0.5~Cu~2~O~8.25~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 449
_journal_page_last 455
_journal_paper_doi 10.1016/0921-4534(93)90559-9
_journal_volume 209
_journal_year 1993
_chemical_formula_structural '(Bi1.59 La0.41) Ba2 (Ba0.5 La0.5) Cu2 O8.25'
_chemical_formula_sum 'Ba2.5 Bi1.59 Cu2 La0.91 O8.25'
_chemical_name_systematic
;
Bismuth barium lanthanum copper oxide (1.6/2.5/0.9/2/8.3)
;
_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 3.938(1)
_cell_length_b 3.938(1)
_cell_length_c 31.213(5)
_cell_volume 484.0
_refine_ls_R_factor_all 0.095
_cod_original_formula_sum 'Ba2.5 Bi1.59 Cu2 La.91 O8.25'
_cod_database_code 1001585
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 0.2057(3) 0.795(75) 0 d
La1 La3+ 4 e 0.5 0.5 0.2057(3) 0.205(75) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1184(3) 1. 0 d
Ba2 Ba2+ 2 a 0. 0. 0. 0.5 0 d
La2 La3+ 2 a 0. 0. 0. 0.5 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.0599(8) 1. 0 d
O1 O2- 8 g 0.5 0. 0.053(3) 1. 0 d
O2 O2- 4 e 0.5 0.5 0.697(2) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.136(3) 1. 0 d
O4 O2- 32 o -1. -1. -1. 0.0156 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001586.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001586.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001586
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
;
(Y0.86 Ca0.14) Ba2 Cu2 (Cu0.88 Co0.12) O6.96
;
_chemical_formula_sum 'Ba2 Ca0.14 Co0.12 Cu2.88 O6.96 Y0.86'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.9/0.1/2/2.9/0.1/6.96)
;
_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 3.8618(1)
_cell_length_b 3.8618(1)
_cell_length_c 11.6910(3)
_cell_volume 174.4
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Ba2 Ca.14 Co.12 Cu2.88 O6.96 Y.86'
_cod_database_code 1001586
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 0.86(2) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.14(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1872(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.88 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.12 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3575(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3770(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1562(2) 1. 0 d
O3 O2- 4 n 0.046(3) 0.5 0. 0.240(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.370
Co2+ 2.000
O2- -2.000
|
1001587.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001587
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 '(Y0.82 Ca0.18) Ba2 Cu2 (Cu0.76 Co0.24) O7'
_chemical_formula_sum 'Ba2 Ca0.18 Co0.24 Cu2.76 O7 Y0.82'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.8/0.2/2/2.8/0.2/7)
;
_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 3.8649(1)
_cell_length_b 3.8649(1)
_cell_length_c 11.7053(3)
_cell_volume 174.8
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ba2 Ca.18 Co.24 Cu2.76 O7 Y.82'
_cod_database_code 1001587
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 0.82(2) 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.18(2) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1897(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.76 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.24 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3588(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3767(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1544(2) 1. 0 d
O3 O2- 4 n 0.058(3) 0.5 0. 0.250(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.430
Co2+ 2.000
O2- -2.000
|
1001588.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001588.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001588
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 Cu2 (Cu0.7 Co0.3) O7'
_chemical_formula_sum 'Ba2 Ca0.27 Co0.3 Cu2.7 O7 Y0.73'
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.7/0.3/2/2.7/0.3/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8646(1)
_cell_length_b 3.8646(1)
_cell_length_c 11.7257(3)
_cell_volume 175.1
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Ba2 Ca.27 Co.3 Cu2.7 O7 Y.73'
_cod_database_code 1001588
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 0.1903(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.7 0 d
Co1 Co2+ 1 a 0. 0. 0. 0.3 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3600(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3762(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1536(2) 1. 0 d
O3 O2- 4 n 0.062(3) 0.5 0. 0.250(5) 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
|
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