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1001389.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001389
loop_
_publ_author_name
'Hedoux, A'
'Grebille, D'
'Jaud, J'
'Godefroy, G'
_publ_section_title
;
Structural study of the incommensurate and lock-in phases of Rb~2~ Zn
Cl~4~
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 370
_journal_page_last 378
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Rb2 (Zn Cl4)'
_chemical_formula_sum 'Cl4 Rb2 Zn'
_chemical_name_systematic 'Rubidium tetrachlorozincate'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2n 2a'
_symmetry_space_group_name_H-M 'P 21 c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.230(5)
_cell_length_b 12.608(9)
_cell_length_c 9.199(7)
_cell_volume 838.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1001389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0.25 0.4067 0.6298 1. 0 d
Rb2 Rb1+ 4 a 0.25 0.8196 0.4862 1. 0 d
Zn1 Zn2+ 4 a 0.25 0.4217 0.224 1. 0 d
Cl1 Cl1- 4 a 0.25 0.4189 -0.0175 1. 0 d
Cl2 Cl1- 4 a 0.25 0.5851 0.3204 1. 0 d
Cl3 Cl1- 4 a 0.001 0.341 0.3139 1. 0 d
Cl4 Cl1- 4 a 0.499 0.341 0.3139 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Zn2+ 2.000
Cl1- -1.000
|
1001390.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001390
loop_
_publ_author_name
'Hedoux, A'
'Grebille, D'
'Jaud, J'
'Godefroy, G'
_publ_section_title
;
Structural study of the incommensurate and lock-in phases of Rb~2~ Zn
Cl~4~
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 370
_journal_page_last 378
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Rb2 (Zn Cl4)'
_chemical_formula_sum 'Cl4 Rb2 Zn'
_chemical_name_systematic 'Rubidium tetrachlorozincate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.253(5)
_cell_length_b 12.646(9)
_cell_length_c 9.221(7)
_cell_volume 845.8
_refine_ls_R_factor_all 0.045
_cod_database_code 1001390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.25 0.4067 0.6298 1. 0 d
Rb2 Rb1+ 4 c 0.25 0.8196 0.4862 1. 0 d
Zn1 Zn2+ 4 c 0.25 0.4217 0.224 1. 0 d
Cl1 Cl1- 4 c 0.25 0.4189 -0.0175 1. 0 d
Cl2 Cl1- 4 c 0.25 0.5851 0.3204 1. 0 d
Cl3 Cl1- 8 d 0.001 0.341 0.3139 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Zn2+ 2.000
Cl1- -1.000
|
1001391.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001391
loop_
_publ_author_name
'Riou, D'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Structure of a diphosphate of trivalent molybdenum Rb Mo P~2~ O~7~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 989
_journal_page_last 991
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Rb Mo (P2 O7)'
_chemical_formula_sum 'Mo O7 P2 Rb'
_chemical_name_systematic 'Rubidium molybdenum(III) diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.8320(69)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.5237(6)
_cell_length_b 10.3537(8)
_cell_length_c 8.3998(8)
_cell_volume 629.5
_refine_ls_R_factor_all 0.039
_cod_database_code 1001391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 4 e 0.23554(4) 0.60004(3) 0.75928(4) 1. 0 d
Rb1 Rb1+ 4 e 0.18674(6) 0.31780(5) 0.05344(6) 1. 0 d
P1 P5+ 4 e 0.4375(1) 0.6358(1) 0.1904(1) 1. 0 d
P2 P5+ 4 e 0.1309(1) 0.9015(1) 0.8272(1) 1. 0 d
O1 O2- 4 e 0.3325(4) 0.5645(3) 0.3102(4) 1. 0 d
O2 O2- 4 e 0.0810(4) 0.7326(3) 0.2546(4) 1. 0 d
O3 O2- 4 e 0.6312(4) 0.5796(3) 0.2361(4) 1. 0 d
O4 O2- 4 e 0.1378(4) 0.5914(3) 0.5050(4) 1. 0 d
O5 O2- 4 e 0.3242(5) 0.6047(4) 0.0182(4) 1. 0 d
O6 O2- 4 e 0.0017(4) 0.4996(3) 0.2222(4) 1. 0 d
O7 O2- 4 e 0.4491(4) 0.7786(3) 0.2350(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001392.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001392
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du tetraborouranate de nickel, Ni~7~ B~4~ U O~16~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 981
_journal_page_last 983
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Ni7 B4 U O16'
_chemical_formula_sum 'B4 Ni7 O16 U'
_chemical_name_systematic 'Nickel borouranate * 00000100'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2n 2'
_symmetry_space_group_name_H-M 'P m n n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.861(2)
_cell_length_b 20.200(6)
_cell_length_c 4.501
_cell_volume 532.9
_refine_ls_R_factor_all 0.054
_cod_database_code 1001392
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,y,z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 2 a 0. 0. 0. 1. 0 d
Ni1 Ni2+ 2 b 0. 0.5 0. 1. 0 d
Ni2 Ni2+ 4 e 0. 0.2628(3) 0.4996(8) 1. 0 d
Ni3 Ni2+ 8 g 0.2488(7) 0.1289(2) 0.4980(6) 1. 0 d
B1 B3+ 4 e 0. 0.5874(18) 0.5528(66) 1. 0 d
B2 B3+ 4 e 0. 0.1921(17) 0.051(6) 1. 0 d
O1 O2- 8 g 0.1981(21) 0.2050(5) 0.2041(27) 1. 0 d
O2 O2- 4 e 0. 0.1765(8) 0.7455(45) 1. 0 d
O3 O2- 4 e 0. 0.3466(8) 0.2746(37) 1. 0 d
O4 O2- 8 g 0.2911(20) 0.0510(5) 0.7846(25) 1. 0 d
O5 O2- 4 e 0. 0.0704(7) 0.2856(35) 1. 0 d
O6 O2- 4 e 0. 0.5859(8) 0.2499(41) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Ni2+ 2.000
B3+ 3.000
O2- -2.000
|
1001393.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001393
loop_
_publ_author_name
'Benmoussa, A'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
K Mo W P~3~ O~12~, a tunnel structure of the K Mo~2~ P~3~ O~12~ - type
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1277
_journal_page_last 1279
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'K Mo W (P3 O12)'
_chemical_formula_sum 'K Mo O12 P3 W'
_chemical_name_systematic
;
Potassium molybdenum(IV) tungsten(IV) phosphate *
;
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8180(6)
_cell_length_b 9.1574(8)
_cell_length_c 12.3836(8)
_cell_volume 1000.0
_refine_ls_R_factor_all 0.035
_cod_database_code 1001393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 8 e 0.24595(3) 0.02674(3) 0.10083(2) 0.5 0 d
W1 W4+ 8 e 0.24595(3) 0.02674(3) 0.10083(2) 0.5 0 d
K1 K1+ 4 d -0.1788(7) 0.1620(5) 0.25 1. 0 d
P1 P5+ 4 c -0.0299(2) 0.25 0. 1. 0 d
P2 P5+ 8 e 0.4042(2) 0.3660(2) 0.1310(1) 1. 0 d
O1 O2- 4 d 0.2071(8) 0.0184(8) 0.25 1. 0 d
O2 O2- 8 e 0.1279(8) -0.1586(6) 0.0744(5) 1. 0 d
O3 O2- 8 e 0.30128(6) 0.0411(5) -0.0620(4) 1. 0 d
O4 O2- 8 e 0.3804(6) 0.2040(5) 0.1204(4) 1. 0 d
O5 O2- 8 e 0.4309(6) -0.1031(6) 0.1204(4) 1. 0 d
O6 O2- 8 e 0.0621(6) 0.1536(7) 0.0749(5) 1. 0 d
O7 O2- 4 d 0.3526(9) 0.4138(8) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
W4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001394.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001394
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Mo~2~ P~4~ Si~4~ O~23~, a Molybdenum (V) Silicophosphate Related to the
$-beta-Cristobalite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 250
_journal_page_last 255
_journal_paper_doi 10.1016/0022-4596(89)90087-X
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'Mo2 (P4 Si4 O23)'
_chemical_formula_sum 'Mo2 O23 P4 Si4'
_chemical_name_systematic 'Dimolybdenum(V) silicophosphate'
_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 77.77(2)
_cell_angle_beta 77.77(1)
_cell_angle_gamma 73.11(2)
_cell_formula_units_Z 1
_cell_length_a 8.415(2)
_cell_length_b 5.215(2)
_cell_length_c 11.190(1)
_cell_volume 453.2
_refine_ls_R_factor_all 0.043
_cod_database_code 1001394
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 0.2544(1) 0.2910(2) 0.14829(8) 1. 0 d
P1 P5+ 2 i 0.3147(3) -0.1585(4) -0.0528(2) 1. 0 d
P2 P5+ 2 i 0.1891(3) 0.7510(4) 0.3317(2) 1. 0 d
Si1 Si4+ 2 i 0.3130(3) 0.5584(5) 0.5722(2) 1. 0 d
Si2 Si4+ 2 i -0.1870(3) -0.0574(5) 0.2863(2) 1. 0 d
O1 O2- 2 i 0.2551(8) -0.0001(1) 0.3031(6) 1. 0 d
O2 O2- 2 i 0.3037(9) 0.548(1) -0.0059(6) 1. 0 d
O3 O2- 2 i 0.2627(9) 0.002(1) 0.0528(6) 1. 0 d
O4 O2- 2 i 0.2892(8) 0.532(1) 0.2587(6) 1. 0 d
O5 O2- 2 i 0.0462(9) 0.408(1) 0.1699(7) 1. 0 d
O6 O2- 2 i 0.5194(8) 0.143(1) 0.1318(6) 1. 0 d
O7 O2- 2 i 0.1737(8) -0.028(1) -0.1379(6) 1. 0 d
O8 O2- 2 i 0.1837(8) 0.638(1) 0.4728(6) 1. 0 d
O9 O2- 2 i 0.0020(8) -0.174(2) 0.3165(7) 1. 0 d
O10 O2- 2 i -0.2808(9) -0.294(1) 0.3368(6) 1. 0 d
O11 O2- 2 i -0.2800(9) 0.198(1) 0.3539(7) 1. 0 d
O12 O2- 1 h 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001395.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001395.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001395
loop_
_publ_author_name
'Leclaire, A'
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Raveau, B.'
_publ_section_title
;
K~2-x~ Ti~2~ (P O~4~)~3~ with 0< x< 0.5: A Mixed-Valence
Nonstoichiometric Titanophosphate with Langbeinite
Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 227
_journal_page_last 231
_journal_paper_doi 10.1016/0022-4596(89)90101-1
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'K1.75 Ti2 (P O4)3'
_chemical_formula_sum 'K1.75 O12 P3 Ti2'
_chemical_name_systematic
;
Potassium titanium(III) titanium(IV) phosphate (1.75/1/1/3)
;
_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 4
_cell_length_a 9.8559(6)
_cell_length_b 9.8559(6)
_cell_length_c 9.8559(6)
_cell_volume 957.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1001395
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
Ti1 Ti4+ 4 a 0.58721(16) 0.58721(16) 0.58721(16) 1. 0 d
Ti2 Ti4+ 4 a 0.85809(17) 0.85809(17) 0.85809(17) 1. 0 d
K1 K1+ 4 a 0.29175(27) 0.29175(27) 0.29175(27) 1. 0 d
K2 K1+ 4 a 0.06618(29) 0.06618(29) 0.06618(29) 0.75 0 d
P1 P5+ 12 b 0.27407(25) -0.37213(25) 0.45889(24) 1. 0 d
O1 O2- 12 b 0.00066(65) 0.07490(71) 0.35238(77) 1. 0 d
O2 O2- 12 b 0.26636(78) -0.42225(81) 0.31360(67) 1. 0 d
O3 O2- 12 b 0.47087(72) 0.05361(69) 0.29809(75) 1. 0 d
O4 O2- 12 b 0.20400(72) -0.23500(71) 0.47771(75) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.625
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001396.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001396
loop_
_publ_author_name
'Leclaire, A'
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Raveau, B.'
_publ_section_title
;
K~2-x~ Ti~2~ (P O~4~)~3~ with 0< x< 0.5: A Mixed-Valence
Nonstoichiometric Titanophosphate with Langbeinite
Structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 227
_journal_page_last 231
_journal_paper_doi 10.1016/0022-4596(89)90101-1
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'K2 Ti2 (P O4)3'
_chemical_formula_sum 'K2 O12 P3 Ti2'
_chemical_name_systematic
;
Dipotassium titanium(III) titanium(IV) tris(phosphate)
;
_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 4
_cell_length_a 9.8688(6)
_cell_length_b 9.8688(6)
_cell_length_c 9.8688(6)
_cell_volume 961.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1001396
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
Ti1 Ti4+ 4 a 0.66257(8) 0.66257(8) 0.66257(8) 1. 0 d
Ti2 Ti4+ 4 a 0.39258(8) 0.39258(8) 0.39258(8) 1. 0 d
K1 K1+ 4 a 0.95591(15) 0.95591(15) 0.95591(15) 1. 0 d
K2 K1+ 4 a 0.18437(14) 0.18437(14) 0.18437(14) 1. 0 d
P1 P5+ 12 b 0.47556(12) 0.70937(12) 0.37811(12) 1. 0 d
O1 O2- 12 b 0.60215(40) 0.82705(39) 0.75011(38) 1. 0 d
O2 O2- 12 b 0.45286(40) 0.3046(4) 0.21980(39) 1. 0 d
O3 O2- 12 b 0.48428(41) 0.56425(38) 0.32696(41) 1. 0 d
O4 O2- 12 b 0.54510(42) 0.72680(42) 0.51655(38) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.500
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001397.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001397
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Ba La Zn (Ru O6)'
_chemical_formula_sum 'Ba La O6 Ru Zn'
_chemical_name_systematic 'Barium lanthanum zinc ruthenate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2yc'
_symmetry_space_group_name_H-M 'I 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.10(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.6479(2)
_cell_length_b 5.6672(2)
_cell_length_c 7.9859(2)
_cell_volume 255.6
_refine_ls_R_factor_all 0.104
_cod_database_code 1001397
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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. 0.499(1) 0.25 0.5 0 d
La1 La3+ 4 e 0. 0.499(1) 0.25 0.5 0 d
Zn1 Zn2+ 4 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 4 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0.043(1) 0.25 1. 0 d
O2 O2- 8 f 0.260(1) 0.752(2) 0.0190(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Zn2+ 2.000
Ru5+ 5.000
O2- -2.000
|
1001398.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001398
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Ba La Zn (Ru O6)'
_chemical_formula_sum 'Ba La O6 Ru Zn'
_chemical_name_systematic 'Barium lanthanum zinc ruthenate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2yc'
_symmetry_space_group_name_H-M 'I 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.077(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.6364(2)
_cell_length_b 5.6621(2)
_cell_length_c 7.9686(2)
_cell_volume 254.3
_refine_ls_R_factor_all 0.102
_cod_database_code 1001398
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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. 0.501(1) 0.25 0.5 0 d
La1 La3+ 4 e 0. 0.501(1) 0.25 0.5 0 d
Zn1 Zn2+ 4 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 4 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0.0432(9) 0.25 1. 0 d
O2 O2- 8 f 0.261(1) 0.759(2) 0.0222(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Zn2+ 2.000
Ru5+ 5.000
O2- -2.000
|
1001399.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001399
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Sr2 Fe (Ru O6)'
_chemical_formula_sum 'Fe O6 Ru Sr2'
_chemical_name_systematic 'Distrontium iron(III) ruthenate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2yc'
_symmetry_space_group_name_H-M 'I 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.11(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5379(3)
_cell_length_b 5.5429(3)
_cell_length_c 7.8772(1)
_cell_volume 241.8
_refine_ls_R_factor_all 0.094
_cod_database_code 1001399
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0.500(3) 0.25 1. 0 d
Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 4 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0.011(5) 0.25 1. 0 d
O2 O2- 8 f 0.228(2) 0.728(2) 0.0055(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001400.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001400
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Sr2 Fe (Ru O6)'
_chemical_formula_sum 'Fe O6 Ru Sr2'
_chemical_name_systematic 'Distrontium iron(III) ruthenate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2yc'
_symmetry_space_group_name_H-M 'I 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.13(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5092(3)
_cell_length_b 5.5138(3)
_cell_length_c 7.8752(1)
_cell_volume 239.2
_refine_ls_R_factor_all 0.108
_cod_database_code 1001400
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0.501(2) 0.25 1. 0 d
Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 4 e 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. 0.006(4) 0.25 1. 0 d
O2 O2- 8 f 0.219(1) 0.724(1) 0.0074(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001401.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001401
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Ba La Ni (Ru O6)'
_chemical_formula_sum 'Ba La Ni O6 Ru'
_chemical_name_systematic 'Barium lanthanum nickel ruthenate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2yc'
_symmetry_space_group_name_H-M 'I 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.16(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.6093(3)
_cell_length_b 5.6154(3)
_cell_length_c 7.9571(2)
_cell_volume 250.6
_refine_ls_R_factor_all 0.093
_cod_database_code 1001401
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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. 0.498(3) 0.25 0.5 0 d
La1 La3+ 4 e 0. 0.498(3) 0.25 0.5 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 4 a 0. 0. 0. 0.5 0 d
O1 O2- 4 e 0. -0.013(4) 0.25 1. 0 d
O2 O2- 8 f 0.222(2) 0.726(2) 0.0090(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Ni2+ 2.000
Ru5+ 5.000
O2- -2.000
|
1001402.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001402
loop_
_publ_author_name
'Battle, P D'
'Gibb, T C'
'Jones, C W'
'Studer, F'
_publ_section_title
;
Spin-Glass Behavior in Sr~2~ Fe Ru O~6~ and Ba La Ni Ru O~6~: A
Comparison with Antiferromagnetic Ba La Zn Ru O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 281
_journal_page_last 293
_journal_paper_doi 10.1016/0022-4596(89)90109-6
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Ba La Ni (Ru O6)'
_chemical_formula_sum 'Ba La Ni O6 Ru'
_chemical_name_systematic 'Barium lanthanum nickel hexaoxoruthenate(V)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M 'I -1'
_cell_angle_alpha 89.803(7)
_cell_angle_beta 90.10(2)
_cell_angle_gamma 90.09(1)
_cell_formula_units_Z 2
_cell_length_a 5.5964(2)
_cell_length_b 5.5879(2)
_cell_length_c 7.9319(1)
_cell_volume 248.0
_refine_ls_R_factor_all 0.096
_cod_database_code 1001402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 i .000(4) 0.501(1) 0.246(4) 0.5 0 d
La1 La3+ 4 i .000(4) 0.501(1) 0.246(4) 0.5 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 0.5 0 d
Ru1 Ru5+ 2 a 0. 0. 0. 0.5 0 d
Ni2 Ni2+ 2 b 0. 0. 0.5 0.5 0 d
Ru2 Ru5+ 2 b 0. 0. 0.5 0.5 0 d
O1 O2- 4 i 0.016(6) -0.015(7) 0.248(5) 1. 0 d
O2 O2- 4 i 0.229(7) 0.726(6) 0.004(6) 1. 0 d
O3 O2- 4 i -0.213(6) 0.716(5) 0.492(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Ni2+ 2.000
Ru5+ 5.000
O2- -2.000
|
1001403.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001403
loop_
_publ_author_name
'Rouillon, T'
'Retoux, R'
'Groult, D'
'Michel, C'
'Hervieu, M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Pb Ba Y Sr Cu~3~ O~8~: A New Member of the Intergrowth Family (A Cu O~3-
x~)~m~ (A' O)~n~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 322
_journal_page_last 325
_journal_paper_doi 10.1016/0022-4596(89)90116-3
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Pb0.92 Ba0.92 Y1.15 Sr1.15 Cu3 O8'
_chemical_formula_sum 'Ba0.92 Cu3 O8 Pb0.92 Sr1.15 Y1.15'
_chemical_name_systematic
;
Lead barium yttrium strontium copper oxide (.92/.92.1.15/1.15/3/8)
;
_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 3.842(1)
_cell_length_b 3.842(1)
_cell_length_c 27.66(1)
_cell_volume 408.3
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'Ba.92 Cu3 O8 Pb.92 Sr1.15 Y1.15'
_cod_database_code 1001403
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 Pb2+ 4 e 0. 0. 0.290(1) 0.46 0 d
Ba1 Ba2+ 4 e 0. 0. 0.290(1) 0.46 0 d
Y1 Y3+ 4 e 0. 0. 0.437(1) 0.575 0 d
Sr1 Sr2+ 4 e 0. 0. 0.437(1) 0.575 0 d
Cu1 Cu2+ 4 e 0. 0. 0.122(1) 1. 0 d
Cu2 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. 0.2 1. 0 d
O3 O2- 8 g 0. 0.5 0.118 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ba2+ 2.000
Y3+ 3.000
Sr2+ 2.000
Cu2+ 2.190
O2- -2.000
|
1001404.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001404
loop_
_publ_author_name
'Bourgault, D'
'Martin, C'
'Michel, C'
'Hervieu, M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Tl~1-x~ Pr~x~ Sr~2-y~ Pr~y~ Cu O~5-$~-delta: First Member of the Family
Tl A~2~ Ca~m-1~ Cu~m~ O~2m+ ~(A= Ba, Sr)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 326
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(89)90117-5
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Tl0.8 Pr0.6 Sr1.6 Cu O5'
_chemical_formula_sum 'Cu O5 Pr0.6 Sr1.6 Tl0.8'
_chemical_name_systematic
;
Thallium(III) praseodymium strontium copper oxide (.8/.6/1.6/1/5)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.741
_cell_length_b 3.741
_cell_length_c 8.875
_cell_volume 124.2
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'Cu O5 Pr.6 Sr1.6 Tl.8'
_cod_database_code 1001404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 1 b 0. 0. 0.5 0.8 0 d
Pr1 Pr3+ 1 b 0. 0. 0.5 0.2 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.205(1) 0.8 0 d
Pr2 Pr3+ 2 h 0.5 0.5 0.205(1) 0.2 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.259(5) 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 2 f 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pr3+ 3.000
Sr2+ 2.000
Cu3+ 2.600
O2- -2.000
|
1001405.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001405
loop_
_publ_author_name
'Leclaire, a'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III):
K Mo P~2~ O~7~ and K~.17~ Mo P~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 220
_journal_page_last 226
_journal_paper_doi 10.1016/0022-4596(89)90100-X
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'K Mo (P2 O7)'
_chemical_formula_sum 'K Mo O7 P2'
_chemical_name_systematic 'Potassium molybdenum(III) diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.88(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3758(7)
_cell_length_b 10.348(1)
_cell_length_c 8.351(2)
_cell_volume 609.9
_refine_ls_R_factor_all 0.081
_cod_database_code 1001405
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 4 e 0.23374(4) 0.60021(2) 0.76012(3) 1. 0 d
K1 K1+ 4 e 0.1774(1) 0.3234(1) 0.0570(1) 1. 0 d
P1 P5+ 4 e 0.4447(1) 0.63969(8) 0.1942(1) 1. 0 d
P2 P5+ 4 e 0.1329(1) 0.90101(8) 0.8261(1) 1. 0 d
O1 O2- 4 e 0.3442(3) 0.5701(3) 0.3192(3) 1. 0 d
O2 O2- 4 e 0.0758(3) 0.7314(2) 0.2471(3) 1. 0 d
O3 O2- 4 e 0.6420(4) 0.5838(2) 0.2362(4) 1. 0 d
O4 O2- 4 e 0.1345(4) 0.5946(3) 0.5046(3) 1. 0 d
O5 O2- 4 e 0.3214(4) 0.6076(3) 0.0217(3) 1. 0 d
O6 O2- 4 e 0.0087(4) 0.4967(3) 0.2177(3) 1. 0 d
O7 O2- 4 e 0.4594(3) 0.7824(2) 0.2386(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001406.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001406
loop_
_publ_author_name
'Leclaire, a'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III):
K Mo P~2~ O~7~ and K~.17~ Mo P~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 220
_journal_page_last 226
_journal_paper_doi 10.1016/0022-4596(89)90100-X
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'K0.25 Mo (P2 O7)'
_chemical_formula_sum 'K0.25 Mo O7 P2'
_chemical_name_systematic
;
Potassium molybdenum(III) diphosphate (0.25/1/1)
;
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 21.278(2)
_cell_length_b 21.278(2)
_cell_length_c 4.9209(6)
_cell_volume 2228.0
_refine_ls_R_factor_all 0.063
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_original_formula_sum 'K.25 Mo O7 P2'
_cod_database_code 1001406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,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
Mo1 Mo4+ 16 f 0.14319(6) 0.13582(6) 0.44610(29) 1. 0 d
K1 K1+ 8 e 0. 0.25 -0.29271(677) 0.5 0 d
P1 P5+ 16 f 0.24790(17) 0.14298(17) -0.06027(100) 1. 0 d
P2 P5+ 16 f 0.14599(17) 0.29314(17) 0.32871(88) 1. 0 d
O1 O2- 16 f 0.07789(5) 0.10227(53) 0.18103(174) 1. 0 d
O2 O2- 16 f 0.20690(51) 0.16774(53) 0.71963(264) 1. 0 d
O3 O2- 16 f 0.15571(49) 0.04520(49) 0.59595(270) 1. 0 d
O4 O2- 16 f 0.13098(58) 0.22445(53) 0.29148(302) 1. 0 d
O5 O2- 16 f 0.21145(55) 0.11480(54) 0.17383(290) 1. 0 d
O6 O2- 16 f 0.28481(45) 0.20258(54) 0.04863(282) 1. 0 d
O7 O2- 16 f 0.07359(61) 0.14914(53) 0.71896(272) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 3.750
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001407.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001407.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001407
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A Niobium Phosphate Bronze with a Tunnel Structure: K Nb~3~ P~3~ O~15~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 12
_journal_page_last 16
_journal_paper_doi 10.1016/0022-4596(89)90026-1
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'K Nb3 P3 O15'
_chemical_formula_sum 'K Nb3 O15 P3'
_chemical_name_systematic 'Potassium triniobium trisphosphate oxide'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.3085(9)
_cell_length_b 14.7382(10)
_cell_length_c 6.4615(2)
_cell_volume 1267.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1001407
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.43757(2) 0.38721(2) 0. 1. 0 d
Nb2 Nb5+ 4 g 0.69285(2) 0.27711(2) 0. 1. 0 d
Nb3 Nb5+ 4 g 0.35872(2) -0.02661(2) 0. 1. 0 d
K1 K1+ 8 h 0.0086(3) 0.3233(3) 0.089(1) 0.5 0 d
P1 P5+ 4 g 0.27237(7) 0.20218(6) 0. 1. 0 d
P2 P5+ 4 g 0.37506(7) 0.37936(6) 0.5 1. 0 d
P3 P5+ 4 g 0.20613(7) 0.50253(6) 0. 1. 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 4 g 0.2999(3) 0.4445(3) 0. 1. 0 d
O3 O2- 4 g 0.3624(3) 0.2660(2) 0. 1. 0 d
O4 O2- 4 g 0.5659(2) 0.3256(2) 0. 1. 0 d
O5 O2- 8 h 0.4418(2) 0.3866(2) 0.3084(3) 1. 0 d
O6 O2- 4 g 0.7709(3) 0.3966(2) 0. 1. 0 d
O7 O2- 4 g 0.6348(2) 0.1539(2) 0. 1. 0 d
O8 O2- 4 g 0.8316(2) 0.2169(2) 0. 1. 0 d
O9 O2- 8 h 0.7046(2) 0.2799(2) 0.3106(3) 1. 0 d
O10 O2- 4 g 0.2958(2) 0.4533(2) 0.5 1. 0 d
O11 O2- 4 g 0.3129(3) 0.1058(2) 0. 1. 0 d
O12 O2- 8 h 0.1404(2) 0.4788(2) 0.1878(3) 1. 0 d
O13 O2- 2 d 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.667
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001408.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001408
loop_
_publ_author_name
'Riou, D'
'Goreaud, M'
_publ_section_title
;
Rb~4~ Mo~8~ P~12~ O~52~, a Molybdenophosphate of the Cs~4~ Mo~8~ P~12~
O~52~ Type: Structure and Properties of Host Framework
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 99
_journal_page_last 106
_journal_paper_doi 10.1016/0022-4596(89)90254-5
_journal_volume 79
_journal_year 1989
_chemical_formula_structural 'Rb4 Mo8 P12 O52'
_chemical_formula_sum 'Mo8 O52 P12 Rb4'
_chemical_name_systematic
;
Tetrarubidium octamolybenum(V) dodecaphosphate oxide
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 107.05(1)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.3847(9)
_cell_length_b 19.088(2)
_cell_length_c 9.7366(9)
_cell_volume 1134.5
_refine_ls_R_factor_all 0.033
_cod_database_code 1001408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Rb1 0.0346(8) -0.0104(6) -0.0207(8) 0.0205(6) 0.0123(7) 0.071(1)
Rb2 0.0486(8) 0.0019(9) 0.0045(6) 0.0385(8) -0.0103(7) 0.0178(6)
Mo1 0.0045(3) 0.0012(4) 0.0019(2) 0.0076(3) -0.0001(4) 0.0066(3)
Mo2 0.0045(3) -0.0005(4) 0.0017(3) 0.0051(3) -0.0008(4) 0.0071(3)
Mo3 0.0053(3) 0.0012(4) 0.0014(3) 0.0069(3) 0.0008(4) 0.0063(3)
Mo4 0.0066(3) -0.0003(4) 0.0010(3) 0.0079(3) -0.0005(4) 0.0052(3)
P1 0.011(1) -0.0014(9) 0.0035(9) 0.001(1) -0.002(1) 0.010(1)
P2 0.007(1) .000(1) 0.0014(9) 0.008(1) 0.003(1) 0.004(1)
P3 0.003(1) -0.001(1) 0.0006(8) 0.015(1) 0.002(1) 0.004(1)
P4 0.007(1) -0.003(1) 0.0018(9) 0.005(1) -0.004(1) 0.009(1)
P5 0.008(1) 0.004(1) 0.0027(9) 0.008(1) 0.001(1) 0.009(1)
P6 0.006(1) -0.003(1) 0.0025(9) 0.010(1) -0.002(1) 0.006(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
Rb1 Rb1+ 2 a 0.2274(3) 0.16 0.0156(3) 1. 0 d
Rb2 Rb1+ 2 a 0.7841(3) 0.4912(1) 0.3647(2) 1. 0 d
Mo1 Mo5+ 2 a 0.1392(2) 0.49349(6) 0.0716(1) 1. 0 d
Mo2 Mo5+ 2 a 0.5618(2) 0.03325(5) 0.3738(1) 1. 0 d
Mo3 Mo5+ 2 a 0.6390(2) 0.31919(5) 0.0569(3) 1. 0 d
Mo4 Mo5+ 2 a 0.9374(2) 0.28447(5) 0.6091(1) 1. 0 d
P1 P5+ 2 a 0.0945(5) 0.3330(2) 0.9598(3) 1. 0 d
P2 P5+ 2 a 0.7385(5) 0.1231(2) 0.6896(3) 1. 0 d
P3 P5+ 2 a 0.5955(4) 0.4817(2) 0.9699(3) 1. 0 d
P4 P5+ 2 a 0.7566(5) 0.1925(2) 0.2965(3) 1. 0 d
P5 P5+ 2 a 0.0153(5) 0.0682(2) 0.2864(3) 1. 0 d
P6 P5+ 2 a 0.4810(5) 0.2478(2) 0.6985(3) 1. 0 d
O1 O2- 2 a 0.881(1) 0.0303(4) 0.3690(8) 1. 0 d
O2 O2- 2 a 0.630(1) 0.2846(5) 0.6212(9) 1. 0 d
O3 O2- 2 a 0.941(1) 0.3058(4) 0.0397(8) 1. 0 d
O4 O2- 2 a 0.965(1) 0.0538(5) 0.1297(9) 1. 0 d
O5 O2- 2 a 0.254(1) 0.0590(4) 0.3719(9) 1. 0 d
O6 O2- 2 a 0.324(1) 0.3123(4) 0.0517(8) 1. 0 d
O7 O2- 2 a 0.900(1) 0.1731(4) 0.6591(8) 1. 0 d
O8 O2- 2 a 0.535(1) 0.2651(4) 0.8557(9) 1. 0 d
O9 O2- 2 a 0.244(1) 0.2570(4) 0.6112(9) 1. 0 d
O10 O2- 2 a 0.596(1) 0.1433(5) 0.3278(9) 1. 0 d
O11 O2- 2 a 0.047(1) 0.2941(5) 0.8178(8) 1. 0 d
O12 O2- 2 a 0.827(1) 0.2515(4) 0.4044(8) 1. 0 d
O13 O2- 2 a 0.445(1) 0.5004(5) 0.0617(8) 1. 0 d
O14 O2- 2 a 0.826(1) 0.0926(5) 0.8410(9) 1. 0 d
O15 O2- 2 a 0.587(1) 0.4056(5) 0.9283(9) 1. 0 d
O16 O2- 2 a 0.662(1) 0.0650(5) 0.5843(9) 1. 0 d
O17 O2- 2 a 0.672(1) 0.2225(4) 0.1476(8) 1. 0 d
O18 O2- 2 a 0.525(1) 0.1646(5) 0.6867(9) 1. 0 d
O19 O2- 2 a 0.977(1) 0.1501(4) 0.2977(8) 1. 0 d
O20 O2- 2 a 0.710(1) 0.3652(5) 0.2075(9) 1. 0 d
O21 O2- 2 a 0.069(1) 0.4123(4) 0.9335(8) 1. 0 d
O22 O2- 2 a 0.934(1) 0.3671(5) 0.5632(9) 1. 0 d
O23 O2- 2 a 0.203(1) 0.4468(5) 0.220(1) 1. 0 d
O24 O2- 2 a 0.464(1) 0.0296(5) 0.1611(9) 1. 0 d
O25 O2- 2 a 0.175(1) 0.0031(4) 0.9352(8) 1. 0 d
O26 O2- 2 a 0.449(1) 0.4494(5) 0.585(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001409.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001409.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001409
loop_
_publ_author_name
'Retoux, R'
'Caignaert, V'
'Provost, J'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Superconducting properties and Structural Study of Bi~2-x~ Pb~x~ Sr~2~
Ca~1-x~ Y~x~ Cu~2~ O~8~ (0< x< 1)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 157
_journal_page_last 168
_journal_paper_doi 10.1016/0022-4596(89)90261-2
_journal_volume 79
_journal_year 1989
_chemical_formula_structural 'Bi Pb Sr2 Y Cu2 O8'
_chemical_formula_sum 'Bi Cu2 O8 Pb Sr2 Y'
_chemical_name_systematic
;
Bismuth lead distrontium yttrium dicopper 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 5.385
_cell_length_b 5.424
_cell_length_c 30.316
_cell_volume 885.5
_refine_ls_R_factor_all 0.069
_cod_database_code 1001409
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. 0.2018(6) 0.5 0 d
Pb1 Pb2+ 8 i 0. 0. 0.2018(6) 0.5 0 d
Sr1 Sr2+ 8 i 0. 0. 0.6147(9) 1. 0 d
Y1 Y3+ 4 b 0. 0. 0.5 1. 0 d
Cu1 Cu2+ 8 i 0. 0. 0.0554(13) 1. 0 d
O1 O2- 16 j 0.25 0.25 0.049(2) 1. 0 d
O2 O2- 8 i 0. 0. 0.686(4) 1. 0 d
O3 O2- 8 i 0. 0. 0.133(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1001410.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001410
loop_
_publ_author_name
'Gasperin, M'
'Cousson, A'
'He, L'
'Jove, J'
_publ_section_title
;
Structure d'un Oxyde d'Uranium a Valence Mixte et Etude par
Spectroscopie Mossbauer (^237^Np) d'un Oxyde Isotype de
Neptunium
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 339
_journal_page_last 348
_journal_paper_doi 10.1016/0022-5088(89)90101-X
_journal_volume 152
_journal_year 1989
_chemical_formula_structural 'Na8 Ca3.11 U3.7 O17.52'
_chemical_formula_sum 'Ca3.11 Na8 O17.52 U3.7'
_chemical_name_systematic
;
Sodium calcium uranium oxide (8/3.1/3.7/17.5)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.78
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.258(5)
_cell_length_b 8.271(5)
_cell_length_c 8.250(5)
_cell_volume 563.2
_refine_ls_R_factor_all 0.06
_cod_database_code 1001410
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
U1 U6+ 2 d 0.5 0. 0. 1. 0 d
U2 U6+ 2 b 0.5 0.5 0. 0.4 0 d
U3 U6+ 2 a 0. 0. 0. 0.222 0 d
Ca1 Ca2+ 2 a 0. 0. 0. 0.778 0 d
U4 U6+ 2 c 0. 0.5 0. 0.222 0 d
Ca2 Ca2+ 2 c 0. 0.5 0. 0.778 0 d
Na1 Na1+ 4 e 0.2284(9) 0.2402(13) 0.2652(9) 1. 0 d
Na2 Na1+ 4 e 0.2697(7) 0.7446(10) 0.7206(8) 1. 0 d
O1 O2- 4 e 0.2685(20) 0.0543(18) 0.0485(18) 0.73 0 d
O2 O2- 4 e 0.4476(24) 0.0546(21) 0.7612(20) 0.73 0 d
O3 O2- 4 e 0.0684(20) 0.2576(16) 0.5386(16) 0.73 0 d
O4 O2- 4 e 0.4705(16) 0.2493(30) 0.4335(17) 0.73 0 d
O5 O2- 4 e 0.9461(21) 0.0521(21) 0.2598(22) 0.73 0 d
O6 O2- 4 e 0.7661(20) 0.0560(19) 0.5540(22) 0.73 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 5.640
Ca2+ 2.000
Na1+ 1.000
O2- -2.000
|
1001411.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001411
loop_
_publ_author_name
'Martin, C'
'Provost, J'
'Bourgault, D'
'Domenges, B'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Structural peculiarities of the "1212" superconductor Tl~.5~ Pb~.5~
Sr~2~ Ca Cu~2~ O~5~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 460
_journal_page_last 468
_journal_paper_doi 10.1016/0921-4534(89)90271-2
_journal_volume 157
_journal_year 1989
_chemical_formula_structural '(Tl.48 Pb.5 Ca.02) Sr2 (Ca.89 Tl.11) Cu2 O7'
_chemical_formula_sum 'Ca0.91 Cu2 O7 Pb0.5 Sr2 Tl0.59'
_chemical_name_systematic
;
Thallium lead strontium calcium copper 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 3.795(1)
_cell_length_b 3.795(1)
_cell_length_c 12.094(5)
_cell_volume 174.2
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Ca.91 Cu2 O7 Pb.5 Sr2 Tl.59'
_cod_database_code 1001411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 1 d 0.5 0.5 0.5 0.48 0 d
Pb1 Pb2+ 1 d 0.5 0.5 0.5 0.5 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.02 0 d
Sr1 Sr2+ 2 g 0. 0. 0.2808(9) 1. 0 d
Ca2 Ca2+ 1 a 0. 0. 0. 0.89 0 d
Tl2 Tl1+ 1 a 0. 0. 0. 0.11 0 d
Cu1 Cu3+ 2 h 0.5 0.5 0.135(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.135(4) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.305(7) 1. 0 d
O3 O2- 4 k 0.08(2) 0.08(2) 0.5 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Pb2+ 2.000
Ca2+ 2.000
Sr2+ 2.000
Cu3+ 3.300
O2- -2.000
|
1001412.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001412
loop_
_publ_author_name
'Rouillon, T.'
'Provost, J.'
'Hervieu, M.'
'Groult, D.'
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
Superconductivity up to 100 K in lead cuprates: A new superconductor
Pb~0.5~Sr~2.5~Y~0.5~Ca~0.5~Cu~2~O~7-\d~
;
_journal_coden_ASTM PHYCE6
_journal_issue 3
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 201
_journal_page_last 209
_journal_paper_doi 10.1016/0921-4534(89)90370-5
_journal_volume 159
_journal_year 1989
_chemical_formula_structural 'Pb.46 Sr2.46 Y.5 Ca.5 Cu2 O6.3'
_chemical_formula_sum 'Ca0.5 Cu2 O6.3 Pb0.46 Sr2.46 Y0.5'
_chemical_name_systematic
;
Lead strontium yttrium calcium copper oxide (.5/2.5/.5/.5/ 2/6.3)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.817
_cell_length_b 3.817
_cell_length_c 11.907
_cell_volume 173.5
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'Ca.5 Cu2 O6.3 Pb.46 Sr2.46 Y.5'
_cod_database_code 1001412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 1 d 0.5 0.5 0.5 0.46(2) 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 0.46(2) 0 d
Sr2 Sr2+ 2 g 0. 0. 0.2890(8) 1.00(3) 0 d
Y1 Y3+ 1 a 0. 0. 0. 0.5(2) 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.5(2) 0 d
Cu1 Cu2+ 2 f 0.5 0.5 0.1362(9) 1.00(3) 0 d
O1 O2- 4 i 0. 0.5 0.127(4) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.318(8) 0.65(6) 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Ca2+ 2.000
Cu2+ 2.130
O2- -2.000
|
1001413.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001413
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borouranate de lithium LiBUO~5~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 372
_journal_page_last 374
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Li B U O5'
_chemical_formula_sum 'B Li O5 U'
_chemical_name_systematic 'Lithium borouranate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.04(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.767(2)
_cell_length_b 10.574(3)
_cell_length_c 6.835(2)
_cell_volume 402.5
_database_code_amcsd 0010111
_exptl_crystal_density_diffrn 5.541
_refine_ls_R_factor_all 0.062
_cod_database_code 1001413
_amcsd_formula_title LiBUO5
loop_
_space_group_symop_operation_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
U1 0.0061(2) -0.0003(1) 0.0011(2) 0.0005(1) 0.0001(1) 0.0062(2)
O1 0.0133(63) -0.0004(25) -0.0096(42) 0.0001(18) -0.0023(21) 0.0001(42)
O2 0.0057(57) -0.0007(28) -0.0015(47) 0.0022(22) 0.0043(27) 0.0102(52)
O3 0.0118(61) 0.0015(27) 0.0001(43) 0.001(2) 0.0042(23) 0.0039(45)
O4 0.0103(60) 0.0011(27) 0.0032(49) 0.0006(21) 0.0013(26) 0.0097(50)
O5 0.0037(53) 0.0029(23) 0.0024(25) 0.0004(19) 0.0021(25) 0.0113(52)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 e 0.0985(1) 0.0654(1) 0.2710(1) 1. 0 d
O1 O2- 4 e 0.1519(34) 0.0847(17) 0.9532(27) 1. 0 d
O2 O2- 4 e 0.8521(31) 0.1734(21) 0.2128(27) 1. 0 d
O3 O2- 4 e 0.1373(35) 0.0895(18) 0.6114(29) 1. 0 d
O4 O2- 4 e 0.6651(34) 0.0506(18) 0.6777(32) 1. 0 d
O5 O2- 4 e 0.3506(31) 0.2427(18) 0.3302(30) 1. 0 d
B1 B3+ 4 e 0.2167(50) 0.1441(31) 0.7976(44) 1. 0 d
Li1 Li1+ 4 e 0.5583(84) 0.2320(51) 0.6242(75) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
O2- -2.000
B3+ 3.000
Li1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010111
|
1001414.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001414
loop_
_publ_author_name
'Leclaire, A'
'Borel, M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Mo Al P~2~ O~9~ molybdenum(V)aluminophosphate isostructural with
VSiP~2~O~9~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 135
_journal_page_last 142
_journal_volume 190
_journal_year 1990
_chemical_formula_structural 'Mo (Al P2 O9)'
_chemical_formula_sum 'Al Mo O9 P2'
_chemical_name_systematic 'Molybdenum(V) nonaoxoalumodiphosphate'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8030(8)
_cell_length_b 8.8030(8)
_cell_length_c 8.6970(6)
_cell_volume 674.0
_refine_ls_R_factor_all 0.027
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1001414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+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
Al1 Al3+ 4 b 0.75 0.25 0. 1. 0 d
Mo1 Mo5+ 4 c 0.25 0.25 0.17748(6) 1. 0 d
P1 P5+ 8 f 0.56514(9) 0.435 0.25 1. 0 d
O1 O2- 16 g 0.3929(2) 0.4141(2) 0.2332(3) 1. 0 d
O2 O2- 4 c 0.25 0.25 -0.0126(6) 1. 0 d
O3 O2- 16 g 0.6472(3) 0.3779(4) 0.1084(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001415.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001415
loop_
_publ_author_name
'Labbe, P'
'Ledesert, M'
'Raveau, B'
'Rebbah, A'
_publ_section_title 'Crystal structure of Hg~4~ As~2~ I~3~'
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 117
_journal_page_last 123
_journal_paper_doi 10.1524/zkri.1989.187.1-2.117
_journal_volume 187
_journal_year 1989
_chemical_formula_structural 'Hg4 As2 I3'
_chemical_formula_sum 'As2 Hg4 I3'
_chemical_name_systematic 'Mercury arsenide iodide (4/2/3)'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.999(3)
_cell_length_b 12.999(3)
_cell_length_c 12.999(3)
_cell_volume 2196.5
_refine_ls_R_factor_all 0.03
_cod_database_code 1001415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0415(4) -0.0093(3) -0.0093(3) 0.0415(4) -0.0093(3) 0.0415(4)
Hg2 0.0355(4) -0.0006(3) 0.0076(3) 0.0344(4) 0.0115(3) 0.0231(4)
As1 0.0161(5) 0.0046(6) 0.0046(6) 0.0161(5) 0.0046(6) 0.0161(5)
As2 0.0139(4) 0.0004(5) 0.0004(5) 0.0139(4) 0.0004(5) 0.0139(4)
I1 0.0161(4) -0.0004(3) -0.0012(4) 0.0174(4) 0.0008(4) 0.0266(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg0 8 c 0.22092(7) 0.22092(7) 0.22092(7) 1. 0 d
Hg2 Hg0 24 d 0.04322(7) 0.01333(7) 0.26386(6) 1. 0 d
As1 As0 8 c 0.10819(14) 0.10819(14) 0.10819(14) 1. 0 d
As2 As0 8 c 0.44637(12) 0.44637(12) 0.44637(12) 1. 0 d
I1 I0 24 d 0.18518(8) 0.43990(8) 0.25788(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg0 0.000
As0 0.000
I0 0.000
|
1001416.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001416.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001416
loop_
_publ_author_name
'Tronc, E'
'Laville, F'
'Gasperin, M'
'Lejus, A M'
'Vivien, D'
_publ_section_title
;
Structural and Spectroscopic Investigations of La Fe Al~11~ O~19~
Compounds
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 192
_journal_page_last 202
_journal_paper_doi 10.1016/0022-4596(89)90006-6
_journal_volume 81
_journal_year 1989
_chemical_formula_structural 'La0.96 Fe Al11 O19'
_chemical_formula_sum 'Al11 Fe La0.96 O19'
_chemical_name_systematic 'Lanthanum iron aluminium oxide (1/1/11/19)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.586(3)
_cell_length_b 5.586(3)
_cell_length_c 22.017(3)
_cell_volume 595.0
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'Al11 Fe La.96 O19'
_cod_database_code 1001416
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 d 0.6667 0.3333 0.25 0.83 0 d
La2 La3+ 6 h 0.7241(6) 0.4481(6) 0.25 0.045 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.95 0 d
Fe1 Fe2+ 2 a 0. 0. 0. 0.05 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0275(1) 0.75 0 d
Fe2 Fe2+ 4 f 0.3333 0.6667 0.0275(1) 0.25 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1898(1) 0.92 0 d
Fe3 Fe2+ 4 f 0.3333 0.6667 0.1898(1) 0.08 0 d
Al4 Al3+ 12 k 0.8322(1) 0.6643(1) 0.1082(1) 0.95 0 d
Fe4 Fe2+ 12 k 0.8322(1) 0.6643(1) 0.1082(1) 0.05 0 d
Al5 Al3+ 4 e 0. 0. 0.2404(1) 0.5 0 d
O1 O2- 6 h 0.1819(4) 0.3638(4) 0.25 1. 0 d
O2 O2- 12 k 0.1527(2) 0.3053(2) 0.0529(1) 1. 0 d
O3 O2- 12 k 0.5044(2) 0.0087(2) 0.1504(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.1497(2) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0576(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Al3+ 3.000
Fe2+ 2.000
O2- -2.000
|
1001417.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001417
loop_
_publ_author_name
'Leclaire, A'
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A Niobium Phosphate Bronze Closely Related to the ITB Tumgsten Bronzes:
K~7~ Nb~14+x~ P~9-x~ O~6~$0 (x= 0.13)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 245
_journal_page_last 254
_journal_paper_doi 10.1016/0022-4596(89)90174-6
_journal_volume 83
_journal_year 1989
_chemical_formula_structural 'K7 Nb14.13 P8.87 O60'
_chemical_formula_sum 'K7 Nb14.13 O60 P8.87'
_chemical_name_systematic
;
Potassium niobium phosphorus oxide (7/14.1/8.9/60)
;
_space_group_IT_number 51
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 51
_symmetry_space_group_name_Hall '-P 2a 2a'
_symmetry_space_group_name_H-M 'P m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 36.883(3)
_cell_length_b 10.603(1)
_cell_length_c 6.4526(5)
_cell_volume 2523.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1001417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,y,z
1/2+x,y,-z
-x,-y,-z
x,-y,z
1/2+x,-y,-z
1/2-x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 l 0.44489(3) 0.1762(1) 0.2429(2) 1. 0 d
Nb2 Nb5+ 8 l 0.34235(3) 0.1775(1) 0.2539(3) 1. 0 d
Nb3 Nb5+ 4 j 0.44584(7) 0.5 0.0173(3) 1. 0 d
Nb4 Nb5+ 4 k 0.25 0.1830(2) 0.4548(3) 1. 0 d
Nb5 Nb5+ 4 j 0.34155(6) 0.5 0.0438(3) 1. 0 d
P1 P5+ 8 l 0.67583(9) 0.2380(3) 0.2473(8) 1. 0 d
P2 P5+ 8 l 0.53909(8) 0.2367(3) 0.2548(8) 1. 0 d
P3 P5+ 2 f 0.25 0.5 0.276(1) 0.864 0 d
Nb6 Nb5+ 2 f 0.25 0.5 0.276(1) 0.136 0 d
K1 K1+ 4 i 0.6071(2) 0. 0.256(1) 1. 0 d
K2 K1+ 2 l 0.25 0. -0.042(1) 1. 0 d
K3 K1+ 2 d 0.5 0.5 0.5 1. 0 d
K4 K1+ 4 j 0.3885(2) 0.5 0.5326(9) 1. 0 d
K5 K1+ 2 f 0.75 0.5 0.226(1) 1. 0 d
O1 O2- 8 l 0.3953(2) 0.1603(7) 0.235(2) 1. 0 d
O2 O2- 8 l 0.4415(2) 0.3667(9) 0.205(1) 1. 0 d
O3 O2- 8 l 0.5525(2) 0.1619(8) 0.069(1) 1. 0 d
O4 O2- 8 l 0.4983(3) 0.2265(9) 0.272(2) 1. 0 d
O5 O2- 8 l 0.5580(2) 0.1817(9) 0.446(1) 1. 0 d
O6 O2- 4 i 0.4563(3) 0. 0.255(3) 1. 0 d
O7 O2- 4 i 0.3403(4) 0. 0.291(2) 1. 0 d
O8 O2- 8 l 0.6612(2) 0.1618(9) 0.060(1) 1. 0 d
O9 O2- 8 l 0.6510(2) 0.2041(9) 0.434(2) 1. 0 d
O10 O2- 8 l 0.3468(2) 0.3640(9) 0.224(2) 1. 0 d
O11 O2- 8 l 0.2896(2) 0.1840(9) 0.275(1) 1. 0 d
O12 O2- 8 l 0.5514(2) 0.3761(8) 0.237(2) 1. 0 d
O13 O2- 2 b 0.5 0.5 0. 1. 0 d
O14 O2- 4 j 0.3905(4) 0.5 -0.036(2) 1. 0 d
O15 O2- 4 j 0.2843(4) 0.5 0.124(2) 1. 0 d
O16 O2- 8 l 0.6730(3) 0.377(1) 0.200(1) 1. 0 d
O17 O2- 8 l 0.7148(2) 0.1996(9) 0.290(1) 1. 0 d
O18 O2- 4 k 0.25 0.379(1) 0.425(3) 1. 0 d
O19 O2- 2 e 0.25 0. 0.486(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.860
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001418.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001418
loop_
_publ_author_name
'Ledesert, M'
'Rebbah, A'
'Labbe, P'
_publ_section_title
;
Hg~9~P~5~I~6~: a new mercury(I,II) structural determination
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 223
_journal_page_last 231
_journal_volume 192
_journal_year 1990
_chemical_formula_structural 'Hg9 P5 I6'
_chemical_formula_sum 'Hg9 I6 P5'
_chemical_name_systematic 'Mercury phosphide iodide (9/5/6)'
_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 119.90(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.112(5)
_cell_length_b 12.486(2)
_cell_length_c 17.031(3)
_cell_volume 2417.1
_refine_ls_R_factor_all 0.046
_cod_database_code 1001418
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
Hg1 0.050(2) 0.011(3) 0.027(2) 0.014(3) 0.010(3) 0.034(2)
Hg2 0.028(2) 0.010(3) 0.010(1) 0.041(4) 0.006(3) 0.019(2)
Hg3 0.032(1) 0.012(2) 0.0319(9) 0.032(2) 0.005(2) 0.046(1)
Hg4 0.039(1) 0.006(2) 0.030(1) 0.015(2) 0.007(2) 0.058(2)
Hg5 0.043(1) -0.014(2) 0.0447(9) 0.052(3) -0.007(2) 0.062(2)
Hg6 0.030(1) 0.005(2) 0.0331(9) 0.025(2) -0.004(2) 0.055(2)
Hg7 0.049(2) -0.013(2) 0.032(1) 0.021(2) -0.016(2) 0.043(2)
Hg8 0.022(1) 0.004(2) 0.015(1) 0.031(2) 0.005(2) 0.039(2)
Hg9 0.060(2) -0.043(3) 0.021(2) 0.083(3) -0.037(3) 0.044(2)
Hg10 0.024(2) -0.001(2) 0.007(1) 0.058(3) -0.026(2) 0.042(2)
I1 0.017(2) .000(3) 0.019(1) 0.018(3) .000(3) 0.043(3)
I2 0.033(2) -0.010(3) 0.026(2) 0.031(4) -0.002(3) 0.048(3)
I3 0.053(2) -0.001(3) 0.046(2) 0.036(4) -0.006(3) 0.058(3)
I4 0.033(2) 0.005(3) 0.021(1) 0.018(3) 0.001(3) 0.026(2)
I5 0.049(4) 0.005(4) 0.014(3) 0.032(5) 0.015(4) 0.076(5)
I6 0.043(2) 0.013(3) 0.034(2) 0.029(4) 0.008(3) 0.049(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Hg2 Hg2+ 2 d 0.5 0.5 0. 1. 0 d
Hg3 Hg2+ 4 e 0.0986(3) 0.1764(3) 0.8115(2) 1. 0 d
Hg4 Hg2+ 4 e 0.6452(3) -0.1819(3) 0.7207(2) 1. 0 d
Hg5 Hg2+ 4 e 0.2114(3) -0.2700(4) 0.5343(2) 1. 0 d
Hg6 Hg2+ 4 e 0.4446(3) 0.0579(3) 0.6981(2) 1. 0 d
Hg7 Hg2+ 4 e 0.1250(3) -0.0990(3) 0.7113(2) 1. 0 d
Hg8 Hg2+ 4 e 0.2411(3) -0.3971(3) 0.7642(2) 1. 0 d
Hg9 Hg2+ 4 e 0.1239(4) 0.3140(4) 0.0549(3) 1. 0 d
Hg10 Hg1+ 4 e 0.4005(3) 0.4768(4) 0.4324(3) 1. 0 d
I1 I1- 4 e 0.6122(4) 0.1899(5) 0.2724(4) 1. 0 d
I2 I1- 4 e 0.3115(5) 0.2860(5) -0.0247(4) 1. 0 d
I3 I1- 4 e 0.3449(5) -0.2509(6) 0.9575(4) 1. 0 d
I4 I1- 4 e -0.0471(4) -0.1122(5) 0.8060(3) 1. 0 d
I5 I1- 4 e 0.0936(6) -0.0285(6) 0.4404(5) 1. 0 d
I6 I1- 4 e 0.7068(4) 0.5153(5) 0.4114(4) 1. 0 d
P1 P3- 4 e 0.584(1) 0.505(2) 0.160(1) 1. 0 d
P2 P2- 4 e 0.928(2) 0.289(2) 0.325(1) 1. 0 d
P3 P2- 4 e 0.291(2) 0.355(2) 0.208(1) 1. 0 d
P4 P2- 4 e 0.965(2) 0.307(2) 0.459(1) 1. 0 d
P5 P2- 4 e 0.226(1) 0.437(2) 0.286(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Hg1+ 1.000
I1- -1.000
P3- -3.000
P2- -2.000
|
1001419.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001419
loop_
_publ_author_name
'Nedjar, R'
'Borel, M M'
_publ_section_title
;
Ba (Nb~3~O~8~)~2~ (H~2~ O): a novel lamellar niobate
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 497
_journal_page_last 500
_journal_paper_doi 10.1016/0025-5408(88)90156-0
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba (Nb3 O8)2 (H2 O)'
_chemical_formula_sum 'Ba H2 Nb6 O17'
_chemical_name_systematic 'Barium octaoxotriniobate hydrate'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.62(2)
_cell_length_b 21.61(4)
_cell_length_c 3.811(4)
_cell_volume 709.9
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'H2 Ba Nb6 O17'
_cod_database_code 1001419
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 n 0.186(3) 0.368(2) 0. 1. 0 d
Nb2 Nb5+ 4 j 0.5 0.232(2) 0. 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 n 0.15(1) 0.36(1) 0.5 1. 0 d
O2 O2- 8 n 0.34(1) 0.43(1) 0. 1. 0 d
O3 O2- 8 n 0.34(1) 0.30(1) 0. 1. 0 d
O4 O2- 4 g 0. 0.29(1) 0. 1. 0 d
O5 O2- 4 g 0. 0.43(1) 0. 1. 0 d
O6 O2- 2 b 0. 0.5 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ba2+ 2.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1001383
|
1001420.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001420
loop_
_publ_author_name
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Martin, C'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Tl~2~Ba~2~CaCu~2~O~8~: structure and superconductivity
;
_journal_coden_ASTM MPLBET
_journal_name_full 'Modern Physics Letters B'
_journal_page_first 681
_journal_page_last 687
_journal_paper_doi 10.1142/S0217984988000345
_journal_volume 2
_journal_year 1988
_chemical_formula_structural 'Tl1.93 Ba2 Ca1.07 Cu2 O8'
_chemical_formula_sum 'Ba2 Ca1.07 Cu2 O8 Tl1.93'
_chemical_name_systematic
;
Thallium barium calcium copper oxide (1.9/2/1.1/2/8)
;
_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 3.86
_cell_length_b 3.86
_cell_length_c 29.388
_cell_volume 437.9
_cod_database_code 1001420
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 0.2147(7) 0.9 0 d
Ca1 Ca2+ 4 e 0.5 0.5 0.2147(7) 0.1 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1220(7) 1. 0 d
Ca2 Ca2+ 2 a 0. 0. 0. 0.87 0 d
Tl2 Tl3+ 2 a 0. 0. 0. 0.13 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.0558(16) 1. 0 d
O1 O2- 8 g 0. 0.5 0.053(4) 1. 0 d
O2 O2- 4 e 0.5 0.5 0.145(4) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.297(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ca2+ 2.000
Ba2+ 2.000
Cu2+ 2.040
O2- -2.000
|
1001421.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 02:14:32 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001421
loop_
_publ_author_name
'Roth, G.'
'Renker, B.'
'Heger, G.'
'Hervieu, M.'
'Domeng\`es, B.'
'Raveau, B.'
_publ_section_title
;
On the structure of non-superconducting YBa~2~Cu~3~O~6+\e~
;
_journal_coden_ASTM ZPCMDN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 53
_journal_page_last 59
_journal_paper_doi 10.1007/bf01560609
_journal_volume 69
_journal_year 1987
_chemical_formula_structural 'Y Ba2 Cu3 O6'
_chemical_formula_sum 'Ba2 Cu3 O6 Y'
_chemical_name_systematic 'Yttrium dibarium tricopper hexaoxide'
_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 3.865(1)
_cell_length_b 3.865(1)
_cell_length_c 11.852(3)
_cell_volume 177.0
_refine_ls_R_factor_all 0.022
_cod_database_code 1001421
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Y1 0.0053(2) 0. 0. 0.0053(2) 0. 0.0086(3)
Ba1 0.0085(1) 0. 0. 0.0085(1) 0. 0.0100(1)
Cu1 0.0139(4) 0. 0. 0.0139(4) 0. 0.0113(5)
Cu2 0.0043(2) 0. 0. 0.0043(2) 0. 0.0122(4)
O1 0.0040(13) 0. 0. 0.0078(13) 0. 0.0140(13)
O2 0.0166(14) 0. 0. 0.0166(14) 0. 0.0136(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1951(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3609(1) 1. 0 d
O1 O2- 4 i 0.5 0. 0.3793(3) 1. 0 d
O2 O2- 2 g 0. 0. 0.1521(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.670
O2- -2.000
|
1001422.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001422
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of tetragonal, superconducting
YBa~2~(Cu~0.93~Fe~0.05~)~3~O~7~
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 43
_journal_page_last 52
_journal_volume 71
_journal_year 1988
_chemical_formula_structural 'Y Ba2 (Cu0.93 Fe0.05)3 O6.92'
_chemical_formula_sum 'Ba2 Cu2.79 Fe0.15 O6.92 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/0.2/6.9)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.863(1)
_cell_length_b 3.863(1)
_cell_length_c 11.626(3)
_cell_volume 173.5
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Ba2 Cu2.79 Fe.15 O6.92 Y'
_cod_database_code 1001422
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1861(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.86 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.1 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3574(2) 0.97 0 d
Fe2 Fe2+ 2 g 0. 0. 0.3574(2) 0.03 0 d
O1 O2- 2 f 0. 0.5 0. 0.50(3) 0 d
O2 O2- 4 i 0.5 0. 0.3782(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.1573(3) 0.96 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.330
Fe2+ 2.330
O2- -2.000
|
1001423.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001423
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of tetragonal, superconducting
YBa~2~(Cu~0.93~Fe~0.05~)~3~O~7~
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 43
_journal_page_last 52
_journal_volume 71
_journal_year 1988
_chemical_formula_structural 'Y Ba2 (Cu0.93 Fe0.05)3 O6.96'
_chemical_formula_sum 'Ba2 Cu2.79 Fe0.15 O6.96 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/0.2/6.96)
;
_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 3.858(1)
_cell_length_b 3.858(1)
_cell_length_c 11.585(3)
_cell_volume 172.4
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Ba2 Cu2.79 Fe.15 O6.96 Y'
_cod_database_code 1001423
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1853(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.86 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.1 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3568(2) 0.97 0 d
Fe2 Fe2+ 2 g 0. 0. 0.3568(2) 0.03 0 d
O1 O2- 2 f 0. 0.5 0. 0.50(2) 0 d
O2 O2- 4 i 0.5 0. 0.3779(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.1580(3) 0.98(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.350
Fe2+ 2.350
O2- -2.000
|
1001424.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001424
loop_
_publ_author_name
'Roth, G'
'Heger, G'
'Renker, B'
'Pannetier, J'
'Caignaert, V'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Crystallographic study of tetragonal, superconducting
YBa~2~(Cu~0.93~Fe~0.05~)~3~O~7~
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 43
_journal_page_last 52
_journal_volume 71
_journal_year 1988
_chemical_formula_structural 'Y Ba2 (Cu0.93 Fe0.05)3 O6.96'
_chemical_formula_sum 'Ba2 Cu2.79 Fe0.15 O6.96 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/0.2/6.96)
;
_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 3.862(1)
_cell_length_b 3.862(1)
_cell_length_c 11.673(3)
_cell_volume 174.1
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'Ba2 Cu2.79 Fe.15 O6.96 Y'
_cod_database_code 1001424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Y1 0.0057(4) 0. 0. 0.0057(4) 0. 0.0081(6)
Ba1 0.0109(2) 0. 0. 0.0109(2) 0. 0.0102(2)
Cu1 0.0101(7) 0. 0. 0.0101(7) 0. 0.0064(7)
Fe1 0.0101(7) 0. 0. 0.0101(7) 0. 0.0064(7)
Cu2 0.0054(4) 0. 0. 0.0054(4) 0. 0.0109(8)
Fe2 0.0054(4) 0. 0. 0.0054(4) 0. 0.0109(8)
O1 0.037(13) 0. 0. 0.013(9) 0. 0.014(7)
O2 0.0028(18) 0. 0. 0.009(2) 0. 0.0135(16)
O3 0.0209(22) 0. 0. 0.0209(22) 0. 0.0100(24)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1855(1) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.86 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.1 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3565(1) 0.97 0 d
Fe2 Fe2+ 2 g 0. 0. 0.3565(1) 0.03 0 d
O1 O2- 2 f 0. 0.5 0. 0.484(30) 0 d
O2 O2- 4 i 0.5 0. 0.3781(4) 1. 0 d
O3 O2- 2 g 0. 0. 0.1589(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.350
Fe2+ 2.350
O2- -2.000
|
1001425.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001425.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001425
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
'Grandin, A.'
'Raveau, B.'
_publ_section_title
;
Structure of a Molybdenum(V) Phosphate \b-KMo~2~P~3~O~13~
;
_journal_coden_ASTM ACSCEE
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 2009
_journal_page_last 2011
_journal_paper_doi 10.1107/s0108270189011339
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'K (Mo2 P O6) (P2 O7)'
_chemical_formula_sum 'K Mo2 O13 P3'
_chemical_name_systematic
;
Potassium dimolybdo(V)phosphate diphosphate - \b
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.96(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.701(3)
_cell_length_b 18.848(2)
_cell_length_c 6.389(5)
_cell_volume 1117.4
_database_code_amcsd 0010199
_exptl_crystal_density_diffrn 3.162
_refine_ls_R_factor_all 0.025
_cod_database_code 1001425
_amcsd_formula_title KMo2P3O13
loop_
_space_group_symop_operation_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 0.06417(4) 0.16238(2) 0.38290(6) 1. 0 d
Mo2 Mo5+ 4 e 0.61627(4) 0.37300(2) 0.18747(6) 1. 0 d
P1 P5+ 4 e 0.2970(1) 0.59086(6) 0.2686(2) 1. 0 d
P2 P5+ 4 e 0.3053(1) 0.46506(6) 0.0082(2) 1. 0 d
P3 P5+ 4 e -0.0343(1) 0.32612(6) 0.3404(2) 1. 0 d
K1 K1+ 4 e 0.0521(3) 0.0034(2) -0.0242(5) 0.5 0 d
K2 K1+ 4 e 0.3615(3) 0.1648(2) 0.0416(6) 0.5 0 d
O1 O2- 4 e 0.2141(3) 0.2106(2) 0.4483(5) 1. 0 d
O2 O2- 4 e 0.0605(3) 0.1522(2) 0.0685(5) 1. 0 d
O3 O2- 4 e 0.0528(3) 0.1512(2) 0.6864(4) 1. 0 d
O4 O2- 4 e 0.5127(3) 0.0632(2) 0.4154(5) 1. 0 d
O5 O2- 4 e -0.0708(3) 0.2474(2) 0.3228(5) 1. 0 d
O6 O2- 4 e -0.1395(3) 0.1066(2) 0.2804(5) 1. 0 d
O7 O2- 4 e 0.5773(3) 0.2874(2) 0.1931(6) 1. 0 d
O8 O2- 4 e 0.6249(3) 0.3715(2) -0.1270(4) 1. 0 d
O9 O2- 4 e 0.6171(3) 0.4000(2) 0.4936(4) 1. 0 d
O10 O2- 4 e 0.8296(3) 0.3706(2) 0.2885(5) 1. 0 d
O11 O2- 4 e 0.4079(3) 0.4036(2) 0.0837(5) 1. 0 d
O12 O2- 4 e 0.6573(3) 0.4856(2) 0.1502(5) 1. 0 d
O13 O2- 4 e 0.3087(3) 0.5073(2) 0.2258(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010199
|
1001426.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001426.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001426
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Non-stoichiometry in the KMo~2~P~3~O~12~-tunnel structure: the oxide
K~0.75~MoNbP~3~O~12~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1381
_journal_page_last 1383
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'K0.75 Mo Nb O (P O4) (P2 O7)'
_chemical_formula_sum 'K0.75 Mo Nb O12 P3'
_chemical_name_systematic
;
Potassium molybdenum niobium oxide phosphate diphosphate *
;
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8518(5)
_cell_length_b 9.1453(11)
_cell_length_c 12.5174(11)
_cell_volume 1013.3
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'K.75 Mo Nb O12 P3'
_cod_database_code 1001426
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 8 e 0.24695(7) 0.02586(4) 0.10063(3) 0.5 0 d
Nb1 Nb4+ 8 e 0.24695(7) 0.02586(4) 0.10063(3) 0.5 0 d
K1 K1+ 4 d -0.17042(67) 0.15917(50) 0.25 0.75 0 d
P1 P5+ 4 c -0.02884(19) 0.25 0. 1. 0 d
P2 P5+ 8 e 0.40255(15) 0.36752(16) 0.13221(12) 1. 0 d
O1 O2- 4 d 0.20537(65) 0.01597(71) 0.25 1. 0 d
O2 O2- 8 e 0.12745(49) -0.15602(49) 0.07173(39) 1. 0 d
O3 O2- 8 e 0.30155(48) 0.04000(51) -0.0627 1. 0 d
O4 O2- 8 e 0.37812(53) 0.20556(44) 0.12177(37) 1. 0 d
O5 O2- 8 e 0.43106(44) -0.10142(50) 0.12188(37) 1. 0 d
O6 O2- 8 e 0.06527(43) 0.15356(50) 0.07317(36) 1. 0 d
O7 O2- 4 d 0.35151(62) 0.41444(70) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Nb4+ 4.250
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001427.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001427
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
K~2~Mo~3~AlP~8~O~28~: a tunnel structure isotypic with Na0.5MoP~2~O~7~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1368
_journal_page_last 1370
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'K Mo1.5 Al0.5 (P4 O14)'
_chemical_formula_sum 'Al0.5 K Mo1.5 O14 P4'
_chemical_name_systematic
;
Potassium molybdenum aluminium phosphate (1/1.5/.5/4)
;
_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 90.53(2)
_cell_angle_beta 92.95(2)
_cell_angle_gamma 105.18(2)
_cell_formula_units_Z 1
_cell_length_a 4.8171(8)
_cell_length_b 7.133(2)
_cell_length_c 7.998(2)
_cell_volume 264.8
_database_code_amcsd 0010163
_exptl_crystal_density_diffrn 3.414
_refine_ls_R_factor_all 0.061
_cod_original_formula_sum 'Al.5 K Mo1.5 O14 P4'
_cod_database_code 1001427
_amcsd_formula_title K2Mo3AlP8O28
loop_
_space_group_symop_operation_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 Mo4+ 1 a 0. 0. 0. 1. 0 d
Mo2 Mo4+ 1 h 0.5 0.5 0.5 0.5 0 d
Al1 Al3+ 1 h 0.5 0.5 0.5 0.5 0 d
K1 K1+ 1 b 0. 0. 0.5 1. 0 d
P1 P5+ 2 i -0.3795(6) 0.2417(4) 0.1953(4) 1. 0 d
P2 P5+ 2 i 0.0161(6) -0.3816(4) 0.2532(4) 1. 0 d
O1 O2- 2 i -0.190(2) 0.102(1) 0.186(1) 1. 0 d
O2 O2- 2 i 0.094(2) -0.201(1) 0.153(1) 1. 0 d
O3 O2- 2 i 0.368(2) 0.192(1) 0.071(1) 1. 0 d
O4 O2- 2 i 0.155(2) 0.351(1) 0.597(1) 1. 0 d
O5 O2- 2 i 0.278(2) 0.550(1) 0.305(1) 1. 0 d
O6 O2- 2 i 0.544(2) 0.260(1) 0.375(1) 1. 0 d
O7 O2- 2 i -0.197(2) 0.450(1) 0.138(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 3.670
Al3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010163
|
1001428.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001428
loop_
_publ_author_name
'Riou, D.'
'Goreaud, M.'
_publ_section_title
;
CaCuP~2~O~7~:a structure closely related to \a-Ca~2~P~2~O~7~
;
_journal_coden_ASTM ACSCEE
_journal_issue 7
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1191
_journal_page_last 1193
_journal_paper_doi 10.1107/s0108270189011704
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Ca Cu (P2 O7)'
_chemical_formula_sum 'Ca Cu O7 P2'
_chemical_name_systematic 'Calcium copper diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.356(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2104(4)
_cell_length_b 8.0574(5)
_cell_length_c 12.344(1)
_cell_volume 518.1
_database_code_amcsd 0010150
_exptl_crystal_density_diffrn 3.559
_refine_ls_R_factor_all 0.029
_cod_database_code 1001428
_amcsd_formula_title CaCuP2O7
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0071(1) 0.0004(1) -0.0014(1) 0.0057(1) -0.0002(1) 0.0063(1)
Ca1 0.0066(2) 0.0002(2) -0.0009(2) 0.0089(2) 0.0005(2) 0.0099(2)
P1 0.0053(5) 0.0002(2) -0.0002(2) 0.0051(3) -0.0007(3) 0.0048(3)
P2 0.0055(3) -0.0002(3) 0.0006(2) 0.0055(3) -0.0002(3) 0.0050(3)
O1 0.0095(8) -0.0022(8) -0.0005(7) 0.0062(9) -0.0006(8) 0.0093(8)
O2 0.0089(9) -0.0007(7) -0.0006(7) 0.0080(9) 0.0007(8) 0.0070(8)
O3 0.0078(8) -0.0024(7) 0.0014(7) 0.010(1) 0.0008(8) 0.0062(8)
O4 0.014(1) -0.0020(8) 0.0007(8) 0.0065(9) -0.0007(7) 0.0058(8)
O5 0.0072(8) 0.0002(8) -0.0029(8) 0.010(1) 0.0005(9) 0.013(1)
O6 0.0066(8) -0.0013(8) .0000(7) 0.010(1) 0.0005(8) 0.0081(8)
O7 0.0091(9) -0.0016(8) 0.0013(7) 0.011(1) -0.0001(9) 0.0068(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
Cu1 Cu2+ 4 e 0.79798(8) 0.14058(6) 0.11019(4) 1. 0 d
Ca1 Ca2+ 4 e 0.2878(1) 0.32276(9) 0.27641(6) 1. 0 d
P1 P5+ 4 e 0.7523(2) 0.5280(1) 0.16483(7) 1. 0 d
P2 P5+ 4 e 0.3116(2) 0.2020(1) 0.98402(7) 1. 0 d
O1 O2- 4 e 0.6608(5) 0.3508(3) 0.1542(2) 1. 0 d
O2 O2- 4 e 0.6524(5) 0.3979(3) 0.4005(2) 1. 0 d
O3 O2- 4 e 0.9384(5) 0.1207(3) 0.2653(2) 1. 0 d
O4 O2- 4 e 0.7641(5) 0.1067(3) 0.4535(2) 1. 0 d
O5 O2- 4 e 0.4747(5) 0.0450(3) 0.2929(2) 1. 0 d
O6 O2- 4 e 0.0980(5) 0.3338(3) 0.4715(2) 1. 0 d
O7 O2- 4 e 0.2124(5) 0.1867(4) 0.0967(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010150
|
1001429.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001429.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001429
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A novel family of mixed valence molybdenum phosphates with a Nasicon
structure, AMo~2~P~3~O~12~ (A= Ca, Sr, Ba)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 45
_journal_page_last 51
_journal_volume 26
_journal_year 1989
_chemical_formula_structural 'Ba Mo2 (P O4)3'
_chemical_formula_sum 'Ba Mo2 O12 P3'
_chemical_name_systematic 'Barium molybdenum phosphate (1/2/3)'
_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 8.399(2)
_cell_length_b 8.399(2)
_cell_length_c 23.895(7)
_cell_volume 1459.8
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1001429
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
Ba1 Ba2+ 6 b 0. 0. 0. 1. 0 d
Mo1 Mo4+ 12 c 0. 0. 0.15049(7) 1. 0 d
P1 P5+ 18 e 0.2866(6) 0. 0.25 1. 0 d
O1 O2- 36 f 0.048(2) 0.217(2) 0.1972(6) 1. 0 d
O2 O2- 36 f 0.193(2) 0.171(2) 0.0947(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo4+ 3.500
P5+ 5.000
O2- -2.000
|
1001430.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001430
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title 'Structure of KVP~2~O~7~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 424
_journal_page_last 425
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'K V (P2 O7)'
_chemical_formula_sum 'K O7 P2 V'
_chemical_name_systematic 'Potassium vanadium(III) diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.580(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3686(3)
_cell_length_b 10.0527(5)
_cell_length_c 8.1874(4)
_cell_volume 581.3
_refine_ls_R_factor_all 0.027
_cod_database_code 1001430
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 V3+ 4 e 0.23510(3) 0.10036(2) 0.26134(3) 1. 0 d
P1 P5+ 4 e 0.13510(5) 0.40356(4) 0.33024(4) 1. 0 d
P2 P5+ 4 e 0.44366(5) 0.36225(4) 0.19165(5) 1. 0 d
K1 K1+ 4 e 0.82177(6) 0.17838(5) 0.44649(6) 1. 0 d
O1 O2- 4 e 0.1445(2) 0.0908(2) 0.0151(1) 1. 0 d
O2 O2- 4 e 0.3213(2) 0.1077(2) 0.5136(2) 1. 0 d
O3 O2- 4 e -0.0025(2) 0.0050(1) 0.2788(1) 1. 0 d
O4 O2- 4 e 0.4554(2) 0.2162(1) 0.2413(2) 1. 0 d
O5 O2- 4 e 0.3591(2) -0.0792(1) 0.2689(2) 1. 0 d
O6 O2- 4 e 0.0831(2) 0.2650(1) 0.2556(2) 1. 0 d
O7 O2- 4 e 0.3425(2) 0.4385(1) 0.3158(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001431.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001431
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'Y Ba2 Cu3 O6.04'
_chemical_formula_sum 'Ba2 Cu3 O6.04 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.04)'
_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 3.8519(1)
_cell_length_b 3.8519(1)
_cell_length_c 11.8037(4)
_cell_volume 175.1
_refine_ls_R_factor_all 0.039
_cod_database_code 1001431
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1952(4) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu1+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3605(3) 1. 0 d
O1 O2- 2 g 0. 0. 0.1518(4) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3794(2) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.02(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu1+ 1.040
Cu2+ 2.000
O2- -2.000
|
1001432.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001432
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'Y Ba2 Cu3 O7.34'
_chemical_formula_sum 'Ba2 Cu3 O7.34 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/7.3)'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8657(3)
_cell_length_b 3.8657(3)
_cell_length_c 11.6015(17)
_cell_volume 173.4
_refine_ls_R_factor_all 0.076
_cod_database_code 1001432
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1886(9) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 2 g 0. 0. 0.3559(7) 1. 0 d
O1 O2- 2 g 0. 0. 0.1567(9) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3759(6) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.63(5) 0 d
O4 O2- 1 b 0. 0. 0.5 0.08(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 2.560
O2- -2.000
|
1001433.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001433.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001433
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'La1.5 Ba1.5 Cu3 O7.36'
_chemical_formula_sum 'Ba1.5 Cu3 La1.5 O7.36'
_chemical_name_systematic
;
Lanthanum barium copper oxide (1.5/1.5/3/7.4)
;
_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 3.9024(2)
_cell_length_b 3.9024(2)
_cell_length_c 11.6908(9)
_cell_volume 178.0
_refine_ls_R_factor_all 0.025
_cod_database_code 1001433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1814(4) 0.75 0 d
La1 La3+ 2 h 0.5 0.5 0.1814(4) 0.25 0 d
La2 La3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3465(3) 1. 0 d
O1 O2- 2 f 0. 0. 0.1562(6) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3657(3) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.64(1) 0 d
O4 O2- 1 b 0. 0. 0.5 0.08(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.410
O2- -2.000
|
1001434.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001434
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'Nd Ba2 Cu3 O6.85'
_chemical_formula_sum 'Ba2 Cu3 Nd O6.85'
_chemical_name_systematic 'Neodymium barium copper oxide (1/2/3/6.9)'
_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 3.8687(2)
_cell_length_b 9.9150(2)
_cell_length_c 11.7477(8)
_cell_volume 450.6
_refine_ls_R_factor_all 0.037
_cod_database_code 1001434
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
Ba1 Ba2+ 2 t 0.5 0.5 0.1846(5) 1. 0 d
Nd1 Nd3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3505(4) 1. 0 d
O1 O2- 2 q 0. 0. 0.1559(6) 1. 0 d
O2 O2- 2 r 0. 0.5 0.3721(7) 1. 0 d
O3 O2- 2 s 0.5 0. 0.3715(6) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.71(4) 0 d
O5 O2- 1 b 0.5 0. 0. 0.14(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nd3+ 3.000
Cu2+ 2.230
O2- -2.000
|
1001435.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001435
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'Y Ba2 Cu3 O6.92'
_chemical_formula_sum 'Ba2 Cu3 O6.92 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.9)'
_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 3.8179(1)
_cell_length_b 3.8801(2)
_cell_length_c 11.6655(6)
_cell_volume 172.8
_refine_ls_R_factor_all 0.022
_cod_database_code 1001435
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
Ba1 Ba2+ 2 t 0.5 0.5 0.1847(4) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3556(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1586(4) 1. 0 d
O2 O2- 2 r 0. 0.5 0.3784(5) 1. 0 d
O3 O2- 2 s 0.5 0. 0.3782(4) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.87(3) 0 d
O5 O2- 1 b 0.5 0. 0. 0.05(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.280
O2- -2.000
|
1001436.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001436.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001436
loop_
_publ_author_name
'Torardi, C C'
'McCarron, E M'
'Subramanian, M A'
'Horowitz, H S'
'Michel, J B'
'Sleight, A W'
'Cox, D E'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
_journal_coden_ASTM ACSMC8
_journal_name_full 'American Chemical Society: Symposium Series'
_journal_page_first 152
_journal_page_last 163
_journal_volume 351
_journal_year 1987
_chemical_formula_structural 'Er Ba2 Cu3 O6.99'
_chemical_formula_sum 'Ba2 Cu3 Er O6.99'
_chemical_name_systematic 'Erbium barium copper oxide (1/2/3/6.99)'
_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 3.8123(2)
_cell_length_b 3.8756(2)
_cell_length_c 11.6576(7)
_cell_volume 172.2
_refine_ls_R_factor_all 0.035
_cod_database_code 1001436
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
Ba1 Ba2+ 2 t 0.5 0.5 0.1838(6) 1. 0 d
Er1 Er3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3563(4) 1. 0 d
O1 O2- 2 q 0. 0. 0.1596(5) 1. 0 d
O2 O2- 2 r 0. 0.5 0.3790(6) 1. 0 d
O3 O2- 2 s 0.5 0. 0.3791(6) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.89(4) 0 d
O5 O2- 1 b 0.5 0. 0. 0.10(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Er3+ 3.000
Cu2+ 2.330
O2- -2.000
|
1001437.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001437
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
De Nouveaux Ferrites de Calcium Substitues, Isotypes De Ca Fe~2~ O~4~:
Les Oxydes Ca~1-x~ Li~x~ (Fe~2-x~ Sn~ ~x) O~4~ (0 < x <=0.60)
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 23
_journal_page_last 32
_journal_volume 12
_journal_year 1987
_chemical_formula_structural '(Ca.5 Li.5) (Fe1.5 Sn.5) O4'
_chemical_formula_sum 'Ca0.5 Fe1.5 Li0.5 O4 Sn0.5'
_chemical_name_systematic
;
Hemicalcium hemilithium hemiiron(III) hemitin(IV) 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 9.285(3)
_cell_length_b 10.869(5)
_cell_length_c 3.020(1)
_cell_volume 304.8
_refine_ls_R_factor_all 0.074
_cod_original_formula_sum 'Ca.5 Fe1.5 Li.5 O4 Sn.5'
_cod_database_code 1001437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0.774(2) 0.667(2) 0.25 0.5 0 d
Li1 Li1+ 4 c 0.774(2) 0.667(2) 0.25 0.5 0 d
Fe1 Fe3+ 4 c 0.4363(7) 0.6085(6) 0.25 0.75 0 d
Sn1 Sn4+ 4 c 0.4363(7) 0.6085(6) 0.25 0.25 0 d
Fe2 Fe3+ 4 c 0.4105(8) 0.1051(6) 0.25 0.75 0 d
Sn2 Sn4+ 4 c 0.4105(8) 0.1051(6) 0.25 0.25 0 d
O1 O2- 4 c 0.214(2) 0.167(2) 0.25 1. 0 d
O2 O2- 4 c 0.129(2) 0.458(2) 0.25 1. 0 d
O3 O2- 4 c 0.514(3) 0.785(2) 0.25 1. 0 d
O4 O2- 4 c 0.419(2) 0.425(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Li1+ 1.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1001438.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001438
loop_
_publ_author_name
'Leligny, H'
'Ledesert, M'
'Labbe, P'
'Raveau, B'
'McCarroll, W H'
_publ_section_title
;
Synthesis and structure of LaMo~7.7~O~14~, a novel compound containing
an Mo~8~ cluster
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 35
_journal_page_last 43
_journal_paper_doi 10.1016/0022-4596(90)90062-3
_journal_volume 87
_journal_year 1990
_chemical_formula_structural 'La Mo7.7 O14'
_chemical_formula_sum 'La Mo7.7 O14'
_chemical_name_systematic 'Lanthanum molybdenum oxide (1/7.7/14)'
_space_group_IT_number 41
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 41
_symmetry_space_group_name_Hall 'C -2ac -2ac'
_symmetry_space_group_name_H-M 'C c 2 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.1708(6)
_cell_length_b 9.9848(9)
_cell_length_c 9.1960(7)
_cell_volume 1025.7
_refine_ls_R_factor_all 0.03
_cod_database_code 1001438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
x,1/2+y,1/2-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 8 b -0.12154(5) 0.07458(5) 0.37944(5) 1. 0 d
Mo2 Mo3+ 8 b 0.12254(5) 0.08311(5) 0.37586(6) 1. 0 d
Mo3 Mo3+ 8 b 0. -0.16009(5) 0.38115(5) 1. 0 d
Mo4 Mo3+ 8 b 0.23430(6) -0.16269(7) 0.37616(7) 0.85 0 d
La1 La3+ 8 b 0.03038(7) 0. 0. 0.5 0 d
O1 O2- 8 b 0.2665(7) 0. 0.5 0.5 0 d
O2 O2- 8 b -0.0025(5) -0.1569(5) -0.2345(5) 1. 0 d
O3 O2- 8 b -0.1258(5) -0.0815(4) 0.2456(7) 1. 0 d
O4 O2- 8 b 0.1188(5) -0.0779(5) 0.2355(6) 1. 0 d
O5 O2- 8 b -0.2548(4) 0.1703(5) 0.2580(6) 1. 0 d
O6 O2- 8 b 0.1200(5) 0.2609(6) 0.4917(7) 1. 0 d
O7 O2- 8 b -0.1230(5) 0.2482(6) 0.4860(5) 1. 0 d
O8 O2- 8 b -0.2465(6) 0. 0.5 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.250
La3+ 3.000
O2- -2.000
|
1001439.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001439
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Na~x~MoP~2~O~7~, a mixed valence molybdenum diphosphate with a tunnel
structure
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 247
_journal_page_last 255
_journal_volume 184
_journal_year 1988
_chemical_formula_structural 'Na.3 Mo (P2 O7)'
_chemical_formula_sum 'Mo Na0.3 O7 P2'
_chemical_name_systematic 'Sodium molybdenum diphosphate (.3/1/1)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.400(5)
_cell_angle_beta 92.466(8)
_cell_angle_gamma 106.551(9)
_cell_formula_units_Z 2
_cell_length_a 4.8813(6)
_cell_length_b 7.0110(5)
_cell_length_c 8.2563(4)
_cell_volume 270.4
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Mo Na.3 O7 P2'
_cod_database_code 1001439
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 Mo4+ 1 a 0. 0. 0. 1. 0 d
Mo2 Mo4+ 1 h 0.5 0.5 0.5 1. 0 d
P1 P5+ 2 i -0.38075(9) 0.24019(6) 0.19526(5) 1. 0 d
P2 P5+ 2 i 0.02281(9) -0.36972(6) 0.25600(5) 1. 0 d
O1 O2- 2 i -0.18760(33) 0.10297(22) 0.18306(18) 1. 0 d
O2 O2- 2 i 0.10535(34) -0.19509(22) 0.14722(20) 1. 0 d
O3 O2- 2 i 0.37337(30) 0.18907(22) 0.06736(19) 1. 0 d
O4 O2- 2 i 0.12703(33) 0.32130(23) 0.59689(19) 1. 0 d
O5 O2- 2 i 0.27468(35) 0.55597(26) 0.29875(19) 1. 0 d
O6 O2- 2 i 0.52932(35) 0.24450(22) 0.36858(17) 1. 0 d
O7 O2- 2 i -0.20427(31) 0.45792(20) 0.14898(17) 1. 0 d
Na1 Na1+ 2 i -0.0956(28) 0.0080(7) 0.4766(9) 0.3 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 3.700
P5+ 5.000
O2- -2.000
Na1+ 1.000
|
1001440.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001440.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001440
loop_
_publ_author_name
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new phosphate of trivalent titanium Mg~3~Ti~4~P~6~O~24~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 299
_journal_page_last 307
_journal_paper_doi 10.1016/0022-4596(90)90328-U
_journal_volume 84
_journal_year 1990
_chemical_formula_structural 'Mg3 Ti4 (P O4)6'
_chemical_formula_sum 'Mg3 O24 P6 Ti4'
_chemical_name_systematic
;
Trimagnesium tetratitanium(III) hexakis(phosphate)
;
_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 67.614(9)
_cell_angle_beta 69.348(12)
_cell_angle_gamma 79.327(8)
_cell_formula_units_Z 1
_cell_length_a 6.3911(8)
_cell_length_b 7.9616(5)
_cell_length_c 9.4299(14)
_cell_volume 414.4
_refine_ls_R_factor_all 0.021
_cod_database_code 1001440
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 2 i 0.97299(2) 0.22092(2) 0.47552(1) 1. 0 d
Ti2 Ti3+ 2 i 0.77344(2) 0.03995(2) 0.12286(2) 0.667 0 d
Mg1 Mg2+ 2 i 0.77344(2) 0.03995(2) 0.12286(2) 0.333 0 d
Ti3 Ti3+ 1 d 0.5 0.5 0. 0.667 0 d
Mg2 Mg2+ 1 d 0.5 0.5 0. 0.333 0 d
Mg3 Mg2+ 2 i 0.49665(5) 0.68976(4) 0.28653(4) 1. 0 d
P1 P5+ 2 i 0.04248(3) 0.64357(2) 0.22790(2) 1. 0 d
P2 P5+ 2 i 0.52306(3) 0.27522(3) 0.36916(2) 1. 0 d
P3 P5+ 2 i 0.25010(3) 0.08515(2) 0.16701(2) 1. 0 d
O1 O2- 2 i 0.85261(9) 0.31374(8) 0.66518(6) 1. 0 d
O2 O2- 2 i -0.0020(1) 0.44417(8) 0.29391(8) 1. 0 d
O3 O2- 2 i -0.3728(1) 0.28525(9) 0.49140(7) 1. 0 d
O4 O2- 2 i 0.2844(1) 0.2240(1) 0.46119(8) 1. 0 d
O5 O2- 2 i 0.0974(1) 0.04202(8) 0.34575(6) 1. 0 d
O6 O2- 2 i 0.46264(9) 0.95653 0.16568(7) 1. 0 d
O7 O2- 2 i 0.81889(9) 0.75637(8) 0.22662(7) 1. 0 d
O8 O2- 2 i 0.7856(1) 0.31067(8) 0.94403(7) 1. 0 d
O9 O2- 2 i 0.6636(1) 0.13884(9) 0.29106(7) 1. 0 d
O10 O2- 2 i 0.88489(9) 0.96158(8) 0.91927(6) 1. 0 d
O11 O2- 2 i 0.5303(1) 0.46389(8) 0.23290(7) 1. 0 d
O12 O2- 2 i 0.3179(1) 0.27954(9) 0.08618(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Mg2+ 2.000
P5+ 5.000
O2- -2.000
|
1001441.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001441
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A novel niobium phosphate bronze with a tunnel structure,
K~3~Nb~6~P~4~O~26~, member n=infinity of the series
(K~3~Nb~6~P~4~O~26~)n . KNb~2~PO~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 365
_journal_page_last 374
_journal_paper_doi 10.1016/0022-4596(90)90334-T
_journal_volume 84
_journal_year 1990
_chemical_formula_structural 'K3 Nb6 (P4 O26)'
_chemical_formula_sum 'K3 Nb6 O26 P4'
_chemical_name_systematic 'Tripotassium hexaniobium tetraphosphate'
_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 8
_cell_length_a 14.7484(9)
_cell_length_b 31.582(2)
_cell_length_c 9.3859(6)
_cell_volume 4371.8
_refine_ls_R_factor_all 0.044
_cod_database_code 1001441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 d 0.0996(1) 0.69040(7) 0.3636(2) 1. 0 d
Nb2 Nb5+ 8 d 0.0896(1) 0.56795(6) 0.3625(2) 1. 0 d
Nb3 Nb5+ 8 d 0.0996(1) 0.44548(5) 0.3684(2) 1. 0 d
Nb4 Nb5+ 8 d 0.2049(1) 0.69011(7) 0.0066(2) 1. 0 d
Nb5 Nb5+ 8 d 0.2904(1) 0.69061(7) 0.6324(2) 1. 0 d
Nb6 Nb5+ 8 d 0.5079(1) 0.44003(6) 0.5014(3) 1. 0 d
K1 K1+ 4 c 0.3676(7) 0.75 0.248(1) 1. 0 d
K2 K1+ 4 c 0.4636(9) 0.25 0.250(1) 1. 0 d
K3 K1+ 8 d 0.0963(6) 0.6240(2) 0.7248(7) 1. 0 d
K4 K1+ 8 d 0.3348(5) 0.5032(2) 0.2525(7) 1. 0 d
P1 P5+ 8 d 0.4868(4) 0.6714(2) 0.4470(6) 1. 0 d
P2 P5+ 8 d 0.0853(4) 0.3320(2) 0.4201(5) 1. 0 d
P3 P5+ 8 d 0.2190(4) 0.4200(2) 0.0779(6) 1. 0 d
P4 P5+ 8 d 0.2076(4) 0.5792(2) 0.0567(5) 1. 0 d
O1 O2- 4 c 0.069(1) 0.75 0.354(2) 1. 0 d
O2 O2- 8 d -0.003(1) 0.6789(5) 0.213(2) 1. 0 d
O3 O2- 8 d 0.0057(9) 0.6869(5) 0.528(1) 1. 0 d
O4 O2- 8 d 0.1924(9) 0.6973(5) 0.497(2) 1. 0 d
O5 O2- 8 d 0.183(1) 0.6946(5) 0.209(2) 1. 0 d
O6 O2- 8 d 0.098(1) 0.6253(5) 0.385(1) 1. 0 d
O7 O2- 8 d 0.010(1) 0.5641(4) 0.208(2) 1. 0 d
O8 O2- 8 d -0.001(1) 0.5520(4) 0.499(2) 1. 0 d
O9 O2- 8 d 0.1901(9) 0.5647(4) 0.526(1) 1. 0 d
O10 O2- 8 d 0.1956(9) 0.5697(5) 0.217(1) 1. 0 d
O11 O2- 8 d 0.114(1) 0.5020(5) 0.351(2) 1. 0 d
O12 O2- 8 d 0.0241(9) 0.4355(4) 0.203(1) 1. 0 d
O13 O2- 8 d 0.200(1) 0.4423(5) 0.517(2) 1. 0 d
O14 O2- 8 d 0.2107(9) 0.4354(4) 0.229(1) 1. 0 d
O15 O2- 8 d 0.088(1) 0.3798(4) 0.417(1) 1. 0 d
O16 O2- 4 c 0.213(2) 0.75 -0.008(3) 1. 0 d
O17 O2- 8 d 0.0692(8) 0.6925(6) -0.029(1) 1. 0 d
O18 O2- 8 d 0.3388(8) 0.6873(5) 0.023(1) 1. 0 d
O19 O2- 8 d 0.218(1) 0.6821(4) -0.206(1) 1. 0 d
O20 O2- 8 d 0.209(1) 0.6259(5) 0.022(2) 1. 0 d
O21 O2- 4 c 0.299(1) 0.75 0.647(2) 1. 0 d
O22 O2- 8 d 0.397(1) 0.6854(6) 0.766(2) 1. 0 d
O23 O2- 8 d 0.3998(9) 0.6947(4) 0.488(1) 1. 0 d
O24 O2- 8 d 0.285(1) 0.6272(6) 0.575(2) 1. 0 d
O25 O2- 4 a 0.5 0.5 0.5 1. 0 d
O26 O2- 8 d 0.371(1) 0.4409(5) 0.476(2) 1. 0 d
O27 O2- 8 d 0.6473(9) 0.4396(4) 0.520(2) 1. 0 d
O28 O2- 8 d 0.514(1) 0.3755(5) 0.509(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.830
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001442.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001442.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001442
loop_
_publ_author_name
'Rouillon, T'
'Provost, J'
'Hervieu, M'
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
The solid solution Pb~0.5~Sr~2.5~Y~1-x~Ca~x~Cu~2~O~7-d~:
Superconductivity and structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 375
_journal_page_last 385
_journal_paper_doi 10.1016/0022-4596(90)90335-U
_journal_volume 84
_journal_year 1990
_chemical_formula_structural '(Pb0.5 Sr2.5) Y Cu2 O6.6'
_chemical_formula_sum 'Cu2 O6.6 Pb0.5 Sr2.5 Y'
_chemical_name_systematic
;
Lead strontium yttrium copper oxide (.5/2.5/1/2/6.6)
;
_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 3.8253(3)
_cell_length_b 3.8253(3)
_cell_length_c 11.891(1)
_cell_volume 174.0
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'Cu2 O6.6 Pb.5 Sr2.5 Y'
_cod_database_code 1001442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 1 d 0.5 0.5 0.5 0.5 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 0.5 0 d
Sr2 Sr2+ 2 g 0. 0. 0.2891(8) 1. 0 d
Y1 Y3+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 f 0.5 0.5 0.1391(9) 1. 0 d
O1 O2- 4 i 0. 0.5 0.1235(9) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.308(6) 0.8 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu2+ 2.100
O2- -2.000
|
1001443.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001443
loop_
_publ_author_name
'Cousson, A'
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borate de thorium: ThB~2~O~5~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 10
_journal_page_last 12
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Th (B2 O5)'
_chemical_formula_sum 'B2 O5 Th'
_chemical_name_systematic 'Thorium diborate'
_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 101.5(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.545(3)
_cell_length_b 6.937(2)
_cell_length_c 10.263(3)
_cell_volume 805.4
_refine_ls_R_factor_all 0.07
_cod_database_code 1001443
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
Th1 Th4+ 8 f 0.1820(1) 0.2007(2) 0.3066(1) 1. 0 d
B1 B3+ 8 f 0.0232(24) 0.2677(47) 0.5038(28) 1. 0 d
B2 B3+ 8 f 0.3656(32) 0.1940(55) 0.1295(35) 1. 0 d
O1 O2- 8 f 0.3162(16) 0.0290(38) 0.1924(17) 1. 0 d
O2 O2- 8 f 0.1902(17) 0.1371(36) 0.8376(20) 1. 0 d
O3 O2- 8 f 0.6441(19) 0.2463(35) 0.0343(21) 1. 0 d
O4 O2- 8 f 0.0271(20) 0.1956(35) 0.1288(23) 1. 0 d
O5 O2- 8 f 0.4660(22) 0.1748(35) 0.0895(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
B3+ 3.000
O2- -2.000
|
1001444.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001444
loop_
_publ_author_name
'Forestier, P'
'Goreaud, M'
_publ_section_title
;
Structure cristalline de l'oxyde a valence mixte TeMo~5~O~16~
orthorombique
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 1141
_journal_page_last 1145
_journal_volume 312
_journal_year 1991
_chemical_formula_structural 'Te Mo5 O16'
_chemical_formula_sum 'Mo5 O16 Te'
_chemical_name_systematic 'Tellurium molybdenum oxide (1/5/16)'
_space_group_IT_number 28
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 28
_symmetry_space_group_name_Hall 'P -2a -2a'
_symmetry_space_group_name_H-M 'P m 2 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 20.010(1)
_cell_length_b 4.0650(2)
_cell_length_c 7.2254(4)
_cell_volume 587.7
_refine_ls_R_factor_all 0.036
_cod_database_code 1001444
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,y,z
1/2+x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te4+ 2 c 0.25 0. 0.4240(3) 1. 0 d
Mo1 Mo6+ 4 d 0.08813(6) 0.9032(4) 0.2479(2) 1. 0 d
Mo2 Mo6+ 4 d 0.09074(7) 0.0846(4) 0.7446(2) 1. 0 d
Mo3 Mo6+ 2 c 0.25 0.8950(7) 0.9769(3) 1. 0 d
O1 O2- 4 d 0.0734(5) 0.016(4) 0.001(2) 1. 0 d
O2 O2- 4 d 0.0004(8) 0.988(4) 0.310(1) 1. 0 d
O3 O2- 4 d 0.1234(5) 0.997(5) 0.495(2) 1. 0 d
O4 O2- 4 d 0.1891(5) 0.985(4) 0.201(2) 1. 0 d
O5 O2- 4 d 0.1832(6) 0.985(4) 0.815(2) 1. 0 d
O6 O2- 4 d 0.0920(7) 0.487(3) 0.247(2) 1. 0 d
O7 O2- 4 d 0.0916(6) 0.500(3) 0.747(2) 1. 0 d
O8 O2- 2 c 0.25 0.481(5) 0.986(2) 1. 0 d
O9 O2- 4 d 0.236(1) 0.495(8) 0.430(3) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te4+ 4.000
Mo6+ 5.600
O2- -2.000
|
1001445.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001445
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
$-epsilon-NaMo~2~P~3~O~13~, a new structural form of the Mo(V)
phosphates series AMo~2~^V^P~3~O~13~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 10
_journal_page_last 15
_journal_paper_doi 10.1016/0022-4596(90)90288-9
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Na (Mo2 P3 O13)'
_chemical_formula_sum 'Mo2 Na O13 P3'
_chemical_name_systematic 'Sodium dimolybdo(V)triphosphate - $-epsilon'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 75.08(5)
_cell_angle_beta 85.33(4)
_cell_angle_gamma 79.10(4)
_cell_formula_units_Z 2
_cell_length_a 6.352(3)
_cell_length_b 7.448(5)
_cell_length_c 10.991(6)
_cell_volume 493.1
_refine_ls_R_factor_all 0.033
_cod_database_code 1001445
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 2 i 0.21573(3) 0.21226(2) 0.08508(2) 1. 0 d
Mo2 Mo5+ 2 i 0.24357(3) 0.19432(2) 0.59317(2) 1. 0 d
P1 P5+ 2 i 0.74282(8) 0.19750(8) 0.66237(5) 1. 0 d
P2 P5+ 2 i 0.11903(8) 0.47629(7) 0.30773(5) 1. 0 d
P3 P5+ 2 i 0.73572(8) 0.07237(7) 0.10861(5) 1. 0 d
Na1 Na1+ 2 i 0.6551(5) 0.4024(4) 0.2543(4) 1. 0 d
O1 O2- 2 i 0.2362(4) 0.3698(3) -0.0520(2) 1. 0 d
O2 O2- 2 i 0.5241(3) 0.2008(2) 0.1314(2) 1. 0 d
O3 O2- 2 i 0.2706(3) -0.0145(2) 0.0139(2) 1. 0 d
O4 O2- 2 i 0.2421(3) -0.0047(3) 0.2545(2) 1. 0 d
O5 O2- 2 i -0.0956(3) 0.1978(3) 0.1008(2) 1. 0 d
O6 O2- 2 i 0.1279(3) 0.3923(3) 0.1969(2) 1. 0 d
O7 O2- 2 i 0.3176(4) -0.0254(3) 0.5786(2) 1. 0 d
O8 O2- 2 i -0.0722(3) 0.2142(3) 0.5643(2) 1. 0 d
O9 O2- 2 i 0.2194(3) 0.1049(3) 0.7831(2) 1. 0 d
O10 O2- 2 i 0.5274(3) 0.2743(3) 0.6003(2) 1. 0 d
O11 O2- 2 i 0.2603(3) 0.3473(3) 0.4128(2) 1. 0 d
O12 O2- 2 i 0.1088(3) 0.4585(2) 0.6498(2) 1. 0 d
O13 O2- 2 i 0.2375(3) 0.6553(2) 0.2558(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001446.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-12-27 17:16:02 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001446
loop_
_publ_author_name
'Costentin, G.'
'Borel, M. M.'
'Grandin, A.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title
;
\z-NaMo~2~P~3~O~13~, a second form of pentavalent molybdenum sodium
phosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 31
_journal_page_last 38
_journal_paper_doi 10.1016/0022-4596(90)90291-5
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Na (Mo2 P3 O13)'
_chemical_formula_sum 'Mo2 Na O13 P3'
_chemical_name_systematic 'Sodium dimolybdo(V)triphosphate - \z'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 126.139(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.3682(5)
_cell_length_b 22.2546(11)
_cell_length_c 8.6172(8)
_cell_volume 986.3
_refine_ls_R_factor_all 0.062
_cod_database_code 1001446
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 0.2559(1) 0.20833(4) 0.04173(9) 1. 0 d
Mo2 Mo5+ 4 e 0.5520(1) 0.43650(4) 0.2793(1) 1. 0 d
P1 P5+ 4 e 0.6439(4) 0.2964(1) 0.4170(3) 1. 0 d
P2 P5+ 4 e 0.5319(4) 0.5827(1) 0.1516(3) 1. 0 d
P3 P5+ 4 e 0.0208(4) 0.5995(1) 0.7976(3) 1. 0 d
Na1 Na1+ 4 e 0.9661(9) 0.1306(3) 0.3016(7) 1. 0 d
O1 O2- 4 e 0.189(2) 0.2764(4) -0.057(1) 1. 0 d
O2 O2- 4 e 0.578(1) 0.1876(4) 0.0600(9) 1. 0 d
O3 O2- 4 e -0.060(1) 0.2076(5) 0.046(1) 1. 0 d
O4 O2- 4 e 0.059(1) 0.1608(4) 0.7953(9) 1. 0 d
O5 O2- 4 e 0.510(1) 0.2376(3) 0.314(1) 1. 0 d
O6 O2- 4 e 0.309(1) 0.1243(4) 0.180(1) 1. 0 d
O7 O2- 4 e 0.716(2) 0.4408(5) 0.519(1) 1. 0 d
O8 O2- 4 e 0.482(1) 0.5225(4) 0.209(1) 1. 0 d
O9 O2- 4 e 0.553(1) 0.3475(3) 0.2691(9) 1. 0 d
O10 O2- 4 e 0.186(1) 0.4327(4) 0.200(1) 1. 0 d
O11 O2- 4 e 0.868(1) 0.4418(4) 0.2770(9) 1. 0 d
O12 O2- 4 e 0.366(1) 0.4229(4) -0.0332(8) 1. 0 d
O13 O2- 4 e 0.247(1) 0.6130(4) 0.0188(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001447.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001447
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A niobium phosphate bronze closely related to the tungsten phosphate
bronzes family: Na~4~Nb~8~P~6~O~35~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 75
_journal_page_last 82
_journal_paper_doi 10.1016/0022-4596(90)90295-9
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Na4 Nb8 (P6 O35)'
_chemical_formula_sum 'Na4 Nb8 O35 P6'
_chemical_name_systematic 'Tetrasodium niobium phosphate (4/8/6)'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.4992(7)
_cell_length_b 15.3390(8)
_cell_length_c 10.5913(9)
_cell_volume 1380.8
_refine_ls_R_factor_all 0.036
_cod_database_code 1001447
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb4+ 8 i 0.09915(9) 0.10776(5) 0.18127(7) 1. 0 d
Nb2 Nb4+ 4 h 0.0776(1) 0.42436(8) 0.5 1. 0 d
Nb3 Nb4+ 8 i -0.0016(3) 0.4877(1) 0.1735(1) 0.5 0 d
P1 P5+ 4 h 0.1972(4) 0.0928(2) 0.5 1. 0 d
P2 P5+ 8 i 0.2122(3) 0.3218(2) 0.2336(2) 1. 0 d
Na1 Na1+ 4 h 0.4102(8) 0.2916(4) 0.5 1. 0 d
Na2 Na1+ 4 g 0.441(1) 0.2103(6) 0. 1. 0 d
O1 O2- 4 g 0.075(1) 0.1178(5) 0. 1. 0 d
O2 O2- 8 i 0.1074(7) 0.1223(4) 0.3809(5) 1. 0 d
O3 O2- 8 i 0.200(1) 0.2237(7) 0.184(1) 0.5 0 d
O4 O2- 8 i 0.133(1) 0.2460(8) 0.177(1) 0.5 0 d
O5 O2- 8 i 0.391(1) 0.3158(7) 0.209(1) 0.5 0 d
O6 O2- 8 i 0.372(1) 0.3510(8) 0.207(1) 0.5 0 d
O7 O2- 8 i 0.285(1) 0.0484(7) 0.176(1) 0.5 0 d
O8 O2- 8 i 0.316(1) 0.0890(7) 0.179(1) 0.5 0 d
O9 O2- 8 i 0.036(1) -0.0073(8) 0.1976(9) 0.5 0 d
O10 O2- 4 f 0. 0.5 0.3571(8) 1. 0 d
O11 O2- 4 h 0.364(1) 0.1384(6) 0.5 1. 0 d
O12 O2- 8 i 0.1761(7) 0.3292(4) 0.3744(6) 1. 0 d
O13 O2- 4 h 0.221(1) -0.0066(6) 0.5 1. 0 d
O14 O2- 2 c 0. 0.5 0. 1. 0 d
O15 O2- 8 i 0.087(2) 0.3736(8) 0.163(1) 0.5 0 d
O16 O2- 8 i 0.141(1) 0.4025(7) 0.162(1) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.500
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001448.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001448
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A molybdenum V diphosphate, BaMo~2~P~4~O~16~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 83
_journal_page_last 87
_journal_paper_doi 10.1016/0022-4596(90)90296-A
_journal_volume 89
_journal_year 1990
_chemical_formula_structural 'Ba (Mo2 P4 O16)'
_chemical_formula_sum 'Ba Mo2 O16 P4'
_chemical_name_systematic 'Barium dimolybdo(V)tetraphosphate'
_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 123.92(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.4394(4)
_cell_length_b 12.378(1)
_cell_length_c 9.1613(7)
_cell_volume 605.9
_refine_ls_R_factor_all 0.031
_cod_database_code 1001448
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+ 2 c 0. 0. 0.5 1. 0 d
Mo1 Mo5+ 4 e 0.45795(9) 0.18924(5) 0.16072(6) 1. 0 d
P1 P5+ 4 e 0.8753(3) 0.3066(2) 0.5674(2) 1. 0 d
P2 P5+ 4 e 0.6571(3) 0.4437(2) 0.2509(2) 1. 0 d
O1 O2- 4 e 0.3140(8) 0.1557(5) -0.0495(6) 1. 0 d
O2 O2- 4 e 0.8063(7) 0.1706(4) 0.1980(5) 1. 0 d
O3 O2- 4 e 0.4659(8) 0.3520(4) 0.1501(6) 1. 0 d
O4 O2- 4 e 0.1551(7) 0.2127(4) 0.1684(6) 1. 0 d
O5 O2- 4 e 0.5054(8) 0.0380(4) 0.2584(6) 1. 0 d
O6 O2- 4 e 0.7234(8) 0.2161(4) 0.4423(6) 1. 0 d
O7 O2- 4 e 0.8196(8) 0.4130(4) 0.4542(6) 1. 0 d
O8 O2- 4 e 0.8224(8) 0.4695(5) 0.1927(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001449.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001449
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
The niobium phosphate bronze K~5-x~Nb~8~P~5~O~34~, a new tunnel
structure, first member of the series (K~3~Nb~6~P~4~O~26~)~n~ .
KNb~2~PO~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 360
_journal_page_last 365
_journal_paper_doi 10.1016/0022-4596(90)90038-Y
_journal_volume 87
_journal_year 1990
_chemical_formula_structural 'K4 Nb8 (P5 O34)'
_chemical_formula_sum 'K4 Nb8 O34 P5'
_chemical_name_systematic 'Tetrapotassium octaniobium pentaphosphate'
_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 125.05(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.904(6)
_cell_length_b 6.453(3)
_cell_length_c 20.64(1)
_cell_volume 1516.0
_refine_ls_R_factor_all 0.029
_cod_database_code 1001449
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 0.16613(2) 0.98280(4) 0.05406(1) 1. 0 d
Nb2 Nb5+ 4 g 0.24102(2) 0.99468(4) 0.26477(1) 1. 0 d
Nb3 Nb5+ 4 g 0.53830(2) 0.77407(4) 0.35353(1) 1. 0 d
Nb4 Nb5+ 4 g 0.74862(2) 0.77185(4) 0.56941(1) 1. 0 d
P1 P5+ 2 e 0. 0.1529(2) 0.25 1. 0 d
P2 P5+ 4 g 0.22103(5) 0.4980(1) 0.05104(3) 1. 0 d
P3 P5+ 4 g 0.30488(5) 0.4971(1) 0.31915(3) 1. 0 d
K1 K1+ 2 f 0.5 0.2743(2) 0.25 1. 0 d
K2 K1+ 4 g 0.4396(2) 0.7474(5) 0.5162(2) 0.5 0 d
K3 K1+ 4 g 0.0092(3) 0.6430(7) 0.1360(3) 0.45 0 d
K4 K1+ 4 g 0.0444(3) 0.504(1) 0.1279(2) 0.32 0 d
K5 K1+ 4 g 0.0571(8) 0.6856(9) 0.3357(5) 0.23 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 g 0.1895(2) -0.0175(4) 0.1619(1) 1. 0 d
O3 O2- 4 g 0.3447(2) -0.0349(4) 0.1235(1) 1. 0 d
O4 O2- 4 g 0.1734(2) -0.0525(4) -0.0330(1) 1. 0 d
O5 O2- 4 g 0.1732(2) 0.2900(3) 0.0573(1) 1. 0 d
O6 O2- 4 g 0.1544(2) 0.6721(3) 0.0618(1) 1. 0 d
O7 O2- 4 g 0.4083(2) -0.0397(4) 0.3165(1) 1. 0 d
O8 O2- 4 g 0.2768(2) 0.0353(4) 0.3778(1) 1. 0 d
O9 O2- 4 g 0.0728(2) 0.0114(4) 0.2331(1) 1. 0 d
O10 O2- 4 g 0.2509(2) 0.3056(3) 0.2636(1) 1. 0 d
O11 O2- 4 g 0.2255(2) 0.6871(3) 0.2733(1) 1. 0 d
O12 O2- 4 g 0.6055(2) 0.7849(4) 0.4697(1) 1. 0 d
O13 O2- 4 g 0.4290(2) 0.5329(4) 0.3404(1) 1. 0 d
O14 O2- 4 g 0.6475(2) 0.5147(4) 0.3830(1) 1. 0 d
O15 O2- 2 f 0.5 0.7214(6) 0.25 1. 0 d
O16 O2- 4 g 0.6910(2) 0.5382(4) 0.6059(1) 1. 0 d
O17 O2- 4 g 0.8020(2) 0.5173(4) 0.5308(1) 1. 0 d
O18 O2- 4 g 0.9181(2) 0.7127(4) 0.6770(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.880
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001450.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001450
loop_
_publ_author_name
'Borel, M M'
'Grandin, A'
'Costentin, G'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new series of bronzes and bronzoids with KNb~3~P~3~O~15~ structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1155
_journal_page_last 1160
_journal_paper_doi 10.1016/0025-5408(90)90145-R
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Cs Nb3 (P3 O15)'
_chemical_formula_sum 'Cs Nb3 O15 P3'
_chemical_name_systematic 'Caesium niobium phosphate (1/3/3)'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.4454(10)
_cell_length_b 14.8114(11)
_cell_length_c 6.4422(7)
_cell_volume 1282.9
_refine_ls_R_factor_all 0.031
_cod_database_code 1001450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.43669(3) 0.38799(3) 0. 1. 0 d
Nb2 Nb5+ 4 g 0.68810(3) 0.27310(3) 0. 1. 0 d
Nb3 Nb5+ 4 g 0.35859(3) 0.97779(3) 0. 1. 0 d
P1 P5+ 4 g 0.27058(9) 0.20482(8) 0. 1. 0 d
P2 P5+ 4 g 0.37103(9) 0.38224(8) 0.5 1. 0 d
P3 P5+ 4 g 0.20990(9) 0.50762(8) 0. 1. 0 d
Cs1 Cs1+ 4 g 0.00896(4) 0.32911(4) 0. 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 g 0.3010(3) 0.4477(3) 0. 1. 0 d
O3 O2- 4 g 0.3588(4) 0.2699(3) 0. 1. 0 d
O4 O2- 4 g 0.5626(3) 0.3226(3) 0. 1. 0 d
O5 O2- 8 h 0.4383(2) 0.3879(2) 0.3086(4) 1. 0 d
O6 O2- 4 g 0.7644(4) 0.3921(3) 0. 1. 0 d
O7 O2- 4 g 0.6337(3) 0.1503(3) 0. 1. 0 d
O8 O2- 4 g 0.8242(3) 0.2121(3) 0. 1. 0 d
O9 O2- 8 h 0.7026(2) 0.2782(2) 0.3099(4) 1. 0 d
O10 O2- 4 g 0.2947(3) 0.4571(3) 0.5 1. 0 d
O11 O2- 4 g 0.3130(3) 0.1096(3) 0. 1. 0 d
O12 O2- 8 h 0.1439(2) 0.4859(2) 0.1876(4) 1. 0 d
O13 O2- 2 d 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.670
P5+ 5.000
Cs1+ 1.000
O2- -2.000
|
1001451.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001451
loop_
_publ_author_name
'Riou, D'
'Nguyen, N'
'Benloucif, R'
'Raveau, B'
_publ_section_title
;
LiFeP~2~O~7~: Structure and magnetic properties
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1363
_journal_page_last 1369
_journal_paper_doi 10.1016/0025-5408(90)90218-Q
_journal_volume 25
_journal_year 1990
_chemical_formula_structural 'Li Fe (P2 O7)'
_chemical_formula_sum 'Fe Li O7 P2'
_chemical_name_systematic 'Lithium iron(III) diphosphate'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 109.387(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.8229(2)
_cell_length_b 8.0813(5)
_cell_length_c 6.9419(6)
_cell_volume 255.2
_refine_ls_R_factor_all 0.028
_cod_database_code 1001451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0.803(2) 0.384(1) 0.819(1) 1. 0 d
Fe1 Fe3+ 2 a 0.21948(7) 0.25 0.23398(5) 1. 0 d
P1 P5+ 2 a 0.7939(1) 0.47040(9) 0.41633(9) 1. 0 d
P2 P5+ 2 a 0.6008(1) 0.07093(9) 0.98019(9) 1. 0 d
O1 O2- 2 a 0.4029(4) 0.0722(3) 0.1099(3) 1. 0 d
O2 O2- 2 a 0.8141(4) 0.2156(2) 0.0198(3) 1. 0 d
O3 O2- 2 a 0.1318(4) 0.0616(3) 0.3813(3) 1. 0 d
O4 O2- 2 a 0.0619(4) 0.4302(3) 0.3611(3) 1. 0 d
O5 O2- 2 a 0.2481(4) 0.4056(2) 0.0103(3) 1. 0 d
O6 O2- 2 a 0.3985(4) 0.1016(3) 0.7475(3) 1. 0 d
O7 O2- 2 a 0.6082(4) 0.3197(3) 0.4183(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
|
1001452.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001452
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8128(1)
_cell_length_b 3.8806(2)
_cell_length_c 11.6303(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.071
_cod_database_code 1001452
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 1.7(4) 0. 0. 1.3(4) 0. 2.4(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1826(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3542(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3773(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3769(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.322
O2- -2.000
|
1001453.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001453
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8124(2)
_cell_length_b 3.8807(2)
_cell_length_c 11.6303(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.074
_cod_database_code 1001453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 1.6(3) 0. 0. 1.5(3) 0. 3.1(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1830(3) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3543(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.1592(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3764(3) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(4) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.332
O2- -2.000
|
1001454.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001454
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8131(1)
_cell_length_b 3.8806(2)
_cell_length_c 11.6329(5)
_cell_volume 172.1
_refine_ls_R_factor_all 0.08
_cod_database_code 1001454
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 1.4(4) 0. 0. 1.0(4) 0. 2.1(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1827(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3547(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(5) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3771(5) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.331
O2- -2.000
|
1001455.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001455
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8141(1)
_cell_length_b 3.8812(2)
_cell_length_c 11.6395(5)
_cell_volume 172.3
_refine_ls_R_factor_all 0.08
_cod_database_code 1001455
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 2.0(4) 0. 0. 0.9(4) 0. 2.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1827(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3545(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3775(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3770(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.331
O2- -2.000
|
1001456.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001456
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8164(2)
_cell_length_b 3.8824(2)
_cell_length_c 11.6546(5)
_cell_volume 172.7
_refine_ls_R_factor_all 0.069
_cod_database_code 1001456
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 2.5(3) 0. 0. 1.5(3) 0. 3.9(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3547(2) 1. 0 d
O1 O2- 2 q 0. 0. 0.1587(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3768(3) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3776(3) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.321
O2- -2.000
|
1001457.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001457
loop_
_publ_author_name
'Capponi, J J'
'Chaillout, C'
'Hewat, A W'
'Lejay, P'
'Marezio, M'
'Nguyen, N'
'Raveau, B'
'Soubeyroux, J L'
'Tholence, J L'
'Tournier, R'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 1301
_journal_page_last 1307
_journal_paper_doi 10.1209/0295-5075/3/12/009
_journal_volume 3
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8206(1)
_cell_length_b 3.8851(1)
_cell_length_c 11.6757(4)
_cell_volume 173.3
_refine_ls_R_factor_all 0.071
_cod_database_code 1001457
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
O4 3.2(5) 0. 0. 0.6(4) 0. 3.5(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(4) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3549(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1581(4) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(5) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.333
O2- -2.000
|
1001458.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001458
loop_
_publ_author_name
'Rouillon, T.'
'Groult, D.'
'Hervieu, M.'
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
Pb~2~Sr~2~LnCeCu~3~O~10+\d~, a new member of the layered cuprates
family, built up from double fluorite-type layers
;
_journal_coden_ASTM PHYCE6
_journal_issue 1-2
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 107
_journal_page_last 111
_journal_paper_doi 10.1016/0921-4534(90)90493-X
_journal_volume 167
_journal_year 1990
_chemical_formula_structural 'Pb2 Sr2 (Nd Ce) Cu3 O10.2'
_chemical_formula_sum 'Ce Cu3 Nd O10.2 Pb2 Sr2'
_chemical_name_systematic
;
Lead strontium neodymium cerium copper oxide (2/2/1/1/3/10.2)
;
_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 5.442(4)
_cell_length_b 5.462(4)
_cell_length_c 36.90(2)
_cell_volume 1096.8
_refine_ls_R_factor_all 0.052
_cod_database_code 1001458
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
Pb1 Pb2+ 8 i 0. 0. 0.0478(5) 1. 0 d
Sr1 Sr2+ 8 i 0. 0. 0.382(1) 1. 0 d
Nd1 Nd3+ 8 i 0. 0. 0.2831(8) 0.5 0 d
Ce1 Ce3+ 8 i 0. 0. 0.2831(8) 0.5 0 d
Cu1 Cu2+ 4 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 8 i 0. 0. 0.164(2) 1. 0 d
O1 O2- 4 a 0. 0. 0. 0.2 0 d
O2 O2- 8 i 0. 0. 0.449(4) 1. 0 d
O3 O2- 8 i 0. 0. 0.1033(3) 1. 0 d
O4 O2- 16 j 0.75 0.25 0.323(2) 1. 0 d
O5 O2- 8 f 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.133
O2- -2.000
|
1001459.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001459
loop_
_publ_author_name
'Caignaert, V'
'Retoux, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction study of the layered cuprate Sr~2-x~Nd~1+x~Cu~2~O~6-
y~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 483
_journal_page_last 490
_journal_paper_doi 10.1016/0921-4534(90)90663-Y
_journal_volume 167
_journal_year 1990
_chemical_formula_structural 'Sr2 Nd Cu2 O5.76'
_chemical_formula_sum 'Cu2 Nd O5.76 Sr2'
_chemical_name_systematic
;
Strontium neodymium copper oxide (2/1/2/5.8)
;
_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 3.7701(1)
_cell_length_b 11.4381(5)
_cell_length_c 20.0938(9)
_cell_volume 866.5
_refine_ls_R_factor_all 0.048
_cod_database_code 1001459
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 2 a 0. 0. 0. 1. 0 d
Sr1 Sr2+ 4 g 0. 0.3018(5) 0. 0.63(15) 0 d
Nd2 Nd3+ 4 g 0. 0.3018(5) 0. 0.37(15) 0 d
Sr2 Sr2+ 4 i 0. 0. 0.1954(3) 0.37(15) 0 d
Nd3 Nd3+ 4 i 0. 0. 0.1954(3) 0.63(15) 0 d
Sr3 Sr2+ 8 l 0. 0.3248(4) 0.1770(2) 1. 0 d
Cu1 Cu2+ 4 i 0. 0. 0.5879(3) 1. 0 d
Cu2 Cu2+ 8 l 0. 0.3517(3) 0.6005(2) 1. 0 d
O1 O2- 8 l 0. 0.1601(5) 0.4156(3) 1. 0 d
O2 O2- 8 l 0. 0.1362(4) 0.0969(3) 1. 0 d
O3 O2- 4 j 0.5 0. 0.4227(17) 0.29(3) 0 d
O4 O2- 4 i 0. 0. 0.6860(4) 1. 0 d
O5 O2- 8 l 0. 0.3485(5) 0.7008(2) 1. 0 d
O6 O2- 4 h 0. 0.3690(6) 0.5 1. 0 d
O7 O2- 4 f 0.284(5) 0. 0.5 0.35(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.260
O2- -2.000
|
1001460.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001460
loop_
_publ_author_name
'Licheron, M'
'Gervais, F'
'Coutures, J'
'Choisnet, J'
_publ_section_title
;
"Ba~2~BiO~4~" surprisingly found as a cubic double perovskite
Ba~2~(Ba~2/3~Bi~1/3~)BiO~6-d~
;
_journal_coden_ASTM SSCOA4
_journal_issue 9
_journal_name_full 'Solid State Communications'
_journal_page_first 759
_journal_page_last 763
_journal_paper_doi 10.1016/0038-1098(90)90241-3
_journal_volume 75
_journal_year 1990
_chemical_formula_structural 'Ba2 (Ba0.667 Bi0.333) Bi O5.67'
_chemical_formula_sum 'Ba2.667 Bi1.333 O5.67'
_chemical_name_systematic
;
Barium bismuth bismuth(V) oxide (2.67/0.33/1/5.67)
;
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.7670(1)
_cell_length_b 8.7670(1)
_cell_length_c 8.7670(1)
_cell_volume 673.8
_refine_ls_R_factor_all 0.016
_cod_database_code 1001460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 c 0.25 0.25 0.25 1. 0 d
Ba2 Ba2+ 4 b 0.5 0.5 0.5 0.6667 0 d
Bi1 Bi3+ 4 b 0.5 0.5 0.5 0.3333 0 d
Bi2 Bi5+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 24 e 0.215(1) 0. 0. 0.945 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
Bi5+ 5.000
O2- -2.000
|
1001461.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001461.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001461
loop_
_publ_author_name
'Borel, M M'
'Benabbas, A'
'Rebbah, H'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A large family of niobium phosphate bronzes and bronzoids with
KNb~3~P~3~O~15~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 525
_journal_page_last 535
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Rb Nb3 O3 (P O4)3'
_chemical_formula_sum 'Nb3 O15 P3 Rb'
_chemical_name_systematic 'Rubidium niobium oxide phosphate (1/3/3/3)'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.352(1)
_cell_length_b 14.760(1)
_cell_length_c 6.457(7)
_cell_volume 1272.5
_refine_ls_R_factor_all 0.038
_cod_database_code 1001461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.4372(1) 0.3877(1) 0. 1. 0 d
Nb2 Nb5+ 4 g 0.6906(1) 0.2751(1) 0. 1. 0 d
Nb3 Nb5+ 4 g 0.3585(1) -0.0243(1) 0. 1. 0 d
Rb1 Rb1+ 8 h 0.0098(3) 0.3270(2) 0.044(1) 0.5 0 d
P1 P5+ 4 g 0.2718(4) 0.2044(4) 0. 1. 0 d
P2 P5+ 4 g 0.3736(3) 0.3802(4) 0.5 1. 0 d
P3 P5+ 4 g 0.2073(4) 0.5049(4) 0. 1. 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 4 g 0.301(1) 0.448(1) 0. 1. 0 d
O3 O2- 4 g 0.360(1) 0.267(1) 0. 1. 0 d
O4 O2- 4 g 0.564(1) 0.324(1) 0. 1. 0 d
O5 O2- 8 h 0.4415(7) 0.3872(6) 0.307(1) 1. 0 d
O6 O2- 4 g 0.768(1) 0.3944(9) 0. 1. 0 d
O7 O2- 4 g 0.634(1) 0.1511(9) 0. 1. 0 d
O8 O2- 4 g 0.829(1) 0.2148(8) 0. 1. 0 d
O9 O2- 8 h 0.7039(7) 0.2792(6) 0.313(2) 1. 0 d
O10 O2- 4 g 0.296(1) 0.4549(8) 0.5 1. 0 d
O11 O2- 4 g 0.311(1) 0.1065(9) 0. 1. 0 d
O12 O2- 8 h 0.1409(7) 0.4819(6) 0.190(1) 1. 0 d
O13 O2- 2 d 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.667
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001462.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001462.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001462
loop_
_publ_author_name
'Salem, Y'
'Linares, C'
'Jacquier, B'
'Saine, M C'
'Gasperin, M'
'Lejus, A M'
'Vivien, D'
_publ_section_title
;
The sites of Gd^3+^ in the luminescent matrix La~1-
x~Gd~x~MgAl~11~O~19~: single crystal structure determination and site-
selective excitation of Gd^3+^
;
_journal_coden_ASTM JCPSA6
_journal_issue 10
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 7076
_journal_page_last 7084
_journal_paper_doi 10.1063/1.459430
_journal_volume 93
_journal_year 1990
_chemical_formula_structural 'La.43 Gd.46 Mg.635 Al11 O18.46'
_chemical_formula_sum 'Al11 Gd0.46 La0.43 Mg0.635 O18.46'
_chemical_name_systematic
;
Lanthanum gadolinium magnesium aluminium oxide (.4/.5/.6/11/18.5)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.565(3)
_cell_length_b 5.565(3)
_cell_length_c 21.89(5)
_cell_volume 587.1
_refine_ls_R_factor_all 0.079
_cod_original_formula_sum 'Al11 Gd.46 La.43 Mg.635 O18.46'
_cod_database_code 1001462
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 d 0.6667 0.3333 0.25 0.43 0 d
Gd1 Gd3+ 12 j 0.6727(5) 0.3755(3) 0.25 0.077 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.917 0 d
Mg1 Mg2+ 2 a 0. 0. 0. 0.053 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.0273(1) 0.917 0 d
Mg2 Mg2+ 4 f 0.3333 0.6667 0.0273(1) 0.053 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.1901(1) 0.917 0 d
Mg3 Mg2+ 4 f 0.3333 0.6667 0.1901(1) 0.053 0 d
Al4 Al3+ 12 k 0.8322(1) 0.6644(2) 0.1085(1) 0.917 0 d
Mg4 Mg2+ 12 k 0.8322(1) 0.6644(2) 0.1085(1) 0.053 0 d
Al5 Al3+ 4 e 0. 0. 0.2419(1) 0.458 0 d
Mg5 Mg2+ 4 e 0. 0. 0.2419(1) 0.026 0 d
O1 O2- 12 j 0.1994(8) 0.3632(6) 0.25 0.47 0 d
O2 O2- 12 k 0.1532(2) 0.3064(4) 0.0533(1) 1. 0 d
O3 O2- 12 k 0.5053(2) 0.0106(4) 0.1515(1) 0.94 0 d
O4 O2- 4 e 0. 0. 0.1511(2) 1. 0 d
O5 O2- 4 f 0.6667 0.3333 0.0578(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Gd3+ 3.000
Al3+ 3.000
Mg2+ 2.000
O2- -2.000
|
1001463.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-01 19:50:41 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001463
loop_
_publ_author_name
'Costentin, G.'
'Borel, M. M.'
'Grandin, A.'
'Leclaire, A.'
'Raveau, B.'
_publ_section_title 'Stucture of \b-TlMo~2~P~3~O~13~'
_journal_coden_ASTM ACSCEE
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1136
_journal_page_last 1138
_journal_paper_doi 10.1107/s0108270190013282
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Tl ((Mo2 P O6) (P2 O7))'
_chemical_formula_sum 'Mo2 O13 P3 Tl'
_chemical_name_systematic
;
Thallium dimolybdo(V)phosphatediphosphate - \b
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 107.099(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.7536(3)
_cell_length_b 19.0640(16)
_cell_length_c 6.3945(7)
_cell_volume 1136.5
_refine_ls_R_factor_all 0.047
_cod_database_code 1001463
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 0.0643(2) 0.16279(9) 0.3898(3) 1. 0 d
Mo2 Mo5+ 4 e 0.6174(2) 0.37407(9) 0.1872(3) 1. 0 d
P1 P5+ 4 e 0.2939(6) 0.5896(3) 0.2658(9) 1. 0 d
P2 P5+ 4 e 0.3050(5) 0.4652(3) 0.0077(8) 1. 0 d
P3 P5+ 4 e -0.0344(5) 0.3246(3) 0.3445(8) 1. 0 d
Tl1 Tl1+ 4 e 0.0278(4) 0.0001(2) -0.0143(7) 0.5 0 d
Tl2 Tl1+ 4 e 0.3576(2) 0.1590(1) 0.0415(4) 0.5 0 d
O1 O2- 4 e 0.215(1) 0.2098(7) 0.456(2) 1. 0 d
O2 O2- 4 e 0.061(1) 0.1546(8) 0.075(2) 1. 0 d
O3 O2- 4 e 0.051(1) 0.1520(7) 0.695(2) 1. 0 d
O4 O2- 4 e 0.154(1) 0.0641(1) 0.428(2) 1. 0 d
O5 O2- 4 e -0.069(1) 0.2467(7) 0.328(2) 1. 0 d
O6 O2- 4 e -0.136(1) 0.1071(7) 0.284(2) 1. 0 d
O7 O2- 4 e 0.572(1) 0.2900(7) 0.187(2) 1. 0 d
O8 O2- 4 e 0.626(1) 0.3720(8) 0.870(2) 1. 0 d
O9 O2- 4 e 0.621(1) 0.3997(7) 0.493(2) 1. 0 d
O10 O2- 4 e 0.830(1) 0.3674(8) 0.290(2) 1. 0 d
O11 O2- 4 e 0.411(1) 0.4066(7) 0.078(2) 1. 0 d
O12 O2- 4 e 0.666(1) 0.4840(7) 0.150(2) 1. 0 d
O13 O2- 4 e 0.306(1) 0.5068(7) 0.226(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Tl1+ 1.000
O2- -2.000
|
1001464.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001464
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
KVPO~5~, an intersecting tunnel structure closely related to the
hexagonal tungsten bronze
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1138
_journal_page_last 1141
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'K V O (P O4)'
_chemical_formula_sum 'K O5 P V'
_chemical_name_systematic 'Potassium vanadium(IV) oxide phosphate'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2ac -2n'
_symmetry_space_group_name_H-M 'P n 21 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.7640(8)
_cell_length_b 10.5153(9)
_cell_length_c 6.3648(4)
_cell_volume 854.3
_refine_ls_R_factor_all 0.028
_cod_database_code 1001464
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 a 0.12417(5) 0.25 -0.0038(1) 1. 0 d
V2 V4+ 4 a 0.24842(7) 0.49719(9) 0.2750(1) 1. 0 d
P1 P5+ 4 a 0.18046(9) 0.2337(1) 0.4976(2) 1. 0 d
P2 P5+ 4 a -0.0028(1) 0.4879(1) 0.1681(2) 1. 0 d
K1 K1+ 4 a 0.3806(1) 0.4332(1) 0.7812(2) 1. 0 d
K2 K1+ 4 a 0.3971(1) 0.1794(2) 0.2057(2) 1. 0 d
O1 O2- 4 a 0.1119(3) 0.2051(3) 0.3054(5) 1. 0 d
O2 O2- 4 a 0.1104(3) 0.2622(4) 0.6866(5) 1. 0 d
O3 O2- 4 a 0.0092(3) 0.3683(3) 0.0278(6) 1. 0 d
O4 O2- 4 a 0.0182(3) 0.1021(4) -0.0232(6) 1. 0 d
O5 O2- 4 a 0.2272(3) 0.1032(4) -0.0395(6) 1. 0 d
O6 O2- 4 a 0.2202(3) 0.3538(4) 0.0334(6) 1. 0 d
O7 O2- 4 a 0.3991(3) 0.4666(3) 0.1950(5) 1. 0 d
O8 O2- 4 a 0.2474(3) 0.6177(3) 0.0373(5) 1. 0 d
O9 O2- 4 a 0.0931(3) 0.5047(4) 0.3109(5) 1. 0 d
O10 O2- 4 a 0.2557(3) 0.3449(3) 0.4521(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001465.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001465
loop_
_publ_author_name
'Riou, D'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of a cobalt magnesium diphosphate: (Mg~x~Co~1-x~)~2~P~2~O~7~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1583
_journal_page_last 1585
_journal_volume 47
_journal_year 1991
_chemical_formula_structural '(Mg0.54 Co0.46)2 (P2 O7)'
_chemical_formula_sum 'Co0.92 Mg1.08 O7 P2'
_chemical_name_systematic 'Magnesium cobalt diphosphate (1.1/0.9/1)'
_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 113.74(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.977(1)
_cell_length_b 8.330(2)
_cell_length_c 9.032(9)
_cell_volume 480.5
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'Co.92 Mg1.08 O7 P2'
_cod_database_code 1001465
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
Mg1 0.0066(2) -0.0008(2) 0.0027(1) 0.0065(2) -0.0008(3) 0.0071(2)
Co1 0.0066(2) -0.0008(2) 0.0027(1) 0.0065(2) -0.0008(3) 0.0071(2)
Mg2 0.0083(2) .0000(2) 0.0051(1) 0.0063(2) .0000(2) 0.0100(2)
Co2 0.0083(2) .0000(2) 0.0051(1) 0.0063(2) .0000(2) 0.0100(2)
P1 0.0043(2) 0.0003(2) 0.0015(2) 0.0049(3) 0.0007(3) 0.0034(2)
P2 0.0048(2) -0.0008(2) 0.0028(2) 0.0051(3) -0.0015(3) 0.0053(2)
O1 0.0049(8) 0.0001(8) -0.0017(8) 0.014(1) -0.0010(9) 0.0087(9)
O2 0.0082(3) -0.0009(7) 0.0018(6) 0.0068(9) 0.0028(7) 0.0066(7)
O3 0.0078(6) -0.0008(7) 0.0060(5) 0.0070(8) -0.0006(7) 0.0076(6)
O4 0.0061(7) 0.0014(7) 0.0018(5) 0.0079(9) -0.0024(7) 0.0052(7)
O5 0.0097(8) -0.0002(7) 0.0016(6) 0.0048(8) -0.0005(7) 0.0053(7)
O6 0.0160(8) -0.0040(7) 0.0143(6) 0.0065(9) -0.0012(8) 0.0214(9)
O7 0.0051(6) 0.0006(7) 0.0026(5) 0.0070(9) -0.0001(7) 0.0073(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.54 0 d
Co1 Co2+ 4 e 0.7329(1) 0.07039(8) 0.1097(1) 0.46 0 d
Mg2 Mg2+ 4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.54 0 d
Co2 Co2+ 4 e 0.7989(1) 0.44150(9) 0.17327(8) 0.46 0 d
P1 P5+ 4 e 0.0311(1) 0.2268(1) 0.46732(9) 1. 0 d
P2 P5+ 4 e 0.4423(1) 0.2672(1) 0.2599(1) 1. 0 d
O1 O2- 4 e 0.2495(4) 0.3273(3) 0.1008(3) 1. 0 d
O2 O2- 4 e 0.0511(4) 0.3880(3) 0.3962(3) 1. 0 d
O3 O2- 4 e 0.8765(3) 0.2642(3) 0.0477(3) 1. 0 d
O4 O2- 4 e -0.0168(4) 0.0906(3) 0.3454(3) 1. 0 d
O5 O2- 4 e 0.4770(4) 0.4027(3) 0.3822(3) 1. 0 d
O6 O2- 4 e 0.3898(4) 0.1100(3) 0.3139(3) 1. 0 d
O7 O2- 4 e 0.6199(3) 0.2589(3) 0.2029(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1001466.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001466
loop_
_publ_author_name
'Riou, D'
'Raveau, B'
_publ_section_title 'Structure of SrCoP~2~O~7~'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1708
_journal_page_last 1709
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Sr Co (P2 O7)'
_chemical_formula_sum 'Co O7 P2 Sr'
_chemical_name_systematic 'Strontium cobalt 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 90.133(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3165(4)
_cell_length_b 8.2574(5)
_cell_length_c 12.6755(7)
_cell_volume 556.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1001466
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sr1 0.0060(2) 0.0002(3) 0.0001(2) 0.0085(2) 0.0012(3) 0.0072(2)
Co1 0.0084(4) -0.0001(4) -0.0010(3) 0.0065(4) -0.0006(4) 0.0062(4)
P1 0.0050(7) 0.0003(7) 0.0004(6) 0.0054(7) 0.0008(7) 0.0048(7)
P2 0.0057(7) -0.0005(6) 0.0015(6) 0.0054(7) .0000(6) 0.0025(7)
O1 0.014(2) -0.001(2) 0.002(2) 0.004(2) .000(2) 0.012(2)
O2 0.007(2) .000(2) -0.003(2) 0.013(2) 0.001(2) 0.007(2)
O3 0.007(2) -0.003(2) 0.001(2) 0.006(2) 0.001(2) 0.003(2)
O4 0.011(3) -0.005(2) -0.001(2) 0.010(2) -0.006(2) 0.007(2)
O5 0.009(2) -0.001(2) -0.005(2) 0.007(2) 0.002(2) 0.016(3)
O6 0.001(2) -0.002(2) 0.001(2) 0.013(2) 0.002(2) 0.010(2)
O7 0.007(2) -0.004(2) 0.002(2) 0.019(3) -0.001(2) 0.003(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
Sr1 Sr2+ 4 e 0.2851(2) 0.3392(1) 0.27851(7) 1. 0 d
Co1 Co2+ 4 e 0.8190(2) 0.1479(2) 0.10681(9) 1. 0 d
P1 P5+ 4 e 0.7484(4) 0.5354(3) 0.1652(2) 1. 0 d
P2 P5+ 4 e 0.3138(4) 0.1997(3) 0.9810(2) 1. 0 d
O1 O2- 4 e 0.677(1) 0.3597(7) 0.1523(5) 1. 0 d
O2 O2- 4 e 0.668(1) 0.4018(8) 0.4007(5) 1. 0 d
O3 O2- 4 e 0.949(1) 0.1188(7) 0.2663(5) 1. 0 d
O4 O2- 4 e 0.767(1) 0.1133(8) 0.4509(5) 1. 0 d
O5 O2- 4 e 0.489(1) 0.0615(8) 0.2927(6) 1. 0 d
O6 O2- 4 e 0.093(1) 0.3338(9) 0.4728(5) 1. 0 d
O7 O2- 4 e 0.203(1) 0.1838(9) 0.0909(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1001467.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001467
loop_
_publ_author_name
'Costentin, G'
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Determination of the crystal structure of Mo(V)~2~P~4~O~15~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 53
_journal_page_last 58
_journal_volume 201
_journal_year 1992
_chemical_formula_structural 'Mo2 O2 P4 O13'
_chemical_formula_sum 'Mo2 O15 P4'
_chemical_name_systematic 'Dimolybdenum(V) dioxide tetraphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.7050(78)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.3068(8)
_cell_length_b 6.5262(6)
_cell_length_c 10.7181(11)
_cell_volume 556.5
_refine_ls_R_factor_all 0.036
_cod_database_code 1001467
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 0.2022(1) 0.2547(5) 0.1496(1) 1. 0 d
P1 P5+ 4 e 0.1845(5) 0.5559(7) 0.3988(5) 1. 0 d
P2 P5+ 4 e 0.4159(4) 0.8868(8) 0.3737(4) 1. 0 d
O1 O2- 4 e 0.150(1) 0.436(3) 0.044(2) 1. 0 d
O2 O2- 4 e 0.451(1) 0.299(2) 0.177(1) 1. 0 d
O3 O2- 4 e 0.202(2) 0.022(3) 0.028(1) 1. 0 d
O4 O2- 4 e -0.027(1) 0.172(2) 0.155(1) 1. 0 d
O5 O2- 4 e 0.225(2) 0.414(3) 0.313(2) 1. 0 d
O6 O2- 4 e 0.289(1) 0.012(2) 0.287(1) 1. 0 d
O7 O2- 4 e 0.331(1) 0.715(3) 0.432(1) 1. 0 d
O8 O2- 4 e 0.486(3) 0.060(4) 0.476(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
O2- -2.000
|
1001468.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001468
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Synthesis and crystal structure of a new vanadium IV phosphate: NaVPO~5~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 585
_journal_page_last 589
_journal_volume 314
_journal_year 1992
_chemical_formula_structural 'Na (V P O5)'
_chemical_formula_sum 'Na O5 P V'
_chemical_name_systematic 'Sodium vanadato(IV)phosphate'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 115.237(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.5296(4)
_cell_length_b 8.4643(7)
_cell_length_c 7.1228(6)
_cell_volume 356.1
_refine_ls_R_factor_all 0.035
_cod_database_code 1001468
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 2 a 0.7464(1) 0.2617(1) 0.0285(1) 1. 0 d
P1 P5+ 2 a 0.2495(2) 0.4344(1) 0.2487(2) 1. 0 d
Na1 Na1+ 2 a 0.2473(4) 0.4129(3) 0.7167(4) 1. 0 d
O1 O2- 2 a 0.7486(6) 0.1793(4) -0.2528(6) 1. 0 d
O2 O2- 2 a 0.8479(6) 0.0392(5) 0.1301(5) 1. 0 d
O3 O2- 2 a 0.0612(6) 0.3282(5) 0.0919(5) 1. 0 d
O4 O2- 2 a 0.6439(6) 0.4630(5) -0.1336(5) 1. 0 d
O5 O2- 2 a 0.4282(6) 0.1793(5) -0.1006(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001469.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001469
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Pineau, A'
'Choisnet, J'
_publ_section_title
;
Chemical and structural characterization of a new barium ceroplatinate:
Ba~2~CePtO~6~ a double perovskite mixed oxide
;
_journal_coden_ASTM JMSLD5
_journal_name_full 'Journal of Materials Science. Letters'
_journal_page_first 1277
_journal_page_last 1279
_journal_paper_doi 10.1007/BF00720945
_journal_volume 10
_journal_year 1991
_chemical_formula_structural 'Ba2 Ce Pt O6'
_chemical_formula_sum 'Ba2 Ce O6 Pt'
_chemical_name_systematic 'Dibarium cerium(IV) platinum(IV) oxide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4088(3)
_cell_length_b 8.4088(3)
_cell_length_c 8.4088(3)
_cell_volume 594.6
_refine_ls_R_factor_all 0.031
_cod_database_code 1001469
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 c 0.25 0.25 0.25 1. 0 d
Ce1 Ce4+ 4 b 0.5 0.5 0.5 1. 0 d
Pt1 Pt4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 24 e 0.2480(5) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ce4+ 4.000
Pt4+ 4.000
O2- -2.000
|
1001470.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001470
loop_
_publ_author_name
'Michel, C'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
An oxygen deficient fluorite with a tunnel structure: Bi~8~La~10~O~27~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 296
_journal_page_last 301
_journal_paper_doi 10.1016/0022-4596(91)90146-9
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Bi8 La10 O27'
_chemical_formula_sum 'Bi8 La10 O27'
_chemical_name_systematic 'Bismuth lanthanum oxide (8/10/27)'
_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 1
_cell_length_a 12.079(2)
_cell_length_b 16.348(4)
_cell_length_c 4.0988(5)
_cell_volume 809.4
_refine_ls_R_factor_all 0.071
_cod_database_code 1001470
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
Bi1 Bi3+ 4 e 0.3158(6) 0. 0. 1. 0 d
Bi2 Bi3+ 4 g 0. 0.3394(27) 0. 1. 0 d
La1 La3+ 8 n 0.3492(53) 0.3203(17) 0. 1. 0 d
La2 La3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 h 0. 0.063(10) 0.5 1. 0 d
O2 O2- 4 h 0. 0.241(11) 0.5 1. 0 d
O3 O2- 8 n 0.228(12) 0.073(9) 0. 1. 0 d
O4 O2- 8 n 0.161(17) 0.260(9) 0. 1. 0 d
O5 O2- 8 n 0.154(15) 0.439(7) 0. 0.375 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
La3+ 3.000
O2- -2.000
|
1001471.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001471
loop_
_publ_author_name
'Michel, C'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
An oxygen deficient fluorite with a tunnel structure: Bi~8~La~10~O~27~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 296
_journal_page_last 301
_journal_paper_doi 10.1016/0022-4596(91)90146-9
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Bi8 La10 O27'
_chemical_formula_sum 'Bi8 La10 O27'
_chemical_name_systematic 'Bismuth lanthanum oxide (8/10/27)'
_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 1
_cell_length_a 12.079(2)
_cell_length_b 16.348(4)
_cell_length_c 4.0988(5)
_cell_volume 809.4
_refine_ls_R_factor_all 0.051
_cod_database_code 1001471
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
Bi1 Bi3+ 4 e 0.3110(6) 0. 0. 1. 0 d
Bi2 Bi3+ 4 g 0. 0.3316(4) 0. 1. 0 d
La1 La3+ 8 n 0.3430(5) 0.3225(3) 0. 1. 0 d
La2 La3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 h 0. 0.0916(9) 0.5 1. 0 d
O2 O2- 4 h 0. 0.2776(7) 0.5 1. 0 d
O3 O2- 8 n 0.1878(8) 0.0864 0. 1. 0 d
O4 O2- 8 n 0.1541(6) 0.2647(5) 0. 1. 0 d
O5 O2- 8 n 0.1672(28) 0.4446(17) 0. 0.375 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
La3+ 3.000
O2- -2.000
|
1001472.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001472
loop_
_publ_author_name
'Battle, P D'
'Jones, C W'
'Studer, F'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 302
_journal_page_last 312
_journal_paper_doi 10.1016/0022-4596(91)90147-A
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Sr2 Er (Ru O6)'
_chemical_formula_sum 'Er O6 Ru Sr2'
_chemical_name_systematic 'Strontium erbium ruthenate(V)'
_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 90.19(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.7626(2)
_cell_length_b 5.7681(2)
_cell_length_c 8.1489(2)
_cell_volume 270.9
_refine_ls_R_factor_all 0.032
_cod_database_code 1001472
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0.0065(8) 0.0256(4) 0.2482(7) 1. 0 d
Er1 Er3+ 2 d 0.5 0. 0. 1. 0 d
Ru1 Ru5+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 4 e 0.2672(7) 0.2964(7) 0.0339(6) 1. 0 d
O2 O2- 4 e 0.2021(8) 0.7697(8) 0.0332(5) 1. 0 d
O3 O2- 4 e -0.0670(7) 0.4876(6) 0.2365(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Er3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001473.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001473
loop_
_publ_author_name
'Battle, P D'
'Jones, C W'
'Studer, F'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 302
_journal_page_last 312
_journal_paper_doi 10.1016/0022-4596(91)90147-A
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Sr2 Er (Ru O6)'
_chemical_formula_sum 'Er O6 Ru Sr2'
_chemical_name_systematic 'Distrontium erbium ruthenate(V)'
_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 90.22(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.7500(2)
_cell_length_b 5.7636(2)
_cell_length_c 8.1354(3)
_cell_volume 269.6
_refine_ls_R_factor_all 0.027
_cod_database_code 1001473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0.0079(6) 0.0305(3) 0.2498(6) 1. 0 d
Er1 Er3+ 2 d 0.5 0. 0. 1. 0 d
Ru1 Ru5+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 4 e 0.2676(6) 0.2990(6) 0.0356(6) 1. 0 d
O2 O2- 4 e 0.1984(6) 0.7707(6) 0.0354(5) 1. 0 d
O3 O2- 4 e -0.0696(6) 0.4865(5) 0.2354(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Er3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001474.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001474
loop_
_publ_author_name
'Battle, P D'
'Jones, C W'
'Studer, F'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 302
_journal_page_last 312
_journal_paper_doi 10.1016/0022-4596(91)90147-A
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Ca2 Nd (Ru O6)'
_chemical_formula_sum 'Ca2 Nd O6 Ru'
_chemical_name_systematic 'Dicalcium neodymium ruthenate(V)'
_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 90.07(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5564(1)
_cell_length_b 5.8296(1)
_cell_length_c 8.0085(1)
_cell_volume 259.4
_refine_ls_R_factor_all 0.047
_cod_database_code 1001474
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
Ca1 Ca2+ 4 e 0.5145(3) 0.5590(2) 0.2545(4) 0.5 0 d
Nd1 Nd3+ 4 e 0.5145(3) 0.5590(2) 0.2545(4) 0.5 0 d
Ca2 Ca2+ 2 c 0. 0.5 0. 1. 0 d
Ru1 Ru5+ 2 d 0.5 0. 0. 1. 0 d
O1 O2- 4 e 0.2131(4) 0.1762(4) -0.0514(4) 1. 0 d
O2 O2- 4 e 0.3280(4) 0.7198(4) -0.0664(3) 1. 0 d
O3 O2- 4 e 0.3882(3) -0.0494(4) 0.2291(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Nd3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001475.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001475
loop_
_publ_author_name
'Battle, P D'
'Jones, C W'
'Studer, F'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 302
_journal_page_last 312
_journal_paper_doi 10.1016/0022-4596(91)90147-A
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Ca2 Nd (Ru O6)'
_chemical_formula_sum 'Ca2 Nd O6 Ru'
_chemical_name_systematic 'Dicalcium neodymium ruthenate(V)'
_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 90.06(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5439(1)
_cell_length_b 5.8282(1)
_cell_length_c 7.9931(1)
_cell_volume 258.3
_refine_ls_R_factor_all 0.047
_cod_database_code 1001475
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
Ca1 Ca2+ 4 e 0.5160(3) 0.5612(2) 0.2545(4) 0.5 0 d
Nd1 Nd3+ 4 e 0.5160(3) 0.5612(2) 0.2545(4) 0.5 0 d
Ca2 Ca2+ 2 c 0. 0.5 0. 1. 0 d
Ru1 Ru5+ 2 d 0.5 0. 0. 1. 0 d
O1 O2- 4 e 0.2132(4) 0.1773(4) -0.0523(3) 1. 0 d
O2 O2- 4 e 0.3287(4) 0.7185(4) -0.0671(3) 1. 0 d
O3 O2- 4 e 0.3877(3) -0.0501(3) 0.2291(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Nd3+ 3.000
Ru5+ 5.000
O2- -2.000
|
1001476.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001476
loop_
_publ_author_name
'Battle, P D'
'Jones, C W'
'Studer, F'
_publ_section_title
;
The crystal and magnetic structures of Ca~2~NdRuO~6~,Ca~2~HoRuO~6~ and
Sr~2~ErRuO~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 302
_journal_page_last 312
_journal_paper_doi 10.1016/0022-4596(91)90147-A
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Ca2 Ho (Ru O6)'
_chemical_formula_sum 'Ca2 Ho O6 Ru'
_chemical_name_systematic 'Dicalcium holmium ruthenate(V)'
_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 90.18(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4991(1)
_cell_length_b 5.7725(1)
_cell_length_c 7.9381(2)
_cell_volume 252.0
_refine_ls_R_factor_all 0.043
_cod_database_code 1001476
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
Ca1 Ca2+ 4 e 0.5167(4) 0.5620(3) 0.2555(4) 0.730(4) 0 d
Ho1 Ho3+ 4 e 0.5167(4) 0.5620(3) 0.2555(4) 0.270(4) 0 d
Ca2 Ca2+ 2 c 0. 0.5 0. 0.540(4) 0 d
Ho2 Ho3+ 2 c 0. 0.5 0. 0.460(4) 0 d
O1 O2- 4 e 0.2123(4) 0.1788(5) -0.0545(4) 1. 0 d
O2 O2- 4 e 0.3277(4) 0.7182(4) -0.0678(4) 1. 0 d
O3 O2- 4 e 0.3835(4) -0.0518(4) 0.2303(4) 1. 0 d
Ru1 Ru5+ 2 d 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ho3+ 3.000
O2- -2.000
Ru5+ 5.000
|
1001477.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001477
loop_
_publ_author_name
'Benhamada, L'
'Grandin, A'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A new vanadium III potassium phosphate with a cage structure:
K~6~V~2~P~4~O~16~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 264
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(91)90080-2
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'K6 (V2 P4 O16)'
_chemical_formula_sum 'K6 O16 P4 V2'
_chemical_name_systematic
;
Potassium tecto-divanadato(III)tetraphosphate
;
_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 121.67(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.578(1)
_cell_length_b 11.097(1)
_cell_length_c 18.127(2)
_cell_volume 1639.8
_refine_ls_R_factor_all 0.041
_cod_database_code 1001477
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 V3+ 4 e 0.5541(2) 0.1308(2) 0.1316(1) 1. 0 d
V2 V3+ 4 e 0.0394(2) 0.6560(2) 0.6140(1) 1. 0 d
K1 K1+ 4 e 0.2896(3) 0.1185(3) 0.4940(2) 1. 0 d
K2 K1+ 4 e 0.7416(3) 0.1006(3) 0.0015(2) 1. 0 d
K3 K1+ 4 e 0.4336(4) 0.0766(3) 0.3178(2) 1. 0 d
K4 K1+ 4 e 0.4466(3) 0.3612(3) 0.2596(2) 1. 0 d
K5 K1+ 4 e 0.0409(3) 0.0973(3) 0.2468(2) 1. 0 d
K6 K1+ 4 e 0.9808(3) 0.3812(3) 0.0800(2) 1. 0 d
P1 P5+ 4 e 0.2107(3) 0.8617(3) 0.6464(2) 1. 0 d
P2 P5+ 4 e 0.3272(3) 0.3613(3) 0.4080(2) 1. 0 d
P3 P5+ 4 e 0.1770(3) 0.1234(3) 0.1000(2) 1. 0 d
P4 P5+ 4 e 0.7215(4) 0.3362(3) 0.1644(2) 1. 0 d
O1 O2- 4 e 0.446(1) 0.1538(9) 0.0069(5) 1. 0 d
O2 O2- 4 e 0.5437(9) 0.3142(8) 0.1467(5) 1. 0 d
O3 O2- 4 e 0.3462(9) 0.0730(9) 0.1217(5) 1. 0 d
O4 O2- 4 e 0.6549(9) 0.1071(9) 0.2594(5) 1. 0 d
O5 O2- 4 e 0.7658(9) 0.2092(8) 0.1477(5) 1. 0 d
O6 O2- 4 e 0.603(1) -0.0419(8) 0.1238(5) 1. 0 d
O7 O2- 4 e 0.1668(9) 0.6244(9) 0.7417(5) 1. 0 d
O8 O2- 4 e 0.0399(9) 0.8452(8) 0.6342(5) 1. 0 d
O9 O2- 4 e -0.088(1) 0.6940(9) 0.4877(5) 1. 0 d
O10 O2- 4 e 0.0699(9) 0.4851(8) 0.5927(5) 1. 0 d
O11 O2- 4 e 0.8409(9) 0.5976(8) 0.6104(5) 1. 0 d
O12 O2- 4 e 0.2437(9) 0.7337(8) 0.6223(5) 1. 0 d
O13 O2- 4 e 0.216(1) 0.9594(9) 0.5879(5) 1. 0 d
O14 O2- 4 e 0.3178(9) 0.2440(9) 0.3655(5) 1. 0 d
O15 O2- 4 e 0.1968(9) 0.2086(8) 0.1704(5) 1. 0 d
O16 O2- 4 e 0.722(1) 0.4353(9) 0.1051(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001478.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001478
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Chardon, J'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
The niobium phosphate bronze $-beta-K~2~Na~2-x~Nb~8~P~5~O~34~, second
form of the first member of the series
(K~3~Nb~6~P~4~O~26~)~n~KNb~2~PO~8~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 323
_journal_page_last 330
_journal_paper_doi 10.1016/0022-4596(91)90087-X
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'K2 Na1.73 Nb8 (P5 O34)'
_chemical_formula_sum 'K2 Na1.73 Nb8 O34 P5'
_chemical_name_systematic
;
Potassium sodium niobium phosphate * - $-beta
;
_space_group_IT_number 115
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 115
_symmetry_space_group_name_Hall 'P -4 -2'
_symmetry_space_group_name_H-M 'P -4 m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.612(1)
_cell_length_b 10.612(1)
_cell_length_c 6.384(1)
_cell_volume 718.9
_refine_ls_R_factor_all 0.032
_cod_database_code 1001478
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,-z
-x,-y,z
y,-x,-z
-x,y,z
y,x,-z
x,-y,z
-y,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 k 0.5 0.18295(6) 0.20093(9) 1. 0 d
Nb2 Nb5+ 4 h 0.17682(3) 0.17682(3) 0. 1. 0 d
P1 P5+ 1 b 0.5 0.5 0. 1. 0 d
P2 P5+ 4 i 0.24040(9) 0.24040(9) 0.5 1. 0 d
O1 O2- 2 g 0.5 0. 0.256(1) 1. 0 d
O2 O2- 8 l 0.3649(3) 0.1753(4) 0.0200(5) 1. 0 d
O3 O2- 8 l 0.3793(3) 0.2155(5) 0.4548(5) 1. 0 d
O4 O2- 4 k 0.5 0.3841(5) 0.151(1) 1. 0 d
O5 O2- 4 j 0.1776(6) 0. 0.0340(8) 1. 0 d
O6 O2- 8 l 0.1592(3) 0.1978(3) 0.3114(5) 1. 0 d
Na1 Na1+ 1 c 0.5 0.5 0.5 0.73 0 d
K1 K1+ 1 d 0. 0. 0.5 1. 0 d
K2 K1+ 2 g 0. 0.5 0.2965(7) 0.5 0 d
Na2 Na1+ 2 g 0. 0.5 0.2965(7) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
P5+ 5.000
O2- -2.000
Na1+ 1.000
K1+ 1.000
|
1001479.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001479
loop_
_publ_author_name
'Labbe, P'
'Ledesert, M'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
Structural peculiarities of two layered cuprates, NdSrCuO~3.5~ and
Nd~1.8~Sr~1.2~Cu~2~O~6-d~elta
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 362
_journal_page_last 369
_journal_paper_doi 10.1016/0022-4596(91)90091-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural '(Nd Sr) Cu O3.56'
_chemical_formula_sum 'Cu Nd O3.56 Sr'
_chemical_name_systematic
;
Neodymium strontium copper oxide (1/1/1/3.6)
;
_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 3.7431(4)
_cell_length_b 3.7431(4)
_cell_length_c 12.839(1)
_cell_volume 179.9
_refine_ls_R_factor_all 0.03
_cod_database_code 1001479
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nd1 0.0163(2) 0. 0. 0.0163(2) 0. 0.0129(3)
Sr1 0.0163(2) 0. 0. 0.0163(2) 0. 0.0129(3)
Cu1 0.0112(5) 0. 0. 0.0112(5) 0. 0.0086(7)
O1 0.06(1) 0. 0. 0.007(4) 0. 0.032(6)
O2 0.037(5) 0. 0. 0.037(5) 0. 0.035(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 e 0. 0. 0.35812(8) 0.5 0 d
Sr1 Sr2+ 4 e 0. 0. 0.35812(8) 0.5 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 0.86(3) 0 d
O2 O2- 4 e 0. 0. 0.172(1) 0.92(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.120
O2- -2.000
|
1001480.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001480
loop_
_publ_author_name
'Labbe, P'
'Ledesert, M'
'Caignaert, V'
'Raveau, B'
_publ_section_title
;
Structural peculiarities of two layered cuprates, NdSrCuO~3.5~ and
Nd~1.8~Sr~1.2~Cu~2~O~6-d~elta
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 362
_journal_page_last 369
_journal_paper_doi 10.1016/0022-4596(91)90091-U
_journal_volume 91
_journal_year 1991
_chemical_formula_structural '(Nd1.79 Sr1.21) Cu2 O6'
_chemical_formula_sum 'Cu2 Nd1.79 O6 Sr1.21'
_chemical_name_systematic
;
Neodymium strontium copper oxide (1.8/1.2/2/6)
;
_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 3.8365(4)
_cell_length_b 3.8365(4)
_cell_length_c 19.652(2)
_cell_volume 289.3
_refine_ls_R_factor_all 0.034
_cod_database_code 1001480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nd1 0.0068(5) 0. 0. 0.0068(5) 0. 0.0040(7)
Sr1 0.0068(5) 0. 0. 0.0068(5) 0. 0.0040(7)
Nd2 0.0144(5) 0. 0. 0.0144(5) 0. 0.0091(6)
Sr2 0.0144(5) 0. 0. 0.0144(5) 0. 0.0091(6)
Cu1 0.0060(7) 0. 0. 0.0060(7) 0. 0.011(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
Nd1 Nd3+ 2 a 0. 0. 0. 0.75 0 d
Sr1 Sr2+ 2 a 0. 0. 0. 0.25 0 d
Nd2 Nd3+ 4 e 0. 0. 0.18025(9) 0.52 0 d
Sr2 Sr2+ 4 e 0. 0. 0.18025(9) 0.48 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5916(2) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0817(6) 1. 0 d
O2 O2- 4 e 0. 0. 0.701(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.105
O2- -2.000
|
1001481.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001481
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A niobium phosphate "bronze" closely related to the
Ba4/3Nb~6~Si4/4O~26~ structure: Na~6~Nb~8~P~5~O~35~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 51
_journal_page_last 56
_journal_paper_doi 10.1016/0022-4596(91)90241-9
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Na6 (Nb8 P2 O29) (P3 O6)'
_chemical_formula_sum 'Na6 Nb8 O35 P5'
_chemical_name_systematic 'Sodium phyllo-niobatophosphate *'
_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 8.9185(5)
_cell_length_b 8.9185(5)
_cell_length_c 30.055(11)
_cell_volume 2070.3
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_database_code 1001481
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 0.2341(1) -0.0090(1) 0.06328(3) 1. 0 d
Nb2 Nb5+ 6 c 0. 0. 0.23608(5) 1. 0 d
P1 P5+ 6 c 0.3333 0.6667 0.0711(2) 1. 0 d
P2 P5+ 9 e 0.4413(4) 0. 0.5 1. 0 d
Na1 Na1+ 9 e 0.7862(9) 0. 0.5 1. 0 d
Na2 Na1+ 9 d 0.583(2) 0. 0. 1. 0 d
O1 O2- 9 d 0.229(1) 0. 0. 1. 0 d
O2 O2- 18 f 0.2526(9) -0.0364(9) 0.1314(2) 1. 0 d
O3 O2- 18 f 0.4933(9) 0.140(1) 0.0658(2) 1. 0 d
O4 O2- 18 f 0.261(1) 0.7782(9) 0.0514(2) 1. 0 d
O5 O2- 18 f 0.187(1) 0.171(1) 0.0696(3) 1. 0 d
O6 O2- 18 f 0.1996(9) 0.1422(9) 0.1897(3) 1. 0 d
O7 O2- 6 c 0.3333 0.6667 0.1212(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.875
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001482.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001482
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
BaNdCe~0.9~Fe~1+x~Cu~1-x~O~7-d~: an intergrowth of the BaYFeCuO~5~ type
and CeO~2~ fluorite type structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 339
_journal_page_last 351
_journal_paper_doi 10.1016/0022-4596(91)90342-F
_journal_volume 92
_journal_year 1991
_chemical_formula_structural 'Ba (Nd Ce0.9) (Fe1.1 Cu0.9) O7'
_chemical_formula_sum 'Ba Ce0.9 Cu0.9 Fe1.1 Nd O7'
_chemical_name_systematic
;
Barium neodymium cerium iron copper oxide (1/1/.9/1.1/.9/7)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.9025(1)
_cell_length_b 3.9025(1)
_cell_length_c 20.8955(5)
_cell_volume 318.2
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ba Ce.9 Cu.9 Fe1.1 Nd O7'
_cod_database_code 1001482
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
Ba1 Ba2+ 2 b 0. 0. 0.5 1. 0 d
Nd1 Nd3+ 4 c 0. 0. 0.3124(1) 0.5 0 d
Ce1 Ce4+ 4 c 0. 0. 0.3124(1) 0.45 0 d
Fe1 Fe3+ 4 c 0. 0. 0.0976(2) 0.55 0 d
Cu1 Cu2+ 4 c 0. 0. 0.0976(2) 0.45 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.1124(6) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nd3+ 3.000
Ce4+ 4.000
Fe3+ 3.000
Cu2+ 2.333
O2- -2.000
|
1001483.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001483
loop_
_publ_author_name
'Martin, C'
'Maignan, A'
'Huve, M'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
TlBa~2-x~La~2+x~Cu~2~O~9+d~: a new 42K superconductor, intergrowth of
"1201" and "0201" structures
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 1
_journal_page_last 8
_journal_paper_doi 10.1016/0921-4534(91)90003-H
_journal_volume 179
_journal_year 1991
_chemical_formula_structural 'Tl Ba1.6 La2.4 Cu2 O9'
_chemical_formula_sum 'Ba1.6 Cu2 La2.4 O9 Tl'
_chemical_name_systematic
;
Thallium(III) barium lanthanum copper oxide (1/1.6/2.4/2/9)
;
_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 3.8110(2)
_cell_length_b 3.8110(2)
_cell_length_c 31.556(2)
_cell_volume 458.3
_refine_ls_R_factor_all 0.073
_cod_database_code 1001483
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+ 2 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 4 e 0.5 0.5 0.0850(1) 0.8 0 d
La1 La3+ 4 e 0.5 0.5 0.0850(1) 0.2 0 d
La2 La3+ 4 e 0.5 0.5 0.2044(2) 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.1466(4) 1. 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.063(1) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1458(9) 1. 0 d
O4 O2- 4 e 0. 0. 0.218(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 2.300
O2- -2.000
|
1001484.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001484
loop_
_publ_author_name
'Michel, C'
'Suard, E'
'Caignaert, V'
'Martin, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction structure determination of the "1212"-series
TlBa~2~Ca~1-x~Nd~x~Cu~2~O~7-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/0921-4534(91)90154-Q
_journal_volume 178
_journal_year 1991
_chemical_formula_structural 'Tl0.96 Ba2 (Ca0.8 Nd0.2) Cu2 O6.86'
_chemical_formula_sum 'Ba2 Ca0.8 Cu2 Nd0.2 O6.86 Tl0.96'
_chemical_name_systematic
;
Thallium(III) barium calcium neodymium copper oxide
(0.96/2/0.8/0.2/2/6.86)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.85638(5)
_cell_length_b 3.85638(5)
_cell_length_c 12.6534(2)
_cell_volume 188.2
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'Ba2 Ca.8 Cu2 Nd.2 O6.86 Tl.96'
_cod_database_code 1001484
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 0.0846(14) 0. 0. 0.240(3) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2147(2) 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.8 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 0.2 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3717(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3779(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1594(2) 1. 0 d
O3 O2- 4 n 0.5524(30) 0.5 0. 0.215(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Nd3+ 3.000
Cu2+ 2.320
O2- -2.000
|
1001485.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001485
loop_
_publ_author_name
'Michel, C'
'Suard, E'
'Caignaert, V'
'Martin, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction structure determination of the "1212"-series
TlBa~2~Ca~1-x~Nd~x~Cu~2~O~7-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/0921-4534(91)90154-Q
_journal_volume 178
_journal_year 1991
_chemical_formula_structural 'Tl0.95 Ba2 (Ca0.5 Nd0.5) Cu2 O6.86'
_chemical_formula_sum 'Ba2 Ca0.5 Cu2 Nd0.5 O6.86 Tl0.95'
_chemical_name_systematic
;
Thallium(III) barium calcium neodymium copper oxide
(0.95/2/0.5/0.5/2/6.86)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.87677(5)
_cell_length_b 3.87677(5)
_cell_length_c 12.6045(3)
_cell_volume 189.4
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ba2 Ca.5 Cu2 Nd.5 O6.86 Tl.95'
_cod_database_code 1001485
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 0.0771(16) 0. 0. 0.237(3) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2134(2) 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.5 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 0.5 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3696(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3780(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1613(2) 1. 0 d
O3 O2- 4 n 0.5712(22) 0.5 0. 0.215(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Nd3+ 3.000
Cu2+ 2.185
O2- -2.000
|
1001486.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001486
loop_
_publ_author_name
'Michel, C'
'Suard, E'
'Caignaert, V'
'Martin, C'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction structure determination of the "1212"-series
TlBa~2~Ca~1-x~Nd~x~Cu~2~O~7-d~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 29
_journal_page_last 36
_journal_paper_doi 10.1016/0921-4534(91)90154-Q
_journal_volume 178
_journal_year 1991
_chemical_formula_structural 'Tl0.96 Ba2 Nd Cu2 O6.96'
_chemical_formula_sum 'Ba2 Cu2 Nd O6.96 Tl0.96'
_chemical_name_systematic
;
Thallium(III) barium neodymium copper oxide (0.96/2/1/2/6.96)
;
_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 3.91021(5)
_cell_length_b 3.91021(5)
_cell_length_c 12.4916(2)
_cell_volume 191.0
_refine_ls_R_factor_all 0.053
_cod_original_formula_sum 'Ba2 Cu2 Nd O6.96 Tl.96'
_cod_database_code 1001486
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 0.0717(11) 0. 0. 0.240(3) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2055(2) 1. 0 d
Nd1 Nd3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3633(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3785(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1662(2) 1. 0 d
O3 O2- 4 n 0.6199(14) 0.5 0. 0.240(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Nd3+ 3.000
Cu2+ 2.020
O2- -2.000
|
1001487.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001487
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 La) Cu O5'
_chemical_formula_sum 'Cu La O5 Sr Tl'
_chemical_name_systematic
;
Thallium(III) strontium lanthanum copper 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 3.7796(1)
_cell_length_b 3.7796(1)
_cell_length_c 8.8466(3)
_cell_volume 126.4
_refine_ls_R_factor_all 0.079
_cod_database_code 1001487
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 0.2058(2) 0.5 0 d
La1 La3+ 2 h 0.5 0.5 0.2058(2) 0.5 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.263(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
|
1001488.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001488
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 (Sr1.4 La0.6) Cu O5'
_chemical_formula_sum 'Cu La0.6 O5 Sr1.4 Tl'
_chemical_name_systematic
;
Thallium(III) strontium lanthanum copper oxide (1/1.4/.6/1/5)
;
_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 3.7535(1)
_cell_length_b 3.7535(1)
_cell_length_c 8.9038(4)
_cell_volume 125.4
_refine_ls_R_factor_all 0.083
_cod_original_formula_sum 'Cu La.6 O5 Sr1.4 Tl'
_cod_database_code 1001488
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 0.2061(3) 0.7 0 d
La1 La3+ 2 h 0.5 0.5 0.2061(3) 0.3 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.259(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+ 2.400
O2- -2.000
|
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