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1001689.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001689
loop_
_publ_author_name
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
A new ordered solid solution with a bixbyite structure: The compounds
Cu2+x Ti2-x Fe2-x Sbx O9 (0< x < 1.4)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1355
_journal_page_last 1362
_journal_paper_doi 10.1016/0025-5408(87)90300-X
_journal_volume 22
_journal_year 1987
_chemical_formula_structural 'Cu3 Ti0.96 Fe0.98 Sb O9.12'
_chemical_formula_sum 'Cu3 Fe0.98 O9.12 Sb Ti0.96'
_chemical_name_systematic
;
Copper titanium iron(III) antimony oxide (3/0.96/0.98/1/9.12)
;
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.5219(3)
_cell_length_b 9.5219(3)
_cell_length_c 9.5219(3)
_cell_volume 863.3
_cod_original_formula_sum 'Cu3 Fe.98 O9.12 Sb Ti.96'
_cod_database_code 1001689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb5+ 8 b 0.25 0.25 0.25 0.125 0 d
Fe1 Fe3+ 8 b 0.25 0.25 0.25 0.0625 0 d
Cu1 Cu2+ 24 d -0.0339(5) 0. 0.25 0.125 0 d
Ti1 Ti4+ 24 d -0.0339(5) 0. 0.25 0.04 0 d
Fe2 Fe3+ 24 d -0.0339(5) 0. 0.25 0.02 0 d
O1 O2- 48 e 0.377(1) 0.174(1) 0.396(1) 0.19 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Fe3+ 3.000
Cu2+ 2.153
Ti4+ 4.000
O2- -2.000
|
1001690.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001690
loop_
_publ_author_name
'Saine, M-C'
'Gasperin, M'
'Jove, J'
'Cousson, A'
_publ_section_title
;
Relation entre la structure cristalline d'un uranate de potassium K9 U6
O22.5, et les spectres Moessbauer (Np237) des phases apparentees de
neptunium
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 141
_journal_page_last 148
_journal_paper_doi 10.1016/0022-5088(87)90182-2
_journal_volume 132
_journal_year 1987
_chemical_formula_structural 'K9 U6 O22.5'
_chemical_formula_sum 'K9 O22.5 U6'
_chemical_name_systematic 'Potassium uranium oxide (9/6/22.5)'
_space_group_IT_number 229
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 229
_symmetry_space_group_name_Hall '-I 4 2 3'
_symmetry_space_group_name_H-M 'I m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.722(5)
_cell_length_b 8.722(5)
_cell_length_c 8.722(5)
_cell_volume 663.5
_refine_ls_R_factor_all 0.0916
_cod_database_code 1001690
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 6 b 0. 0.5 0. 1. 0 d
K1 K1+ 8 c 0.25 0.25 0.25 1. 0 d
K2 K1+ 2 a 0. 0. 0. 0.5(1) 0 d
O1 O2- 12 e 0.3064(53) 0. 0. 1. 0 d
O2 O2- 12 d 0.25 0. 0.5 0.875(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
K1+ 1.000
O2- -2.000
|
1001691.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001691
loop_
_publ_author_name
'Leligny, H'
'Durcok, S'
'Labbe, P'
'Ledesert, M'
'Raveau, B'
_publ_section_title
;
X-ray investigation of the incommensurate modulated structure of Bi2.08
Sr1.84 Cu O6-d
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 407
_journal_page_last 418
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Bi1.916 Sr1.84 Cu O5.482'
_chemical_formula_sum 'Bi1.916 Cu O5.482 Sr1.84'
_chemical_name_systematic
;
Bismuth strontium copper oxide (1.9/1.8/1/5.5)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-A 2ya'
_symmetry_space_group_name_H-M 'A 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 89.93(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3791(6)
_cell_length_b 5.3811(9)
_cell_length_c 24.58899(300)
_cell_volume 711.7
_refine_ls_R_factor_all 0.061
_cod_database_code 1001691
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,z
-x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f -0.0006(2) 0.2754(2) 0.0654 0.9579(95) 0 d
Sr1 Sr2+ 8 f 0.5003(4) 0.2473(5) 0.1785(1) 0.920(9) 0 d
Cu1 Cu2+ 4 d 0. 0.25 0.25 1. 0 d
O1 O2- 8 f 0.2526(50) 0.0004(40) 0.2517(10) 1. 0 d
O2 O2- 8 f 0.0147(40) 0.2003(50) 0.1499(8) 0.741(37) 0 d
O3 O2- 8 f 0.521(5) 0.3404(40) 0.0698(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 1.536
O2- -2.000
|
1001692.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001692
loop_
_publ_author_name
'Maignan, A'
'Pelloquin, D'
'Malo, S'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Stabilisation of three new oxycarbonates by V and Cr substitutions. The
superconductors (Tl, M)1 Sr4 Cu2 (C O3) O7 (M= Cr, V) and (Hg, V)1 Sr4
Cu2 (C O3) O6+z
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 220
_journal_page_last 233
_journal_paper_doi 10.1016/0921-4534(95)00322-3
_journal_volume 249
_journal_year 1995
_chemical_formula_structural 'Hg0.57 V0.43 Sr4 Cu2 (C O3) O6.6'
_chemical_formula_sum 'C Cu2 Hg0.57 O9.6 Sr4 V0.43'
_chemical_name_systematic
;
Mercury vanadium strontium copper carbonate oxide (0.6/0.4/4/2/1/6.6)
;
_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 3.8505(1)
_cell_length_b 3.8505(1)
_cell_length_c 16.23999(100)
_cell_volume 240.8
_refine_ls_R_factor_all 0.104
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu2 Hg0.57 O9.6 Sr4 V0.43' to 'C Cu2 Hg0.57 O9.6 Sr4 V0.43'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu2 Hg.57 O9.6 Sr4 V.43'
_cod_database_code 1001692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.57(1) 0 d
V1 V5+ 1 a 0. 0. 0. 0.43(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1568(3) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3754(3) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.2656(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 0.6 0 d
O2 O2- 2 g 0. 0. 0.1169(3) 1. 0 d
O3 O2- 2 g 0. 0. 0.4166(3) 1. 0 d
O4 O2- 4 m 0.675 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.2798(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Sr2+ 2.000
Cu2+ 2.000
C4+ 4.000
O2- -2.000
|
1001693.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001693
loop_
_publ_author_name
'Hervieu, M'
'Pelloquin, D'
'Michel, C'
'Caldes, M T'
'Raveau, B'
_publ_section_title
;
The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of
intergrowths of the 2201 and 0201 structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 227
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1995.1338
_journal_volume 118
_journal_year 1995
_chemical_formula_structural 'Bi1.77 (Sr1.8 Ca0.2) Sr2 Fe2 O10'
_chemical_formula_sum 'Bi1.77 Ca0.2 Fe2 O10 Sr3.8'
_chemical_name_systematic
;
Bismuth strontium calcium iron oxide (1.8/3.8/0.2/2/10)
;
_space_group_IT_number 39
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 39
_symmetry_space_group_name_Hall 'C -2a -2a'
_symmetry_space_group_name_H-M 'C m 2 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.414(2)
_cell_length_b 5.414(2)
_cell_length_c 18.52399(100)
_cell_volume 543.0
_refine_ls_R_factor_all 0.096
_cod_original_formula_sum 'Bi1.77 Ca.2 Fe2 O10 Sr3.8'
_cod_database_code 1001693
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,-z
1/2-x,y,z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
x,1/2+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
Bi1 Bi3+ 4 c 0.25 0. 0.4185(2) 0.885(5) 0 d
Sr1 Sr2+ 4 c 0.25 0.535(3) 0.2652(3) 0.900(15) 0 d
Ca1 Ca2+ 4 c 0.25 0.535(3) 0.2652(3) 0.100(15) 0 d
Sr2 Sr2+ 4 c 0.25 0.5 0.0697(4) 1. 0 d
Fe1 Fe3+ 4 c 0.25 0. 0.1606(5) 1. 0 d
O1 O2- 4 c 0.25 0. 0.060(1) 1. 0 d
O2 O2- 8 d 0. 0.25 0.1615(11) 1. 0 d
O3 O2- 4 c 0.25 0. 0.297(1) 1. 0 d
O4 O2- 8 d 0.381(6) 0.631(6) 0.392(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.390
Sr2+ 2.000
Ca2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001694.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001694
loop_
_publ_author_name
'Hervieu, M'
'Pelloquin, D'
'Michel, C'
'Caldes, M T'
'Raveau, B'
_publ_section_title
;
The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of
intergrowths of the 2201 and 0201 structures
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 227
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1995.1338
_journal_volume 118
_journal_year 1995
_chemical_formula_structural '(Bi3 Ba) Sr6 Fe3 O16'
_chemical_formula_sum 'Ba Bi3 Fe3 O16 Sr6'
_chemical_name_systematic
;
Bismuth barium strontium iron oxide (3/1/6/3/16)
;
_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 3.837(1)
_cell_length_b 3.837(1)
_cell_length_c 61.15999(1000)
_cell_volume 900.4
_refine_ls_R_factor_all 0.111
_cod_database_code 1001694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 e 0. 0. 0.5746(1) 0.75 0 d
Ba1 Ba2+ 4 e 0. 0. 0.5746(1) 0.25 0 d
Bi2 Bi3+ 4 e 0. 0. 0.1219(1) 0.75 0 d
Ba2 Ba2+ 4 e 0. 0. 0.1219(1) 0.25 0 d
Sr1 Sr2+ 4 e 0. 0. 0.0305(2) 1. 0 d
Sr2 Sr2+ 4 e 0. 0. 0.6666(2) 1. 0 d
Sr3 Sr2+ 4 e 0. 0. 0.7271(3) 1. 0 d
Fe1 Fe3+ 2 b 0. 0. 0.5 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.1975(3) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.5374(12) 1. 0 d
O3 O2- 4 e 0. 0. 0.0746(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.6219(1) 1. 0 d
O5 O2- 4 e 0. 0. 0.1588(10) 1. 0 d
O6 O2- 8 g 0. 0.5 0.1975(3) 1. 0 d
O7 O2- 4 e 0. 0. 0.2311(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001695.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001695
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A mixed valent Keggin polyoxometallate involving molybdenum and tungsten
;
_journal_coden_ASTM MRBUAC
_journal_issue 9
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1075
_journal_page_last 1080
_journal_paper_doi 10.1016/0025-5408(95)00103-4
_journal_volume 30
_journal_year 1995
_chemical_formula_structural 'K6 (Mo3 W9 P O40) (H2 O)13'
_chemical_formula_sum 'H26 K6 Mo3 O53 P W9'
_chemical_name_systematic
;
Hexapotassium 40-oxotrimolybdononatungstophosphate 13-hydrate
;
_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 8
_cell_length_a 21.381(1)
_cell_length_b 21.381(1)
_cell_length_c 21.381(1)
_cell_volume 9774.3
_refine_ls_R_factor_all 0.03
_cod_database_code 1001695
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
W1 W6+ 96 k 0.36819(1) 0.36819(1) 0.24564(1) 0.75 0 d
Mo1 Mo6+ 96 k 0.36819(1) 0.36819(1) 0.24564(1) 0.25 0 d
P1 P5+ 8 c 0.25 0.25 0.25 1. 0 d
K1 K1+ 24 e 0.1880(2) 0. 0. 1. 0 d
K2 K1+ 24 d 0.25 0.25 0.5 1. 0 d
O1 O2- 96 k 0.4238(2) 0.4238(2) 0.2590(3) 1. 0 d
O2 O2- 96 k 0.3198(2) 0.3198(2) 0.0908(2) 1. 0 d
O3 O2- 96 k 0.3034(2) 0.3034(2) 0.3906(2) 1. 0 d
O4 O2- 32 f 0.2082(2) 0.2082(2) 0.2082(2) 1. 0 d
O5 O2- 24 e 0.335(1) 0. 0. 1. 2 d
O6 O2- 48 h 0. 0.3900(4) 0.3900(4) 1. 2 d
O7 O2- 192 l -1. -1. -1. 0.1667 0 dum
H1 H1+ 192 l -1. -1. -1. 1.083 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.750
Mo6+ 5.750
P5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1001696.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001696
loop_
_publ_author_name
'Crespin, M'
'Bassat, J M'
'Odier, P'
'Mouron, P'
'Choisnet, J'
_publ_section_title
;
Synthesis and crystallographic characterization of the mixed-valence
reduced nickelate La1.6 Sr0.4 (Ni(+I), Ni(+II)) O3.47
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 165
_journal_page_last 170
_journal_paper_doi 10.1016/0022-4596(90)90195-4
_journal_volume 84
_journal_year 1990
_chemical_formula_analytical 'La1.6 Sr0.4 Ni O3.47'
_chemical_formula_structural 'La1.6 Sr0.4 Ni O3.50'
_chemical_formula_sum 'La1.6 Ni O3.5 Sr0.4'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.6/0.4/1/3.50)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8728(6)
_cell_length_b 3.7242(6)
_cell_length_c 12.767(2)
_cell_volume 184.1
_refine_ls_R_factor_all 0.052
_cod_original_formula_sum 'La1.6 Ni O3.5 Sr.4'
_cod_database_code 1001696
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 i 0. 0. 0.3610(5) 0.8 0 d
Sr1 Sr2+ 4 i 0. 0. 0.3610(5) 0.2 0 d
Ni1 Ni1+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 i 0. 0. 0.173(2) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 0.85(2) 0 d
O3 O2- 2 d 0. 0.5 0. 0.65(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni1+ 1.400
O2- -2.000
|
1001697.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001697
loop_
_publ_author_name
'Caignaert, V'
'Retoux, R'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sr6 Nd3 Cu6 O17: an intergrowth of the "123"-phase and rock salt-type
structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 41
_journal_page_last 46
_journal_paper_doi 10.1016/0022-4596(91)90055-M
_journal_volume 91
_journal_year 1991
_chemical_formula_structural 'Sr6 Nd3 Cu6 O17'
_chemical_formula_sum 'Cu6 Nd3 O17 Sr6'
_chemical_name_systematic
;
Hexastrontium trineodymium pentacopper copper(III) oxide
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7547(1)
_cell_length_b 11.4882(4)
_cell_length_c 20.0976(7)
_cell_volume 866.9
_refine_ls_R_factor_all 0.048
_cod_database_code 1001697
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
Nd2 Nd3+ 4 g 0. 0.2989(4) 0. 0.56(16) 0 d
Sr1 Sr2+ 4 g 0. 0.2989(4) 0. 0.44(16) 0 d
Nd3 Nd3+ 4 i 0. 0. 0.1962(3) 0.44(16) 0 d
Sr2 Sr2+ 4 i 0. 0. 0.1962(3) 0.56(16) 0 d
Sr3 Sr2+ 8 l 0. 0.3231(4) 0.1772(2) 1. 0 d
Cu1 Cu2+ 4 i 0. 0. 0.5881(3) 1. 0 d
Cu2 Cu2+ 8 l 0. 0.3521(3) 0.6010(2) 1. 0 d
O1 O2- 8 l 0. 0.1610(5) 0.4154(2) 1. 0 d
O2 O2- 8 l 0. 0.1352(4) 0.0979(3) 1. 0 d
O3 O2- 4 i 0. 0. 0.6849(4) 1. 0 d
O4 O2- 8 l 0. 0.3495(5) 0.7013(2) 1. 0 d
O5 O2- 4 h 0. 0.3678(5) 0.5 1. 0 d
O6 O2- 4 f 0.3077(44) 0. 0.5 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Cu2+ 2.167
O2- -2.000
|
1001698.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001698
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Na2+x Nb6 P4 O26 : a novel niobium phosphate bronze isotypic of the m=3
member of the MPTBp family
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 245
_journal_page_last 252
_journal_paper_doi 10.1016/0022-4596(91)90101-M
_journal_volume 95
_journal_year 1991
_chemical_formula_structural 'Na2.667 Nb6 P4 O26'
_chemical_formula_sum 'Na2.667 Nb6 O26 P4'
_chemical_name_systematic
;
Sodium niobium phosphorus oxide (2.7/6/4/26)
;
_space_group_IT_number 18
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 3
_cell_length_a 19.80499(100)
_cell_length_b 14.3859(7)
_cell_length_c 5.3960(4)
_cell_volume 1537.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1001698
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 a 0. 0. 0.2640(6) 1. 0 d
Nb2 Nb5+ 4 c 0.33090(5) 0.97971(6) 0.2372(5) 1. 0 d
Nb3 Nb5+ 4 c 0.11669(5) 0.10021(6) 0.7647(4) 1. 0 d
Nb4 Nb5+ 4 c 0.43601(4) 0.09682(6) 0.7459(5) 1. 0 d
Nb5 Nb5+ 4 c 0.77765(6) 0.11139(6) 0.7414(4) 1. 0 d
P1 P5+ 4 c 0.2158(1) 0.1654(2) 0.264(1) 1. 0 d
P2 P5+ 4 c 0.5369(1) 0.1787(2) 0.253(1) 1. 0 d
P3 P5+ 4 c 0.8842(1) 0.1708(2) 0.2332(9) 1. 0 d
Na1 Na1+ 4 c 0.0587(3) 0.2161(4) 0.242(3) 1. 0 d
Na2 Na1+ 4 c 0.3779(4) 0.2060(5) 0.246(4) 1. 0 d
O1 O2- 4 c 0.0642(6) 0.0530(8) 0.023(3) 1. 0 d
O2 O2- 4 c -0.0453(4) 0.1262(6) 0.271(3) 1. 0 d
O3 O2- 4 c 0.0598(5) 0.0459(7) 0.517(2) 1. 0 d
O4 O2- 4 c 0.2595(4) 0.0781(5) 0.273(3) 1. 0 d
O5 O2- 4 c 0.3915(6) 0.0540(7) 0.474(2) 1. 0 d
O6 O2- 4 c 0.2765(6) -0.0931(6) 0.026(2) 1. 0 d
O7 O2- 4 c 0.4030(5) 0.8874(6) 0.214(2) 1. 0 d
O8 O2- 4 c 0.3714(5) 0.0546(7) -0.022(2) 1. 0 d
O9 O2- 4 c 0.2940(5) -0.0832(7) 0.536(2) 1. 0 d
O10 O2- 4 c 0.0626(4) 0.2218(5) 0.765(3) 1. 0 d
O11 O2- 4 c 0.1737(5) 0.1721(7) 0.493(2) 1. 0 d
O12 O2- 4 c 0.1686(6) 0.1680(7) 0.036(2) 1. 0 d
O13 O2- 4 c 0.1849(4) 0.0094(5) 0.757(4) 1. 0 d
O14 O2- 4 c 0.3910(5) 0.2242(6) 0.712(2) 1. 0 d
O15 O2- 2 b 0.5 0. 0.780(4) 1. 0 d
O16 O2- 4 c 0.4855(5) 0.1653(7) 0.054(2) 1. 0 d
O17 O2- 4 c 0.5085(5) 0.1655(7) 0.514(2) 1. 0 d
O18 O2- 4 c 0.7627(4) 0.2516(5) 0.725(2) 1. 0 d
O19 O2- 4 c 0.8577(5) 0.1543(6) -0.024(2) 1. 0 d
O20 O2- 4 c 0.8400(5) 0.1315(7) 0.441(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.889
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001699.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001699
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Phosphate niobium bronzes and bronzoids with the MPTBP structure: Na4
Nb8 P4 O32 and Na4-x Ax Nb7 M P4 O32 fourth members of the series Ax (P
O2)4 (Nb O3)2m
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1051
_journal_page_last 1057
_journal_paper_doi 10.1016/0025-5408(91)90088-4
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Na4 (Nb8 P4 O32)'
_chemical_formula_sum 'Na4 Nb8 O32 P4'
_chemical_name_systematic 'Tetrasodium tectooctaniobotetraphosphate(V)'
_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 90.33
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.635(1)
_cell_length_b 5.352(1)
_cell_length_c 17.967(5)
_cell_volume 638.0
_refine_ls_R_factor_all 0.06
_cod_database_code 1001699
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
Nb1 Nb5+ 2 a -0.0069(2) 0.25 0.12515(5) 1. 0 d
Nb2 Nb5+ 2 a 0.3396(2) 0.250(1) 0.96040(6) 1. 0 d
Nb3 Nb5+ 2 a 0.1596(2) 0.251(1) 0.46032(6) 1. 0 d
Nb4 Nb5+ 2 a 0.5065(2) 0.247(1) 0.62490(5) 1. 0 d
P1 P5+ 2 a 0.6901(5) 0.262(1) 0.8133(2) 1. 0 d
P2 P5+ 2 a 0.8091(5) 0.252(3) 0.3140(2) 1. 0 d
Na1 Na1+ 2 a 0.203(1) 0.243(4) 0.7826(4) 1. 0 d
Na2 Na1+ 2 a 0.297(1) 0.254(5) 0.2831(4) 1. 0 d
O1 O2- 2 a 0.789(2) 0.469(3) 0.0997(8) 1. 0 d
O2 O2- 2 a 0.881(2) 0.279(3) 0.2329(6) 1. 0 d
O3 O2- 2 a 0.862(2) -0.036(3) 0.0975(7) 1. 0 d
O4 O2- 2 a 0.226(3) 0.022(3) 0.1756(9) 1. 0 d
O5 O2- 2 a 0.159(2) 0.291(3) 0.0393(8) 1. 0 d
O6 O2- 2 a 0.142(3) 0.562(3) 0.1777(9) 1. 0 d
O7 O2- 2 a 0.508(3) 0.296(3) 0.8634(7) 1. 0 d
O8 O2- 2 a 0.542(2) 0.045(3) -0.0001(9) 1. 0 d
O9 O2- 2 a 0.340(2) 0.313(3) 0.5401(8) 1. 0 d
O10 O2- 2 a -0.007(2) 0.300(3) 0.3632(7) 1. 0 d
O11 O2- 2 a 0.363(2) 0.029(3) 0.4041(8) 1. 0 d
O12 O2- 2 a -0.048(2) 0.458(3) 0.4984(8) 1. 0 d
O13 O2- 2 a 0.292(2) 0.523(3) 0.3985(7) 1. 0 d
O14 O2- 2 a 0.615(2) 0.281(2) 0.7324(5) 1. 0 d
O15 O2- 2 a 0.271(3) 0.025(4) 0.6719(9) 1. 0 d
O16 O2- 2 a 0.357(3) 0.563(3) 0.6801(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001700.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001700
loop_
_publ_author_name
'Pham, A Q'
'Hervieu, H'
'Michel, C'
'Raveau, B'
_publ_section_title
;
A new member of the 2212-type family: the oxide Bi2 Ba2+x La1-x Cu2 O8+d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 321
_journal_page_last 327
_journal_paper_doi 10.1016/0921-4534(92)90417-B
_journal_volume 199
_journal_year 1992
_chemical_formula_structural 'Bi2 Ba2 (Ba0.3 La0.7) Cu2 O8'
_chemical_formula_sum 'Ba2.3 Bi2 Cu2 La0.7 O8'
_chemical_name_systematic
;
Bismuth barium lanthanum copper oxide (2/2.3/0.7/2/8)
;
_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 5.571(1)
_cell_length_b 5.583(1)
_cell_length_c 31.10399(400)
_cell_volume 967.4
_refine_ls_R_factor_all 0.069
_cod_original_formula_sum 'Ba2.3 Bi2 Cu2 La.7 O8'
_cod_database_code 1001700
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. 0.2049(2) 1. 0 d
Ba1 Ba2+ 8 i 0. 0. 0.6179(2) 1. 0 d
Ba2 Ba2+ 4 b 0. 0.5 0. 0.3 0 d
La1 La3+ 4 b 0. 0.5 0. 0.7 0 d
Cu1 Cu2+ 8 i 0. 0. 0.0569(6) 1. 0 d
O1 O2- 16 j 0.25 0.25 0.0572(14) 1. 0 d
O2 O2- 16 m 0. 0.148(16) 0.7047(38) 0.5 0 d
O3 O2- 8 i 0. 0. 0.1309(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
La3+ 3.000
Cu2+ 1.650
O2- -2.000
|
1001701.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001701
loop_
_publ_author_name
'Genouel, R'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Powder neutron diffraction study of the ordered oxygen-deficient
perovskites (La, Sr)8 Cu8-x Fex O20
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2181
_journal_page_last 2184
_journal_paper_doi 10.1021/cm00059a028
_journal_volume 7
_journal_year 1995
_chemical_formula_structural '(La4.4 Sr3.6) Cu6 Fe2 O20'
_chemical_formula_sum 'Cu6 Fe2 La4.4 O20 Sr3.6'
_chemical_name_systematic
;
Lanthanum strontium copper iron oxide (4.4/3.6/6/2/20)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.7480(3)
_cell_length_b 10.7480(3)
_cell_length_c 3.8976(2)
_cell_volume 450.2
_refine_ls_R_factor_all 0.028
_cod_database_code 1001701
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O2 0.0150(15) 0.0061(19) 0. 0.0150(15) 0. 0.0117(14)
O3 0.0084(9) 0.006(1) 0. 0.0084(9) 0. 0.0011(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
La1 La3+ 8 j 0.2571(1) 0.4726(1) 0.5 0.55 0 d
Sr1 Sr2+ 8 j 0.2571(1) 0.4726(1) 0.5 0.45 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 0.14 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 0.86 0 d
Cu2 Cu2+ 2 d 0.5 0. 0. 1. 0 d
Cu3 Cu2+ 4 g 0.2251(1) 0.7251(1) 0. 0.93 0 d
Fe2 Fe3+ 4 g 0.2251(1) 0.7251(1) 0. 0.07 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 2 c 0.5 0. 0.5 1. 0 d
O3 O2- 4 h 0.2202(2) 0.7202(2) 0.5 1. 0 d
O4 O2- 4 g 0.3768(2) 0.8768(2) 0. 1. 0 d
O5 O2- 8 i 0.1569(2) 0.0962(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.267
Fe3+ 3.000
O2- -2.000
|
1001702.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001702
loop_
_publ_author_name
'Genouel, R'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Powder neutron diffraction study of the ordered oxygen-deficient
perovskites (La, Sr)8 Cu8-x Fex O20
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2181
_journal_page_last 2184
_journal_paper_doi 10.1021/cm00059a028
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'La5.2 Sr2.8 Cu6.8 Fe1.2 O20'
_chemical_formula_sum 'Cu6.8 Fe1.2 La5.2 O20 Sr2.8'
_chemical_name_systematic
;
Lanthanum strontium copper iron oxide (5.2/2.8/6.8/1.2/20)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.7870(3)
_cell_length_b 10.7870(3)
_cell_length_c 3.8915(1)
_cell_volume 452.8
_refine_ls_R_factor_all 0.035
_cod_database_code 1001702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O2 0.0297(15) 0.0123(19) 0. 0.0297(15) 0. 0.0043(11)
O3 0.0182(9) 0.0092(10) 0. 0.0182(9) 0. 0.0041(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
La1 La3+ 8 j 0.2585(1) 0.4710(1) 0.5 0.65 0 d
Sr1 Sr2+ 8 j 0.2585(1) 0.4710(1) 0.5 0.35 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 0.4 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 0.6 0 d
Cu2 Cu2+ 2 d 0.5 0. 0. 1. 0 d
Cu3 Cu2+ 4 g 0.2225(1) 0.7225(1) 0. 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 2 c 0.5 0. 0.5 1. 0 d
O3 O2- 4 h 0.2195(1) 0.7195(1) 0.5 1. 0 d
O4 O2- 4 g 0.3768(2) 0.8768(2) 0. 1. 0 d
O5 O2- 8 i 0.1578(2) 0.0958(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.235
Fe3+ 3.000
O2- -2.000
|
1001703.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001703
loop_
_publ_author_name
'Genouel, R'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Powder neutron diffraction study of the ordered oxygen-deficient
perovskites (La, Sr)8 Cu8-x Fex O20
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2181
_journal_page_last 2184
_journal_paper_doi 10.1021/cm00059a028
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'La6.4 Sr1.6 Cu6.8 Fe1.2 O20'
_chemical_formula_sum 'Cu6.8 Fe1.2 La6.4 O20 Sr1.6'
_chemical_name_systematic
;
Lanthanum strontium copper iron oxide (6.4/1.6/6.8/1.2/20)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.8088(5)
_cell_length_b 10.8088(5)
_cell_length_c 3.8992(2)
_cell_volume 455.5
_refine_ls_R_factor_all 0.066
_cod_database_code 1001703
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O2 0.0516(36) 0.0029(11) 0. 0.0516(36) 0. 0.0067(24)
O3 0.0324(20) 0.0090(25) 0. 0.0324(20) 0. 0.0078(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 j 0.2582(2) 0.4707(2) 0.5 0.8 0 d
Sr1 Sr2+ 8 j 0.2582(2) 0.4707(2) 0.5 0.2 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 0.4 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 0.6 0 d
Cu2 Cu2+ 2 d 0.5 0. 0. 1. 0 d
Cu3 Cu2+ 4 g 0.2202(2) 0.7202(2) 0. 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 2 c 0.5 0. 0.5 1. 0 d
O3 O2- 4 h 0.2198(3) 0.7198(3) 0.5 1. 0 d
O4 O2- 4 g 0.3754(3) 0.8754(3) 0. 1. 0 d
O5 O2- 8 i 0.1611(3) 0.0928(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Cu2+ 2.059
Fe3+ 3.000
O2- -2.000
|
1001704.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001704
loop_
_publ_author_name
'Caignaert, V'
'Suard, E'
'Maignan, A'
'Simon, C'
'Raveau, B'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 515
_journal_page_last 520
_journal_volume 321
_journal_year 1995
_chemical_formula_structural '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum 'Ca0.2 Mn O3 Pr0.7 Sr0.1'
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4364(3)
_cell_length_b 5.4462(3)
_cell_length_c 7.6755(4)
_cell_volume 227.3
_cod_original_formula_sum 'Ca.2 Mn O3 Pr.7 Sr.1'
_cod_database_code 1001704
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
Pr1 Pr3+ 4 c 0.0056(7) 0.0306(3) 0.25 0.7 0 d
Ca1 Ca2+ 4 c 0.0056(7) 0.0306(3) 0.25 0.2 0 d
Sr1 Sr2+ 4 c 0.0056(7) 0.0306(3) 0.25 0.1 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0681(4) 0.4889(3) 0.25 1. 0 d
O2 O2- 8 d 0.7172(3) 0.2838(2) 0.0351(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001705.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001705.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001705
loop_
_publ_author_name
'Caignaert, V'
'Suard, E'
'Maignan, A'
'Simon, C'
'Raveau, B'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 515
_journal_page_last 520
_journal_volume 321
_journal_year 1995
_chemical_formula_structural '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum 'Ca0.2 Mn O3 Pr0.7 Sr0.1'
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4363(3)
_cell_length_b 5.4462(3)
_cell_length_c 7.6768(4)
_cell_volume 227.3
_cod_original_formula_sum 'Ca.2 Mn O3 Pr.7 Sr.1'
_cod_database_code 1001705
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
Pr1 Pr3+ 4 c 0.0056(7) 0.0306(3) 0.25 0.7 0 d
Ca1 Ca2+ 4 c 0.0056(7) 0.0306(3) 0.25 0.2 0 d
Sr1 Sr2+ 4 c 0.0056(7) 0.0306(3) 0.25 0.1 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0677(4) 0.4890(3) 0.25 1. 0 d
O2 O2- 8 d 0.7171(3) 0.2841(2) 0.0351(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001706.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001706
loop_
_publ_author_name
'Caignaert, V'
'Suard, E'
'Maignan, A'
'Simon, C'
'Raveau, B'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 515
_journal_page_last 520
_journal_volume 321
_journal_year 1995
_chemical_formula_structural '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum 'Ca0.2 Mn O3 Pr0.7 Sr0.1'
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4369(3)
_cell_length_b 5.4467(3)
_cell_length_c 7.6799(4)
_cell_volume 227.4
_cod_original_formula_sum 'Ca.2 Mn O3 Pr.7 Sr.1'
_cod_database_code 1001706
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
Pr1 Pr3+ 4 c 0.0057(7) 0.0304(3) 0.25 0.7 0 d
Ca1 Ca2+ 4 c 0.0057(7) 0.0304(3) 0.25 0.2 0 d
Sr1 Sr2+ 4 c 0.0057(7) 0.0304(3) 0.25 0.1 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0677(4) 0.4888(3) 0.25 1. 0 d
O2 O2- 8 d 0.7170(3) 0.2843(2) 0.0351(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001707.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001707
loop_
_publ_author_name
'Caignaert, V'
'Suard, E'
'Maignan, A'
'Simon, C'
'Raveau, B'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 515
_journal_page_last 520
_journal_volume 321
_journal_year 1995
_chemical_formula_structural '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum 'Ca0.2 Mn O3 Pr0.7 Sr0.1'
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4390(4)
_cell_length_b 5.4521(4)
_cell_length_c 7.6839(5)
_cell_volume 227.9
_cod_original_formula_sum 'Ca.2 Mn O3 Pr.7 Sr.1'
_cod_database_code 1001707
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
Pr1 Pr3+ 4 c 0.0053(7) 0.0309(3) 0.25 0.7 0 d
Ca1 Ca2+ 4 c 0.0053(7) 0.0309(3) 0.25 0.2 0 d
Sr1 Sr2+ 4 c 0.0053(7) 0.0309(3) 0.25 0.1 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0678(4) 0.4882(4) 0.25 1. 0 d
O2 O2- 8 d 0.7171(3) 0.2856(3) 0.0362(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001708.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001708
loop_
_publ_author_name
'Caignaert, V'
'Suard, E'
'Maignan, A'
'Simon, C'
'Raveau, B'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 515
_journal_page_last 520
_journal_volume 321
_journal_year 1995
_chemical_formula_structural '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum 'Ca0.2 Mn O3 Pr0.7 Sr0.1'
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4356(3)
_cell_length_b 5.4549(3)
_cell_length_c 7.6936(5)
_cell_volume 228.1
_cod_original_formula_sum 'Ca.2 Mn O3 Pr.7 Sr.1'
_cod_database_code 1001708
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
Pr1 Pr3+ 4 c 0.0060(7) 0.0290(3) 0.25 0.7 0 d
Ca1 Ca2+ 4 c 0.0060(7) 0.0290(3) 0.25 0.2 0 d
Sr1 Sr2+ 4 c 0.0060(7) 0.0290(3) 0.25 0.1 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0668(4) 0.4885(4) 0.25 1. 0 d
O2 O2- 8 d 0.7171(3) 0.2846(2) 0.0359(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ca2+ 2.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001709.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001709
loop_
_publ_author_name
'Perez, O'
'Leligny, H'
'Grebille, D'
'Labbe, Ph'
'Groult, D'
'Raveau, B'
_publ_section_title
;
X-ray investigation of the incommensurate modulated structure of Bi2+x
Sr3-x Fe2 O9+d
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 10003
_journal_page_last 10014
_journal_paper_doi 10.1088/0953-8984/7/50/030
_journal_volume 7
_journal_year 1995
_chemical_formula_analytical 'Bi2.31 Sr2.66 Fe2 O11'
_chemical_formula_structural 'Bi2 Sr2.591 Fe2 O11'
_chemical_formula_sum 'Bi2 Fe2 O11 Sr2.591'
_chemical_name_systematic 'Bismuth strontium iron oxide (2/2.6/2/11)'
_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 5.488(1)
_cell_length_b 5.475(1)
_cell_length_c 31.50899(500)
_cell_volume 946.7
_refine_ls_R_factor_all 0.064
_cod_database_code 1001709
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 Bi5+ 16 n 0.0221(6) 0. 0.2028 0.5 0 d
Sr1 Sr2+ 8 i 0.5 0. 0.1176(1) 0.7955(120) 0 d
Sr2 Sr2+ 4 b 0.5 0. 0. 1. 0 d
Fe1 Fe3+ 8 i 0. 0. 0.0607(2) 1. 0 d
O1 O2- 16 j 0.25 0.25 0.0668(6) 1. 0 d
O2 O2- 8 i 0. 0. 0.1389(10) 1. 0 d
O3 O2- 4 a 0. 0. 0. 1. 0 d
O4 O2- 16 n 0.6917(101) 0. 0.1973(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi5+ 5.000
Sr2+ 2.000
Fe3+ 3.409
O2- -2.000
|
1001710.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001710
loop_
_publ_author_name
'Rouillon, T'
'Caldes, M T'
'Genouel, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
An ordered oxygen deficient K2 Ni F4 structure: Pb2 Sr2 Cu Fe O6
;
_journal_coden_ASTM JMACEP
_journal_issue 8
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1163
_journal_page_last 1170
_journal_paper_doi 10.1039/jm9950501163
_journal_volume 5
_journal_year 1995
_chemical_formula_structural 'Pb2 Sr2 Cu Fe O6'
_chemical_formula_sum 'Cu Fe O6 Pb2 Sr2'
_chemical_name_systematic
;
Dilead distrontium copper(I) iron(III) oxide
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4604(3)
_cell_length_b 5.5227(3)
_cell_length_c 12.2112(6)
_cell_volume 368.2
_refine_ls_R_factor_all 0.06
_cod_database_code 1001710
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,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
Pb1 Pb2+ 4 l 0. 0.5 0.1446(2) 1. 0 d
Sr1 Sr2+ 4 k 0. 0. 0.3569(5) 1. 0 d
Fe1 Fe3+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 16 r 0.096(6) 0.079(7) 0.147(3) 0.25 0 d
O2 O2- 4 l 0. 0.5 0.332(3) 1. 0 d
O3 O2- 4 f 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Pb2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001711.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001711
loop_
_publ_author_name
'Rouillon, T'
'Caldes, M T'
'Genouel, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
An ordered oxygen deficient K2 Ni F4 structure: Pb2 Sr2 Cu Fe O6
;
_journal_coden_ASTM JMACEP
_journal_issue 8
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1163
_journal_page_last 1170
_journal_paper_doi 10.1039/jm9950501163
_journal_volume 5
_journal_year 1995
_chemical_formula_structural 'Pb2 Sr2 Cu Fe O6'
_chemical_formula_sum 'Cu Fe O6 Pb2 Sr2'
_chemical_name_systematic
;
Dilead distrontium copper(I) iron(III) oxide
;
_space_group_IT_number 30
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 30
_symmetry_space_group_name_Hall 'P -2ab 2'
_symmetry_space_group_name_H-M 'P 2 a n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4606(3)
_cell_length_b 5.5228(3)
_cell_length_c 12.2112(6)
_cell_volume 368.3
_refine_ls_R_factor_all 0.06
_cod_database_code 1001711
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
Pb1 Pb2+ 4 c 0. 0.506(1) 0.1445(2) 1. 0 d
Sr1 Sr2+ 4 c 0. -0.002(3) 0.3567(4) 1. 0 d
Fe1 Fe3+ 2 b 0.5 0. 0.5 1. 0 d
O1 O2- 4 c 0.108(6) -0.090(6) 0.145(3) 1. 0 d
O2 O2- 4 c 0. 0.5 0.332(3) 1. 0 d
O3 O2- 4 c 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Pb2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001712.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001712
loop_
_publ_author_name
'Rouillon, T'
'Caldes, M T'
'Genouel, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
An ordered oxygen deficient K2 Ni F4 structure: Pb2 Sr2 Cu Fe O6
;
_journal_coden_ASTM JMACEP
_journal_issue 8
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1163
_journal_page_last 1170
_journal_paper_doi 10.1039/jm9950501163
_journal_volume 5
_journal_year 1995
_chemical_formula_structural 'Pb2 Sr2 Cu Fe O6'
_chemical_formula_sum 'Cu Fe O6 Pb2 Sr2'
_chemical_name_systematic
;
Dilead distrontium copper(I) iron(III) oxide
;
_space_group_IT_number 26
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 26
_symmetry_space_group_name_Hall 'P -2 2a'
_symmetry_space_group_name_H-M 'P 21 a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4604(3)
_cell_length_b 5.5227(3)
_cell_length_c 12.2110(6)
_cell_volume 368.2
_refine_ls_R_factor_all 0.061
_cod_database_code 1001712
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
Cu1 Cu1+ 2 a 0.25 0.25 0. 1. 0 d
Pb1 Pb2+ 4 c 0.25 0.751(2) 0.1446(2) 1. 0 d
Sr1 Sr2+ 4 c 0.25 0.256(3) 0.3570(5) 1. 0 d
Fe1 Fe3+ 2 b 0.25 0.75 0.5 1. 0 d
O1 O2- 4 c 0.164(6) 0.176(6) 0.148(3) 1. 0 d
O2 O2- 4 c 0.25 0.75 0.333(3) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 1. 0 d
O4 O2- 2 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Pb2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1001713.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001713.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001713
loop_
_publ_author_name
'Ledain, S'
'Borel, M M'
'Leclaire, A'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A molybdenum V diphosphate involving Li O4 tetrahedra: Li Mo O P2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 260
_journal_page_last 267
_journal_paper_doi 10.1006/jssc.1995.1407
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Li (Mo P2 O8)'
_chemical_formula_sum 'Li Mo O8 P2'
_chemical_name_systematic 'Lithium tecto-molybdo(V)diphosphate(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 104.62(2)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 16.04599(400)
_cell_length_b 11.951(2)
_cell_length_c 9.937(2)
_cell_volume 1843.9
_refine_ls_R_factor_all 0.034
_cod_database_code 1001713
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 4 e 0.23712(7) 0.19528(9) 0.1878(1) 1. 0 d
Mo2 Mo5+ 4 e 0.57656(8) 0.21664(8) 0.1992(1) 1. 0 d
Mo3 Mo5+ 4 e 0.90907(7) 0.2023(1) 0.1932(1) 1. 0 d
P1 P5+ 4 e 0.1195(2) 0.2968(3) 0.3854(3) 1. 0 d
P2 P5+ 4 e 0.1595(2) 0.4500(3) 0.1895(4) 1. 0 d
P3 P5+ 4 e 0.4787(2) 0.4582(3) 0.1817(4) 1. 0 d
P4 P5+ 4 e 0.4419(2) 0.3008(3) 0.3816(4) 1. 0 d
P5 P5+ 4 e 0.3387(2) 0.0415(3) 0.7148(4) 1. 0 d
P6 P5+ 4 e 0.3767(2) 0.1741(3) 0.9715(4) 1. 0 d
Li1 Li1+ 4 e 0.022(2) 0.436(2) 0.902(3) 1. 0 d
Li2 Li1+ 4 e 0.212(2) 0.064(2) 0.439(3) 1. 0 d
Li3 Li1+ 4 e 0.355(2) 0.443(2) 0.903(3) 1. 0 d
O1 O2- 4 e 0.1542(7) 0.135(1) 0.079(1) 1. 0 d
O2 O2- 4 e 0.3140(7) 0.191(1) 0.061(1) 1. 0 d
O3 O2- 4 e 0.2846(6) 0.0538(9) 0.295(1) 1. 0 d
O4 O2- 4 e 0.1870(6) 0.2146(8) 0.355(1) 1. 0 d
O5 O2- 4 e 0.2051(7) 0.3546(9) 0.135(1) 1. 0 d
O6 O2- 4 e 0.3494(6) 0.2736(9) 0.324(1) 1. 0 d
O7 O2- 4 e 0.6643(8) 0.272(1) 0.302(1) 1. 0 d
O8 O2- 4 e 0.6309(5) 0.1934(8) 0.0412(9) 1. 0 d
O9 O2- 4 e 0.5002(5) 0.2141(8) 0.333(1) 1. 0 d
O10 O2- 4 e 0.5954(7) 0.051(1) 0.268(1) 1. 0 d
O11 O2- 4 e 0.5200(6) 0.3601(8) 0.124(1) 1. 0 d
O12 O2- 4 e 0.4652(6) 0.1427(9) 0.054(1) 1. 0 d
O13 O2- 4 e 0.8159(7) 0.1470(9) 0.110(1) 1. 0 d
O14 O2- 4 e 0.9692(6) 0.1905(9) 0.038(1) 1. 0 d
O15 O2- 4 e 0.9523(6) 0.0529(8) 0.283(1) 1. 0 d
O16 O2- 4 e 0.8735(6) 0.2235(8) 0.377(1) 1. 0 d
O17 O2- 4 e 0.8793(6) 0.3633(9) 0.149(1) 1. 0 d
O18 O2- 4 e 0.0307(6) 0.2707(9) 0.301(1) 1. 0 d
O19 O2- 4 e 0.1486(6) 0.4164(8) 0.340(1) 1. 0 d
O20 O2- 4 e 0.0707(6) 0.4723(8) 0.097(1) 1. 0 d
O21 O2- 4 e 0.4651(6) 0.4197(9) 0.329(1) 1. 0 d
O22 O2- 4 e 0.3981(8) 0.490(1) 0.085(1) 1. 0 d
O23 O2- 4 e 0.3373(7) 0.0736(9) 0.870(1) 1. 0 d
O24 O2- 4 e 0.2504(7) 0.0120(9) 0.634(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Li1+ 1.000
O2- -2.000
|
1001714.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001714
loop_
_publ_author_name
'Caignaert, V'
'Domenges, B'
'Raveau, B'
_publ_section_title
;
Synthesis and structure of a new oxycarbonate, Sr5 Mn4 C O3 O10,
closely related to the perovskite structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 289
_journal_paper_doi 10.1006/jssc.1995.1410
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Sr5 Mn4 (C O3) O10'
_chemical_formula_sum 'C Mn4 O13 Sr5'
_chemical_name_systematic
;
Pentastrontium tetramanganese(III) carbonate decaoxide
;
_space_group_IT_number 83
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 83
_symmetry_space_group_name_Hall '-P 4'
_symmetry_space_group_name_H-M 'P 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.7949(2)
_cell_length_b 8.7949(2)
_cell_length_c 3.7848(1)
_cell_volume 292.8
_refine_ls_R_factor_all 0.061
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Mn4 O13 Sr5'
to 'C Mn4 O13 Sr5'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1001714
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 1 a 0. 0. 0. 1. 0 d
Sr2 Sr2+ 4 j 0.1783(2) 0.3886(3) 0. 1. 0 d
Mn1 Mn3+ 4 k 0.3009(4) 0.0983(5) 0.5 1. 0 d
O1 O2- 4 j 0.3156(12) 0.1284(14) 0. 1. 0 d
O2 O2- 2 f 0.5 0. 0.5 1. 0 d
O3 O2- 4 k 0.1078(14) 0.2032(14) 0.5 1. 0 d
C1 C4+ 1 d 0.5 0.5 0.5 1. 0 d
O4 O2- 4 k 0.430(4) 0.390(4) 0.5 0.75 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Mn3+ 3.000
O2- -2.000
C4+ 4.000
|
1001715.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001715
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A mixed-valent molybdenotungsten monophosphate with a tunnel structure
: Nax (Mo, W)2 O3 (P O4)2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 353
_journal_page_last 357
_journal_paper_doi 10.1006/jssc.1995.1419
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Na0.75 (Mo1.17 W0.83 O3) (P O4)2'
_chemical_formula_sum 'Mo1.17 Na0.75 O11 P2 W0.83'
_chemical_name_systematic
;
Sodium molybdenum tungsten oxide phosphate (0.75/1.17/0.83/3/2)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.29(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.200(1)
_cell_length_b 6.369(1)
_cell_length_c 9.123(1)
_cell_volume 401.6
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Mo1.17 Na.75 O11 P2 W.83'
_cod_database_code 1001715
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 e 0.1099(1) 0.25 0.20000(9) 0.58 0 d
Mo1 Mo6+ 2 e 0.1099(1) 0.25 0.20000(9) 0.42 0 d
W2 W6+ 2 e 0.3115(1) 0.25 0.6345(1) 0.25 0 d
Mo2 Mo5+ 2 e 0.3115(1) 0.25 0.6345(1) 0.75 0 d
P1 P5+ 2 e 0.4117(5) 0.75 0.6106(4) 1. 0 d
P2 P5+ 2 e 0.0167(5) 0.75 0.1738(4) 1. 0 d
Na1 Na1+ 4 f 0.481(5) 0.594(5) 0.959(4) 0.1875 0 d
Na2 Na1+ 4 f 0.391(5) 0.496(5) 0.018(4) 0.1875 0 d
O1 O2- 2 e 0.864(1) 0.25 0.128(1) 1. 0 d
O2 O2- 2 e 0.132(1) 0.25 0.394(1) 1. 0 d
O3 O2- 4 f 0.149(1) 0.556(1) 0.184(1) 1. 0 d
O4 O2- 2 e 0.144(1) 0.25 -0.026(1) 1. 0 d
O5 O2- 2 e 0.419(1) 0.25 0.247(1) 1. 0 d
O6 O2- 2 e 0.454(2) 0.25 0.816(1) 1. 0 d
O7 O2- 2 e 0.067(1) 0.25 0.690(1) 1. 0 d
O8 O2- 4 f 0.283(1) 0.557(1) 0.607(1) 1. 0 d
O9 O2- 2 e 0.523(1) 0.25 0.535(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 6.000
Mo5+ 5.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001716.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001716
loop_
_publ_author_name
'Letouze, F'
'Martin, C'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Stabilization of new superconducting thallium cuprates and
oxycarbonates by molybdenum
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 33
_journal_page_last 43
_journal_paper_doi 10.1016/0921-4534(95)00561-7
_journal_volume 254
_journal_year 1995
_chemical_formula_structural '(Tl0.8 Mo0.2) Sr2 Cu O5'
_chemical_formula_sum 'Cu Mo0.2 O5 Sr2 Tl0.8'
_chemical_name_systematic
;
Thallium molybdenum strontium copper oxide (0.8/0.2/2/1/5)
;
_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 3.7511(1)
_cell_length_b 3.7511(1)
_cell_length_c 8.939(1)
_cell_volume 125.8
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'Cu Mo.2 O5 Sr2 Tl.8'
_cod_database_code 1001716
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 m 0.061(4) 0. 0.5 0.2 0 d
Mo1 Mo3+ 4 m 0.061(4) 0. 0.5 0.05 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2034(2) 1. 0 d
O1 O2- 4 o 0.628(9) 0.5 0.5 0.25 0 d
O2 O2- 2 f 0.5 0. 0. 1. 0 d
O3 O2- 2 g 0. 0. 0.278(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Mo3+ 3.000
Cu3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1001717.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001717
loop_
_publ_author_name
'Letouze, F'
'Martin, C'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Stabilization of new superconducting thallium cuprates and
oxycarbonates by molybdenum
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 33
_journal_page_last 43
_journal_paper_doi 10.1016/0921-4534(95)00561-7
_journal_volume 254
_journal_year 1995
_chemical_formula_structural '(Tl0.8 Mo0.2) Sr4 Cu2 (C O3) O7'
_chemical_formula_sum 'C Cu2 Mo0.2 O10 Sr4 Tl0.8'
_chemical_name_systematic
;
Thallium molybdenum strontium copper carbonate oxide (0.8/0.2/4/2/1/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8251(2)
_cell_length_b 3.8251(2)
_cell_length_c 16.42899(100)
_cell_volume 240.4
_refine_ls_R_factor_all 0.079
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu2 Mo0.2 O10 Sr4 Tl0.8' to 'C Cu2 Mo0.2 O10 Sr4 Tl0.8'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu2 Mo.2 O10 Sr4 Tl.8'
_cod_database_code 1001717
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0.077(1) 0. 0. 0.2 0 d
Mo1 Mo3+ 4 l 0.077(1) 0. 0. 0.05 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1590(2) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.374(2) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.2655(2) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 4 n 0.617(5) 0.5 0. 0.25 0 d
O2 O2- 4 i 0.5 0. 0.2688(6) 1. 0 d
O3 O2- 2 g 0. 0. 0.1196(9) 1. 0 d
O4 O2- 8 s 0.134(7) 0. 0.425(1) 0.25 0 d
O5 O2- 4 m 0.355(10) 0. 0.5 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Mo3+ 3.000
Sr2+ 2.000
Cu2+ 2.500
C4+ 4.000
O2- -2.000
|
1001718.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001718
loop_
_publ_author_name
'Boullay, P'
'Hervieu, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Single crystal and HREM study of the "Bi-Sr" stabilized Ba Mn O3 9R
polytype
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 35
_journal_page_last 42
_journal_paper_doi 10.1016/S0025-5408(96)00169-9
_journal_volume 32
_journal_year 1997
_chemical_formula_structural 'Ba (Mn O3)'
_chemical_formula_sum 'Ba Mn O3'
_chemical_name_systematic 'Barium manganate(IV)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 9
_cell_length_a 5.663(1)
_cell_length_b 5.663(1)
_cell_length_c 20.95499(300)
_cell_volume 582.0
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1001718
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 6 c 0. 0. 0.21859(3) 1. 0 d
Mn1 Mn4+ 3 b 0. 0. 0.5 1. 0 d
Mn2 Mn4+ 6 c 0. 0. 0.38145(7) 1. 0 d
O1 O2- 18 h 0.1489(4) 0.8511(4) 0.5584(2) 1. 0 d
O2 O2- 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn4+ 4.000
O2- -2.000
|
1001719.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001719.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001719
loop_
_publ_author_name
'Boullay, P'
'Domenges, B'
'Hervieu, M'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Evidence for the first misfit layer oxide Tl0.41 (Sr0.9 O)1.12 Co O2
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 1482
_journal_page_last 1489
_journal_paper_doi 10.1021/cm9601446
_journal_volume 8
_journal_year 1996
_chemical_formula_structural 'Tl0.41 (Sr0.9 O)1.111 Co O2'
_chemical_formula_sum 'Co O3.111 Sr0.9999 Tl0.41'
_chemical_name_systematic
;
Thallium strontium cobalt oxide (0.41/1/1/3.11)
;
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 97.76
_cell_angle_gamma 90
_cell_formula_units_Z 18
_cell_length_a 4.95
_cell_length_b 25.18999
_cell_length_c 11.66
_cell_volume 1440.6
_cod_original_formula_sum 'Co O3.111 Sr.9999 Tl.41'
_cod_database_code 1001719
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 a 0.025 0. 0.89 0.9 0 d
Sr2 Sr2+ 4 b 0.025 0.2 0.89 0.9 0 d
Sr3 Sr2+ 4 b 0.025 0.4 0.89 0.9 0 d
Sr4 Sr2+ 2 a 0.025 0.5 0.11 0.9 0 d
Sr5 Sr2+ 4 b 0.025 0.7 0.11 0.9 0 d
Sr6 Sr2+ 4 b 0.025 0.9 0.11 0.9 0 d
Co1 Co4+ 2 a 0. 0. 0.5 1. 0 d
Co2 Co4+ 4 b 0. 0.111 0.5 1. 0 d
Co3 Co4+ 4 b 0. 0.222 0.5 1. 0 d
Co4 Co4+ 4 b 0. 0.333 0.5 1. 0 d
Co5 Co4+ 4 b 0. 0.444 0.5 1. 0 d
Tl1 Tl1+ 2 a 0.4 0. 0.71 0.615 0 d
Tl2 Tl1+ 4 b 0.4 0.222 0.71 0.615 0 d
Tl3 Tl1+ 2 a 0.45 0.5 0.28 0.615 0 d
Tl4 Tl1+ 4 b 0.45 0.7225 0.28 0.615 0 d
O1 O2- 2 a 0.02 0. 0.11 1. 0 d
O2 O2- 4 b 0.02 0.2 0.11 1. 0 d
O3 O2- 4 b 0.02 0.4 0.11 1. 0 d
O4 O2- 2 a 0.02 0.5 0.89 1. 0 d
O5 O2- 4 b 0.02 0.7 0.89 1. 0 d
O6 O2- 4 b 0.02 0.9 0.89 1. 0 d
O7 O2- 2 a 0.3 0. 0.4 1. 0 d
O8 O2- 4 b 0.3 0.111 0.4 1. 0 d
O9 O2- 4 b 0.3 0.222 0.4 1. 0 d
O10 O2- 4 b 0.3 0.333 0.4 1. 0 d
O11 O2- 4 b 0.3 0.444 0.4 1. 0 d
O12 O2- 4 b 0.2 0.0555 0.6 1. 0 d
O13 O2- 4 b 0.2 0.1665 0.6 1. 0 d
O14 O2- 4 b 0.2 0.2775 0.6 1. 0 d
O15 O2- 4 b 0.2 0.3885 0.6 1. 0 d
O16 O2- 2 a 0.2 0.5 0.6 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Co4+ 3.820
Tl1+ 1.000
O2- -2.000
|
1001720.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001720
loop_
_publ_author_name
'Choisnet, J.'
'Nguyen, N.'
'Groult, D.'
'Raveau, B.'
_publ_section_title
;De nouveaux oxydes a reseau forme d'octahedres NbO6 (TaO6) et de groupes
Si2O7: Les phases A3Ta6Si4O26 (A = Ba,Sr) et K6M6Si4O26 (M = Nb,Ta) Locality:
synthetic
;
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 887
_journal_page_last 894
_journal_paper_doi 10.1016/0025-5408(76)90160-4
_journal_volume 11
_journal_year 1976
_chemical_formula_structural 'Ba3 Nb6 Si4 O26'
_chemical_formula_sum 'Ba3 Nb6 O26 Si4'
_chemical_name_mineral Belkovite
_chemical_name_systematic 'Barium niobate silicate *'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 8.981
_cell_length_b 8.981
_cell_length_c 7.84
_cell_volume 547.6
_exptl_crystal_density_meas 4.56
_refine_ls_R_factor_all 0.046
_cod_database_code 1001720
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 g 0.593 0. 0.5 1. 0 d
Nb1 Nb5+ 6 i 0.238 0. 0.239 1. 0 d
Si1 Si4+ 4 h 0.3333 0.6667 0.203 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 3 f 0.273 0. 0. 1. 0 d
O3 O2- 6 i 0.819 0. 0.236 1. 0 d
O4 O2- 12 l 0.489 0.183 0.284 1. 0 d
O5 O2- 3 g 0.227 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001721.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001721
loop_
_publ_author_name
'Nguyen, N'
'Choisnet, J'
'Raveau, B'
_publ_section_title 'Silicates synthetiques a structure milarite'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 9
_journal_paper_doi 10.1016/0022-4596(80)90395-3
_journal_volume 34
_journal_year 1980
_chemical_compound_source synthetic
_chemical_formula_structural 'K2 Mg3 Fe2 Si12 O30'
_chemical_formula_sum 'Fe2 K2 Mg3 O30 Si12'
_chemical_name_mineral Chayesite
_chemical_name_systematic
;
Dipotassium trimagnesium diiron closo-30-oxododecasilicate
;
_space_group_IT_number 192
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 192
_symmetry_space_group_name_Hall '-P 6 2c'
_symmetry_space_group_name_H-M 'P 6/m c c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 10.22
_cell_length_b 10.22
_cell_length_c 14.176
_cell_volume 1282.3
_refine_ls_R_factor_all 0.076
_cod_database_code 1001721
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,1/2+z
x-y,-y,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,-z
y,y-x,-z
x-y,x,-z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,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
K1 K1+ 2 a 0. 0. 0.25 1. 0 d
K2 K1+ 4 d 0.3333 0.6667 0. 0.5 0 d
Mg1 Mg2+ 4 c 0.3333 0.6667 0.25 0.8 0 d
Mg2 Mg2+ 6 f 0.5 0. 0.25 0.4667 0 d
Fe1 Fe2+ 4 c 0.3333 0.6667 0.25 0.2 0 d
Fe2 Fe2+ 6 f 0.5 0. 0.25 0.5333 0 d
Si1 Si4+ 24 m 0.763 0.11 0.114 1. 0 d
O1 O2- 12 l 0.738 0.116 0. 1. 0 d
O2 O2- 24 m 0.936 0.207 0.136 1. 0 d
O3 O2- 24 m 0.651 0.152 0.166 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mg2+ 2.000
Fe2+ 2.000
Si4+ 4.000
O2- -2.000
|
1001722.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001722
loop_
_publ_author_name
'Fauquier, D'
'Gasperin, M'
_publ_section_title
;
Synthese de monocristaux et etude structurale de La Nb Ti O6
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 258
_journal_page_last 259
_journal_volume 93
_journal_year 1970
_chemical_compound_source synthetic
_chemical_formula_structural 'La Nb Ti O6'
_chemical_formula_sum 'La Nb O6 Ti'
_chemical_name_mineral 'Aeschynite (La)'
_chemical_name_systematic 'Lanthanum niobium titanium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.934
_cell_length_b 7.572
_cell_length_c 5.446
_cell_volume 450.9
_refine_ls_R_factor_all 0.11
_cod_database_code 1001722
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.0421 0.25 0.5403 1. 0 d
Nb1 Nb5+ 8 d 0.1445 -0.0057 0.0362 0.5 0 d
Ti1 Ti4+ 8 d 0.1445 -0.0057 0.0362 0.5 0 d
O1 O2- 8 d -0.026 0.033 0.228 1. 0 d
O2 O2- 8 d 0.21 0.051 0.374 1. 0 d
O3 O2- 4 c 0.144 0.25 -0.019 1. 0 d
O4 O2- 4 c 0.128 -0.25 0.126 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001723.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001723.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001723
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_compound_source synthetic
_chemical_formula_structural 'Ba0.4 H1.2 Ta2 O6 H2 O'
_chemical_formula_sum 'Ba0.4 H3.2 O7 Ta2'
_chemical_name_mineral Bariomicrolite
_chemical_name_systematic
;
Barium hydrogen tantalum oxide hydrate (0.4/1.2/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.589(5)
_cell_length_b 10.589(5)
_cell_length_c 10.589(5)
_cell_volume 1187.3
_exptl_crystal_density_meas 5.88
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3.2 Ba.4 O7 Ta2'
_cod_database_code 1001723
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
Ba1 Ba2+ 16 d 0.5 0.5 0.5 0.2 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.313(1) 0.125 0.125 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 3.2 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Ba2+ 2.000
O2- -2.000
H1+ 1.000
|
1001724.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001724
loop_
_publ_author_name
'Lamire, M'
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Ba2 P8 W32 O112: Structural study in comparison with the K and Rb
diphosphate tungsten bronzes with hexagonal tunnels
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 342
_journal_page_last 348
_journal_paper_doi 10.1016/0022-4596(87)90241-6
_journal_volume 71
_journal_year 1987
_chemical_formula_structural 'Ba2 P8 W32 O112'
_chemical_formula_sum 'Ba2 O112 P8 W32'
_chemical_name_systematic 'Barium diphosphate 32-tungstate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-A 2y'
_symmetry_space_group_name_H-M 'A 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 114.739(6)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 17.90999(200)
_cell_length_b 7.480(2)
_cell_length_c 17.06059(90)
_cell_volume 2075.8
_refine_ls_R_factor_all 0.038
_cod_database_code 1001724
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.071(3) 0. 0.022(2) 0.008(1) 0. 0.016(2)
W1 0.0038(2) -0.0016(9) 0.0026(2) 0.0040(2) 0.0001(7) 0.0040(3)
W2 0.0035(2) -0.001(1) 0.0021(2) 0.0099(3) -0.0013(8) 0.0029(3)
W3 0.0054(2) -0.001(1) 0.0037(2) 0.0027(2) 0.0004(7) 0.0058(3)
W4 0.0067(2) .000(1) 0.0048(2) 0.0023(2) .0000(8) 0.0076(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 d 0.5 0.5 0.5 1. 0 d
W1 W6+ 8 j 0.25747(3) 0.2491(2) 0.35697(4) 1. 0 d
W2 W6+ 8 j 0.35709(4) 0.2477(3) 0.60271(4) 1. 0 d
W3 W6+ 8 j 0.14923(4) 0.2509(2) 0.61269(4) 1. 0 d
W4 W6+ 8 j 0.05191(4) 0.2505(2) 0.37058(5) 1. 0 d
P1 P5+ 8 j 0.4346(3) 0.2020(7) 0.3261(3) 1. 0 d
O1 O2- 8 j 0.2605(8) 0.230(3) 0.6063(9) 1. 0 d
O2 O2- 4 i 0.271(2) 0. 0.357(2) 1. 0 d
O3 O2- 4 i 0.279(2) 0.5 0.383(2) 1. 0 d
O4 O2- 4 i 0.055(3) 0.5 0.361(3) 1. 0 d
O5 O2- 4 i 0.056(2) 0. 0.381(2) 1. 0 d
O6 O2- 4 i 0.432(4) 0. 0.342(4) 1. 0 d
O7 O2- 8 j 0.4791(8) 0.224(2) 0.1151(9) 1. 0 d
O8 O2- 8 j 0.1638(8) 0.234(3) 0.3700(9) 1. 0 d
O9 O2- 8 j 0.326(1) 0.228(3) 0.490(1) 1. 0 d
O10 O2- 4 i 0.169(2) 0. 0.131(2) 1. 0 d
O11 O2- 4 i 0.150(2) 0.5 0.110(2) 1. 0 d
O12 O2- 4 i 0.362(2) 0.5 0.602(2) 1. 0 d
O13 O2- 4 i 0.382(2) 0. 0.626(2) 1. 0 d
O14 O2- 8 j 0.0525(8) 0.233(3) 0.1247(9) 1. 0 d
O15 O2- 8 j 0.3772(9) 0.285(2) 0.362(1) 1. 0 d
O16 O2- 8 j 0.2152(9) 0.277(2) 0.243(1) 1. 0 d
O17 O2- 8 j 0.413(1) 0.216(3) 0.236(1) 1. 0 d
O18 O2- 8 j 0.103(1) 0.281(2) 0.495(1) 1. 0 d
O19 O2- 4 e 0. 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
W6+ 5.625
P5+ 5.000
O2- -2.000
|
1001725.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001725
loop_
_publ_author_name
'Martin, C'
'Letouze, F'
'Maignan, A'
'Seshadri, R'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
The superconducting copper oxychromate Tl3 (Cr O4) Sr8 Cu4 O16 : long-
range ordering between thallium and chromium
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 865
_journal_page_last 873
_journal_paper_doi 10.1021/cm950473i
_journal_volume 8
_journal_year 1996
_chemical_formula_structural 'Tl3 (Cr O4) Sr8 Cu4 O16'
_chemical_formula_sum 'Cr Cu4 O20 Sr8 Tl3'
_chemical_name_systematic
;
Thallium chromate strontium coppper oxide (3/1/8/4/16)
;
_space_group_IT_number 38
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 38
_symmetry_space_group_name_Hall 'A 2 -2'
_symmetry_space_group_name_H-M 'A m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.778(1)
_cell_length_b 15.244(1)
_cell_length_c 17.67699(100)
_cell_volume 1018.1
_refine_ls_R_factor_all 0.08
_cod_database_code 1001725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-x,1/2+y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 d 0. 0.218(1) 0. 1. 0 d
Tl2 Tl3+ 2 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 2 a 0. 0. 0.5 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0.7471(7) 1. 0 d
Cu2 Cu2+ 2 a 0. 0. 0.2529(7) 1. 0 d
Cu3 Cu2+ 4 d 0. 0.25 0.25 1. 0 d
Sr1 Sr2+ 4 e 0.5 0.121(4) 0.1523(3) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.366(4) 0.1474(3) 1. 0 d
Sr3 Sr2+ 4 e 0.5 0.134(4) 0.3526(3) 1. 0 d
Sr4 Sr2+ 4 e 0.5 0.378(4) 0.3477(3) 1. 0 d
O1 O2- 2 b 0.5 0. 0.267(2) 1. 0 d
O2 O2- 2 b 0.5 0. 0.733(2) 1. 0 d
O3 O2- 4 e 0.5 0.25 0.25 1. 0 d
O4 O2- 4 d 0. 0.125 0.2562(2) 1. 0 d
O5 O2- 4 d 0. 0.125 0.7438(2) 1. 0 d
O6 O2- 2 a 0. 0. 0.102(2) 1. 0 d
O7 O2- 2 a 0. 0. 0.430(2) 1. 0 d
O8 O2- 2 a 0. 0. 0.570(2) 1. 0 d
O9 O2- 2 a 0. 0. 0.898(2) 1. 0 d
O10 O2- 4 d 0. 0.25 0.108(1) 1. 0 d
O11 O2- 4 d 0. 0.25 0.892(1) 1. 0 d
O12 O2- 4 e 0.5 0.125 0. 1. 0 d
O13 O2- 4 e 0.5 0.109(3) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cr6+ 6.000
Cu2+ 2.250
Sr2+ 2.000
O2- -2.000
|
1001726.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001726.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001726
loop_
_publ_author_name
'Guesdon, A.'
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the \a-K~2~Mo~2~O~3~(PO~4~)~2~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 385
_journal_page_last 396
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'K0.425 Cs1.5 Mo2 O3 (P O4)2'
_chemical_formula_sum 'Cs1.5 K0.425 Mo2 O11 P2'
_chemical_name_systematic
;
Potassium caesium molybdenum oxide phosphate (0.4/1.5/2/3/2)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.48(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.159(5)
_cell_length_b 10.103(3)
_cell_length_c 10.003(2)
_cell_volume 1012.7
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'Cs1.5 K.425 Mo2 O11 P2'
_cod_database_code 1001726
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 0.3395(3) 0.0772(3) 0.1254(3) 1. 0 d
Mo2 Mo5+ 4 e 0.0868(3) 0.3228(3) 0.1394(3) 1. 0 d
P1 P5+ 4 e 0.4026(9) 0.3620(9) 0.3213(9) 1. 0 d
P2 P5+ 4 e 0.1209(9) 0.0668(9) 0.3414(9) 1. 0 d
K1 K1+ 2 a 0. 0. 0. 0.85 0 d
Cs1 Cs1+ 4 e 0.7522(3) 0.1974(2) 0.2625(3) 1. 0 d
Cs2 Cs1+ 4 e 0.5043(8) 0.0262(5) 0.5007(9) 0.5 0 d
O1 O2- 4 e 0.276(2) -0.056(2) 0.046(2) 1. 0 d
O2 O2- 4 e 0.430(2) 0.161(2) -0.025(2) 1. 0 d
O3 O2- 4 e 0.253(2) 0.031(2) 0.296(2) 1. 0 d
O4 O2- 4 e 0.513(2) -0.024(2) 0.213(2) 1. 0 d
O5 O2- 4 e 0.194(2) 0.192(2) 0.089(2) 1. 0 d
O6 O2- 4 e 0.444(2) 0.234(2) 0.253(2) 1. 0 d
O7 O2- 4 e -0.057(2) 0.267(2) 0.051(2) 1. 0 d
O8 O2- 4 e -0.010(2) 0.476(3) 0.226(2) 1. 0 d
O9 O2- 4 e 0.139(2) 0.453(2) .000(2) 1. 0 d
O10 O2- 4 e 0.074(2) 0.211(2) 0.311(2) 1. 0 d
O11 O2- 4 e 0.256(3) 0.400(2) 0.266(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.037
P5+ 5.000
K1+ 1.000
Cs1+ 1.000
O2- -2.000
|
1001727.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001727.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001727
loop_
_publ_author_name
'Guesdon, A.'
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the \a-K~2~Mo~2~O~3~(PO~4~)~2~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 385
_journal_page_last 396
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'K Cs Mo2 O3 (P O4)2'
_chemical_formula_sum 'Cs K Mo2 O11 P2'
_chemical_name_systematic
;
Potassium caesium dimolybdenum trioxide bis(phosphate(V))
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.59(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.121(1)
_cell_length_b 10.154(2)
_cell_length_c 9.820(1)
_cell_volume 992.0
_refine_ls_R_factor_all 0.033
_cod_database_code 1001727
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 0.34300(5) 0.07295(5) 0.13259(5) 1. 0 d
Mo2 Mo5+ 4 e 0.08681(4) 0.31723(5) 0.13985(5) 1. 0 d
P1 P5+ 4 e 0.4047(1) 0.3587(2) 0.3256(2) 1. 0 d
P2 P5+ 4 e 0.1244(1) 0.0604(2) 0.3484(2) 1. 0 d
K1 K1+ 2 a 0. 0. 0. 1. 0 d
Cs1 Cs1+ 4 e 0.75072(5) 0.19316(5) 0.25759(5) 1. 0 d
K2 K1+ 4 e 0.5001(5) 0.0301(5) 0.4977(5) 0.5 0 d
O1 O2- 4 e 0.2763(5) -0.0612(5) 0.0448(6) 1. 0 d
O2 O2- 4 e 0.4408(5) 0.1476(5) -0.0145(5) 1. 0 d
O3 O2- 4 e 0.2624(4) 0.0261(5) 0.3114(5) 1. 0 d
O4 O2- 4 e 0.5137(5) -0.0292(5) 0.2263(5) 1. 0 d
O5 O2- 4 e 0.1998(4) 0.1895(5) 0.0872(5) 1. 0 d
O6 O2- 4 e 0.4433(5) 0.2263(5) 0.2669(5) 1. 0 d
O7 O2- 4 e -0.0604(5) 0.2620(5) 0.0466(6) 1. 0 d
O8 O2- 4 e -0.0169(5) 0.4642(5) 0.2271(5) 1. 0 d
O9 O2- 4 e 0.1400(4) 0.4540(4) 0.0066(5) 1. 0 d
O10 O2- 4 e 0.0762(5) 0.2014(4) 0.3079(5) 1. 0 d
O11 O2- 4 e 0.2576(4) 0.3917(5) 0.2779(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
Cs1+ 1.000
O2- -2.000
|
1001728.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001728.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001728
loop_
_publ_author_name
'Guesdon, A.'
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the \a-K~2~Mo~2~O~3~(PO~4~)~2~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 385
_journal_page_last 396
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'K1.26 Cs0.74 Mo2 O3 (P O4)2'
_chemical_formula_sum 'Cs0.74 K1.26 Mo2 O11 P2'
_chemical_name_systematic
;
Potassium caesium molybdenum oxide phosphate (1.3/0.7/2/3/2)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.25(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.080(1)
_cell_length_b 10.146(1)
_cell_length_c 9.830(1)
_cell_volume 989.3
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'Cs.74 K1.26 Mo2 O11 P2'
_cod_database_code 1001728
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 0.3437(1) 0.0748(1) 0.1329(1) 1. 0 d
Mo2 Mo5+ 4 e 0.0847(1) 0.3174(1) 0.1405(1) 1. 0 d
P1 P5+ 4 e 0.4028(3) 0.3615(4) 0.3235(4) 1. 0 d
P2 P5+ 4 e 0.1259(3) 0.0620(4) 0.3497(3) 1. 0 d
K1 K1+ 4 e 0.7508(1) 0.1930(1) 0.2596(1) 0.26 0 d
Cs1 Cs1+ 4 e 0.7508(1) 0.1930(1) 0.2596(1) 0.74 0 d
K2 K1+ 2 a 0. 0. 0. 1. 0 d
K3 K1+ 4 e 0.5006(9) 0.0395(8) 0.4993(9) 0.5 0 d
O1 O2- 4 e 0.2789(9) -0.063(1) 0.050(1) 1. 0 d
O2 O2- 4 e 0.4396(9) 0.1491(9) -0.017(1) 1. 0 d
O3 O2- 4 e 0.2640(9) 0.0300(9) 0.313(1) 1. 0 d
O4 O2- 4 e 0.5179(9) -0.0223(9) 0.2259(9) 1. 0 d
O5 O2- 4 e 0.1984(9) 0.190(1) 0.0897(9) 1. 0 d
O6 O2- 4 e 0.4436(8) 0.2305(9) 0.2624(9) 1. 0 d
O7 O2- 4 e -0.0622(9) 0.262(1) 0.049(1) 1. 0 d
O8 O2- 4 e -0.0194(9) 0.4658(9) 0.226(1) 1. 0 d
O9 O2- 4 e 0.1359(9) 0.4552(9) 0.007(1) 1. 0 d
O10 O2- 4 e 0.0732(8) 0.2024(9) 0.3095(9) 1. 0 d
O11 O2- 4 e 0.254(1) 0.3946(9) 0.277(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
Cs1+ 1.000
O2- -2.000
|
1001729.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001729
loop_
_publ_author_name
'Guesdon, A.'
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the \a-K~2~Mo~2~O~3~(PO~4~)~2~ structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 385
_journal_page_last 396
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'K0.88 Rb1.12 Mo2 O3 (P O4)2'
_chemical_formula_sum 'K0.88 Mo2 O11 P2 Rb1.12'
_chemical_name_systematic
;
Potassium rubidium molybdenum oxide phosphate (0.9/1.1/2/3/2)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.16(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.961(1)
_cell_length_b 10.134(1)
_cell_length_c 9.884(1)
_cell_volume 985.0
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'K.88 Mo2 O11 P2 Rb1.12'
_cod_database_code 1001729
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 0.34525(8) 0.08083(7) 0.13282(8) 1. 0 d
Mo2 Mo5+ 4 e 0.07868(7) 0.31845(8) 0.14284(7) 1. 0 d
P1 P5+ 4 e 0.3987(2) 0.3702(2) 0.3182(2) 1. 0 d
P2 P5+ 4 e 0.1265(2) 0.0682(2) 0.3517(2) 1. 0 d
K1 K1+ 2 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 4 e 0.7559(1) 0.1883(1) 0.2728(1) 1. 0 d
K2 K1+ 4 e 0.5037(5) 0.0529(4) 0.5027(4) 0.38(1) 0 d
Rb2 Rb1+ 4 e 0.5037(5) 0.0529(4) 0.5027(4) 0.12(1) 0 d
O1 O2- 4 e 0.2826(6) -0.0612(6) 0.0589(6) 1. 0 d
O2 O2- 4 e 0.4353(6) 0.1502(5) -0.0237(6) 1. 0 d
O3 O2- 4 e 0.2696(6) 0.0460(6) 0.3167(6) 1. 0 d
O4 O2- 4 e 0.5253(6) -0.0072(6) 0.2248(6) 1. 0 d
O5 O2- 4 e 0.1948(5) 0.1896(6) 0.0911(6) 1. 0 d
O6 O2- 4 e 0.4454(6) 0.2477(6) 0.2462(6) 1. 0 d
O7 O2- 4 e -0.0710(6) 0.2603(6) 0.0577(6) 1. 0 d
O8 O2- 4 e -0.0271(6) 0.4681(6) 0.2259(6) 1. 0 d
O9 O2- 4 e 0.1347(6) 0.4526(6) 0.0065(6) 1. 0 d
O10 O2- 4 e 0.0693(6) 0.2076(6) 0.3159(6) 1. 0 d
O11 O2- 4 e 0.2477(6) 0.3990(5) 0.2770(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
K1+ 1.000
Rb1+ 1.000
O2- -2.000
|
1001730.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001730
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A molybdenophosphate with a mixed valence of molybdenum, Mo(VI) -
Mo(V): Na Mo3 P3 O16
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 168
_journal_page_last 175
_journal_paper_doi 10.1016/0022-4596(91)90386-V
_journal_volume 95
_journal_year 1991
_chemical_formula_structural 'Na (Mo3 P3 O16)'
_chemical_formula_sum 'Mo3 Na O16 P3'
_chemical_name_systematic 'Sodium dimolybdo(V)molybdotriphosphate(V)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 80.031(11)
_cell_angle_beta 79.039(9)
_cell_angle_gamma 83.517(11)
_cell_formula_units_Z 2
_cell_length_a 6.4023(6)
_cell_length_b 7.6097(10)
_cell_length_c 12.7395(14)
_cell_volume 598.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1001730
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 0.20382(7) 0.21539(6) 0.54109(4) 1. 0 d
Mo2 Mo5+ 2 i 0.40953(8) 0.75135(6) 0.16255(4) 1. 0 d
Mo3 Mo6+ 2 i 0.05866(7) 0.20623(6) 0.14284(4) 1. 0 d
P1 P5+ 2 i 0.5726(2) 0.1656(2) 0.1026(1) 1. 0 d
P2 P5+ 2 i 0.3077(2) 0.8543(2) 0.4210(1) 1. 0 d
P3 P5+ 2 i 0.0645(2) 0.4818(2) 0.3166(1) 1. 0 d
Na1 Na1+ 2 i 0.5981(5) 0.3333(5) 0.3316(3) 1. 0 d
O1 O2- 2 i 0.1922(8) 0.0498(6) 0.6451(4) 1. 0 d
O2 O2- 2 i -0.1002(7) 0.2238(6) 0.5216(4) 1. 0 d
O3 O2- 2 i 0.5179(6) 0.2567(5) 0.5220(3) 1. 0 d
O4 O2- 2 i 0.3039(7) 0.0525(5) 0.4278(3) 1. 0 d
O5 O2- 2 i 0.1366(6) 0.4249(5) 0.6224(3) 1. 0 d
O6 O2- 2 i 0.2269(6) 0.4094(5) 0.3892(3) 1. 0 d
O7 O2- 2 i 0.0872(8) 0.3130(7) 0.0163(4) 1. 0 d
O8 O2- 2 i -0.0206(6) 0.3298(5) 0.2735(3) 1. 0 d
O9 O2- 2 i -0.2587(6) 0.2028(5) 0.1665(3) 1. 0 d
O10 O2- 2 i 0.1266(7) -0.0145(6) 0.1344(4) 1. 0 d
O11 O2- 2 i 0.3575(6) 0.2384(5) 0.1630(3) 1. 0 d
O12 O2- 2 i 0.6057(7) 0.5952(6) 0.1821(4) 1. 0 d
O13 O2- 2 i 0.3770(7) 0.7329(5) 0.0120(3) 1. 0 d
O14 O2- 2 i 0.1603(7) 0.6064(6) 0.2160(3) 1. 0 d
O15 O2- 2 i 0.3542(8) 0.8408(6) 0.3012(3) 1. 0 d
O16 O2- 2 i 0.5772(6) 0.9652(5) 0.1015(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001731.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001731
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
(N H4)2 (V O) (V P) O7, a layered structure comprising tetrahedral VP
O7 groups
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2668
_journal_page_last 2670
_journal_volume 52
_journal_year 1996
_chemical_formula_structural '(N H4)2 (V O) (V P O7)'
_chemical_formula_sum 'H8 N2 O8 P V2'
_chemical_name_systematic
;
Diammonium oxovanadium(IV) vanadophosphate(V)
;
_space_group_IT_number 100
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 100
_symmetry_space_group_name_Hall 'P 4 -2ab'
_symmetry_space_group_name_H-M 'P 4 b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6233(6)
_cell_length_b 8.6233(6)
_cell_length_c 5.6384(7)
_cell_volume 419.3
_refine_ls_R_factor_all 0.046
_cod_database_code 1001731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.011(1) -0.004(1) .0000(9) 0.011(1) .0000(9) 0.0068(9)
V1 0.0076(5) -0.0004(6) -0.0059(6) 0.0076(5) 0.0059(6) 0.025(1)
V2 0.0108(1) 0. 0. 0.0108(1) 0. 0.0183(2)
O1 0.030(1) 0. 0. 0.030(1) 0. 0.023(2)
O2 0.0229(7) 0.0038(9) 0.0003(7) 0.0229(7) -0.0003(7) 0.020(1)
O3 0.0134(6) 0.0065(6) -0.0008(7) 0.031(1) -0.0097(9) 0.034(1)
O4 0.059(3) -0.016(3) 0. 0.059(3) 0. 0.017(2)
N1 0.049(1) 0.026(2) .000(1) 0.049(1) .000(1) 0.029(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
P1 P5+ 4 c 0.36969(4) 0.13031(4) 0.06353 0.51(1) 0 d
V1 V5+ 4 c 0.36969(4) 0.13031(4) 0.06353 0.49(1) 0 d
V2 V4+ 2 a 0. 0. 0.0593(4) 1. 0 d
O1 O2- 2 a 0.5 0.5 0.3436(9) 1. 0 d
O2 O2- 4 c 0.3699(3) 0.1301(3) 0.3440(6) 1. 0 d
O3 O2- 8 d 0.7019(2) 0.4169(3) -0.0402(5) 1. 0 d
O4 O2- 2 b 0.5 0. -0.035(1) 1. 0 d
N1 N3- 4 c 0.1701(3) 0.3299(3) 0.585(1) 1. 4 d
H1 H1+ 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
V5+ 5.000
V4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1001732.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001732
loop_
_publ_author_name
'Leclaire, A'
'Borel, M-M'
'Mezaoui, D'
'Rebbah, H'
'Raveau, B'
_publ_section_title
;
Introduction of tungsten in the niobium phosphate bronzes: the
monophosphate K3.75 Nb8-x Wx O14 (P O4)4 (P0.5 Nb0.5 O4)
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 679
_journal_page_last 685
_journal_volume 323
_journal_year 1996
_chemical_formula_structural
;
K3.73 (Nb7.88 W0.12) O14 (P O4)4 (P0.47 Nb0.53 O4)
;
_chemical_formula_sum 'K3.73 Nb8.41 O34 P4.47 W0.12'
_chemical_name_systematic
;
Potassium niobium tungsten phosphorus phosphate(V) oxide
(3.73/8.41/0.12/0.47/4/18)
;
_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 10.6265(8)
_cell_length_b 10.6265(8)
_cell_length_c 6.4092(9)
_cell_volume 723.7
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'K3.73 Nb8.41 O34 P4.47 W.12'
_cod_database_code 1001732
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 0.18169(1) 0.20261(2) 1. 0 d
Nb2 Nb5+ 4 h 0.17708(6) 0.17708(6) 0. 0.969(6) 0 d
W1 W6+ 4 h 0.17708(6) 0.17708(6) 0. 0.031(6) 0 d
P1 P5+ 1 b 0.5 0.5 0. 0.47(1) 0 d
Nb3 Nb5+ 1 b 0.5 0.5 0. 0.53(1) 0 d
P2 P5+ 4 i 0.24044(2) 0.24044(2) 0.5 1. 0 d
K1 K1+ 1 c 0.5 0.5 0.5 0.73(2) 0 d
K2 K1+ 1 d 0. 0. 0.5 1. 0 d
K3 K1+ 2 g 0. 0.5 0.29356(9) 1. 0 d
O1 O2- 2 g 0.5 0. 0.2612(2) 1. 0 d
O2 O2- 8 l 0.36539(5) 0.17337(5) 0.02064(1) 1. 0 d
O3 O2- 8 l 0.37842(5) 0.21525(6) 0.45643(8) 1. 0 d
O4 O2- 4 k 0.5 0.37989(9) 0.1491(1) 1. 0 d
O5 O2- 4 j 0.17780(9) 0. 0.033(1) 1. 0 d
O6 O2- 8 l 0.16020(5) 0.19799(5) 0.31306(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.898
W6+ 6.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001733.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001733
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A molybdenotungsten monophosphate with an opened structure K6.6 Mo2.36
W3.64 O15 (P O4)4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 8
_journal_paper_doi 10.1006/jssc.1996.0349
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'K6.595 ((Mo2.34 W3.66) O15 (P O4)4)'
_chemical_formula_sum 'K6.595 Mo2.34 O31 P4 W3.66'
_chemical_name_systematic
;
Potassium molybdenum tungsten oxide phosphate(V) (6.6/2.3/3.7/15/4)
;
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 17.545(2)
_cell_length_b 17.545(2)
_cell_length_c 15.714(2)
_cell_volume 4189.1
_refine_ls_R_factor_all 0.051
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1001733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 18 f 0.46896(9) 0.17281(9) 0.00563(9) 0.74(2) 0 d
Mo1 Mo6+ 18 f 0.46896(9) 0.17281(9) 0.00563(9) 0.26(2) 0 d
W2 W6+ 18 f 0.2270(1) 0.2765(1) 0.1310(1) 0.48(2) 0 d
Mo2 Mo6+ 18 f 0.2270(1) 0.2765(1) 0.1310(1) 0.52(2) 0 d
P1 P5+ 18 f 0.1504(5) 0.4154(5) 0.1559(4) 1. 0 d
P2 P5+ 6 c 0.6667 0.3333 0.0522(9) 1. 0 d
K1 K1+ 3 a 0. 0. 0. 0.19(6) 0 d
K2 K1+ 3 b 0. 0. 0.5 1. 0 d
K3 K1+ 18 f 0.4633(5) 0.3873(5) 0.0230(4) 1. 0 d
K4 K1+ 18 f 0.166(2) 0.032(1) 0.098(1) 0.44(2) 0 d
K5 K1+ 18 f 0.214(1) 0.048(1) 0.095(1) 0.56(2) 0 d
O1 O2- 18 f 0.452(1) 0.239(1) 0.077(1) 1. 0 d
O2 O2- 18 f 0.600(1) 0.247(1) 0.013(1) 1. 0 d
O3 O2- 18 f 0.470(1) 0.092(1) 0.082(1) 1. 0 d
O4 O2- 18 f 0.354(1) 0.094(1) -0.029(1) 1. 0 d
O5 O2- 18 f 0.479(1) 0.256(1) -0.094(1) 1. 0 d
O6 O2- 18 f 0.513(1) 0.112(1) -0.083(1) 1. 0 d
O7 O2- 18 f 0.143(1) 0.183(1) 0.083(1) 1. 0 d
O8 O2- 18 f 0.310(1) 0.256(1) 0.126(1) 1. 0 d
O9 O2- 18 f 0.314(1) 0.397(1) 0.198(1) 1. 0 d
O10 O2- 18 f 0.134(1) 0.320(1) 0.147(1) 1. 0 d
O11 O2- 6 c 0.6667 0.3333 0.147(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 5.746
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001734.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001734
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Sr0.3) Mn O3'
_chemical_formula_sum 'Mn Nd0.7 O3 Sr0.3'
_chemical_name_systematic
;
Neodymium strontium manganese oxide (0.7/0.3/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4599(1)
_cell_length_b 7.7110(1)
_cell_length_c 5.4660(1)
_cell_volume 230.1
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'Mn Nd.7 O3 Sr.3'
_cod_database_code 1001734
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
Nd1 Nd3+ 4 c 0.0249(2) 0.25 -0.0048(4) 0.7 0 d
Sr1 Sr2+ 4 c 0.0249(2) 0.25 -0.0048(4) 0.3 0 d
Mn1 Mn3+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0.4904(4) 0.25 0.0656(4) 1. 0 d
O2 O2- 8 d 0.2803(3) 0.0332(2) 0.7216(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001735.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001735
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Sr0.08 Ca0.22) Mn O3'
_chemical_formula_sum 'Ca0.22 Mn Nd0.7 O3 Sr0.08'
_chemical_name_systematic
;
Neodymium strontium calcium manganese oxide (0.7/0.1/0.2/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4708(1)
_cell_length_b 7.6708(1)
_cell_length_c 5.4254(1)
_cell_volume 227.7
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'Ca.22 Mn Nd.7 O3 Sr.08'
_cod_database_code 1001735
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
Nd1 Nd3+ 4 c 0.0348(2) 0.25 -0.0061(4) 0.7 0 d
Sr1 Sr2+ 4 c 0.0348(2) 0.25 -0.0061(4) 0.08 0 d
Ca1 Ca2+ 4 c 0.0348(2) 0.25 -0.0061(4) 0.22 0 d
Mn1 Mn3+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0.4864(3) 0.25 0.0729(4) 1. 0 d
O2 O2- 8 d 0.2882(2) 0.0378(2) 0.7153(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Ca2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001736.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001736
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Ca0.3) Mn O3'
_chemical_formula_sum 'Ca0.3 Mn Nd0.7 O3'
_chemical_name_systematic
;
Neodymium calcium manganese oxide (0.7/0.3/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4820(1)
_cell_length_b 7.6475(1)
_cell_length_c 5.4096(1)
_cell_volume 226.8
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'Ca.3 Mn Nd.7 O3'
_cod_database_code 1001736
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
Nd1 Nd3+ 4 c 0.0400(2) 0.25 -0.0077(4) 0.7 0 d
Ca1 Ca2+ 4 c 0.0400(2) 0.25 -0.0077(4) 0.3 0 d
Mn1 Mn3+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0.4837(2) 0.25 0.0752(3) 1. 0 d
O2 O2- 8 d 0.2917(2) 0.0393(1) 0.7125(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ca2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001737.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001737
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Sr0.3) Mn O3'
_chemical_formula_sum 'Mn Nd0.7 O3 Sr0.3'
_chemical_name_systematic
;
Neodymium strontium manganese oxide (0.7/0.3/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4494(1)
_cell_length_b 7.6964(1)
_cell_length_c 5.4547(1)
_cell_volume 228.8
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'Mn Nd.7 O3 Sr.3'
_cod_database_code 1001737
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
Nd1 Nd3+ 4 c 0.0259(2) 0.25 -0.0052(4) 0.7 0 d
Sr1 Sr2+ 4 c 0.0259(2) 0.25 -0.0052(4) 0.3 0 d
Mn1 Mn3+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0.4908(4) 0.25 0.0655(4) 1. 0 d
O2 O2- 8 d 0.2808(3) 0.0332(2) 0.7215(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001738.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001738.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001738
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Sr0.08 Ca0.22) Mn O3'
_chemical_formula_sum 'Ca0.22 Mn Nd0.7 O3 Sr0.08'
_chemical_name_systematic
;
Neodymium strontium calcium manganese oxide (0.7/0.1/0.2/1/3)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4734(1)
_cell_length_b 7.6583(1)
_cell_length_c 5.4139(1)
_cell_volume 226.9
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Ca.22 Mn Nd.7 O3 Sr.08'
_cod_database_code 1001738
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
Nd1 Nd3+ 4 c 0.0382(2) 0.25 -0.0070(4) 0.7 0 d
Sr1 Sr2+ 4 c 0.0382(2) 0.25 -0.0070(4) 0.08 0 d
Ca1 Ca2+ 4 c 0.0382(2) 0.25 -0.0070(4) 0.22 0 d
Mn1 Mn3+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0.4856(3) 0.25 0.0729(4) 1. 0 d
O2 O2- 8 d 0.2909(2) 0.0377(2) 0.7150(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Ca2+ 2.000
Mn3+ 3.300
O2- -2.000
|
1001739.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001739
loop_
_publ_author_name
'Millange, F'
'Caignaert, V'
'Mather, G'
'Suard, E'
'Raveau, B'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1996.0368
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Nd0.7 Ca0.3) Mn O3'
_chemical_formula_sum 'Ca0.3 Mn Nd0.7 O3'
_chemical_name_systematic
;
Neodymium calcium manganese oxide (0.7/0.3/1/3)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 90.2
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4881(1)
_cell_length_b 7.6337(1)
_cell_length_c 5.3968(1)
_cell_volume 226.1
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'Ca.3 Mn Nd.7 O3'
_cod_database_code 1001739
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 2 e 0.0421(5) 0.25 -0.0084(6) 0.7 0 d
Ca1 Ca2+ 2 e 0.0421(5) 0.25 -0.0084(6) 0.3 0 d
Nd2 Nd3+ 2 e 0.5441(5) 0.25 0.5067(5) 0.7 0 d
Ca2 Ca2+ 2 e 0.5441(5) 0.25 0.5067(5) 0.3 0 d
Mn1 Mn4+ 2 c 0. 0. 0.5 1. 0 d
Mn2 Mn3+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 2 e 0.4837(6) 0.25 0.0756(6) 1. 0 d
O2 O2- 2 e 0.9839(6) 0.25 0.4240(7) 1. 0 d
O3 O2- 4 f 0.2918(4) 0.0412(5) 0.7091(4) 1. 0 d
O4 O2- 4 f 0.7967(4) 0.038(5) 0.7820(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ca2+ 2.000
Mn4+ 3.600
Mn3+ 3.000
O2- -2.000
|
1001740.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001740
loop_
_publ_author_name
'Boullay, Ph'
'Domenges, B'
'Groult, D'
'Raveau, B'
_publ_section_title
;
A mercury-based ferrite with a 0201-1201 structure: (Hg, Pr) Sr4 Fe2 O9
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 7
_journal_paper_doi 10.1006/jssc.1996.0199
_journal_volume 124
_journal_year 1996
_chemical_formula_structural '(Hg0.3 Pr0.57) Sr4 Fe2 O9'
_chemical_formula_sum 'Fe2 Hg0.3 O9 Pr0.57 Sr4'
_chemical_name_systematic
;
Mercury praseodymium strontium iron oxide (0.3/0.57/4/2/9)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8174(2)
_cell_length_b 3.8138(2)
_cell_length_c 30.33899(100)
_cell_volume 441.7
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'Fe2 Hg.3 O9 Pr.57 Sr4'
_cod_database_code 1001740
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
Hg1 Hg2+ 2 a 0. 0. 0. 0.30(1) 0 d
Pr1 Pr3+ 2 a 0. 0. 0. 0.57(1) 0 d
Sr1 Sr2+ 4 i 0.5 0.5 0.0839(2) 1. 0 d
Sr2 Sr2+ 4 i 0.5 0.5 0.2054(2) 1. 0 d
Fe1 Fe4+ 4 i 0. 0. 0.1476(3) 1. 0 d
O1 O2- 4 f 0.19 0. 0.5 0.5 0 d
O2 O2- 4 i 0. 0. 0.071(1) 1. 0 d
O3 O2- 4 j 0.5 0. 0.1412(8) 1. 0 d
O4 O2- 4 j 0. 0.5 0.1412(8) 1. 0 d
O5 O2- 4 i 0. 0. 0.214(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Pr3+ 3.000
Sr2+ 2.000
Fe4+ 3.845
O2- -2.000
|
1001741.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001741
loop_
_publ_author_name
'Leclaire, A.'
'Monier, J. C.'
_publ_section_title
;
Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha
Locality: synthetic
;
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 1861
_journal_page_last 1866
_journal_paper_doi 10.1107/S0567740877007213
_journal_volume 33
_journal_year 1977
_chemical_compound_source synthetic
_chemical_formula_structural 'Ca (N O3)2 (H2 O)4'
_chemical_formula_sum 'Ca H8 N2 O10'
_chemical_name_mineral Nitrocalcite
_chemical_name_systematic 'Calcium nitrate tetrahydrate - $-alpha'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.22(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.2786(7)
_cell_length_b 9.1551(5)
_cell_length_c 14.8999(12)
_cell_volume 822.4
_exptl_crystal_density_meas 1.9
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H8 Ca N2 O10'
_cod_database_code 1001741
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
Ca1 Ca2+ 4 e 0.32775(4) 0.41024(3) 0.36704(2) 1. 0 d
N1 N5+ 4 e 0.07615(18) 0.37196(13) 0.16956(8) 1. 0 d
N2 N5+ 4 e 0.48048(17) 0.73285(12) 0.40676(7) 1. 0 d
O1 O2- 4 e 0.05757(19) 0.48374(12) 0.21718(7) 1. 0 d
O2 O2- 4 e 0.18733(19) 0.26869(11) 0.21202(8) 1. 0 d
O3 O2- 4 e -0.02525(20) 0.36516(15) 0.08576(7) 1. 0 d
O4 O2- 4 e 0.54009(18) 0.62111(10) 0.45857(7) 1. 0 d
O5 O2- 4 e 0.5490(2) 0.85477(11) 0.43477(8) 1. 0 d
O6 O2- 4 e 0.35068(17) 0.71221(12) 0.32758(6) 1. 0 d
O7 O2- 4 e 0.59973(18) 0.46279(12) 0.28249(8) 1. 0 d
O8 O2- 4 e 0.03795(18) 0.53620(11) 0.41525(7) 1. 0 d
O9 O2- 4 e 0.08003(21) 0.22224(12) 0.39698(8) 1. 0 d
O10 O2- 4 e 0.57447(24) 0.19691(15) 0.38527(10) 1. 0 d
H1 H1+ 4 e 0.6203(41) 0.3934(30) 0.2512(17) 1. 0 d
H2 H1+ 4 e 0.5884(41) 0.5413(30) 0.2489(18) 1. 0 d
H3 H1+ 4 e 0.0252(42) 0.6130(29) 0.4109(18) 1. 0 d
H4 H1+ 4 e 0.0745(83) 0.5148(62) 0.4697(36) 0.5 0 d
H5 H1+ 4 e -0.1226(82) 0.5006(59) 0.3575(35) 0.5 0 d
H6 H1+ 4 e 0.0765(41) 0.1437(29) 0.3661(18) 1. 0 d
H7 H1+ 4 e 0.1411(41) 0.1855(29) 0.4506(18) 1. 0 d
H8 H1+ 4 e 0.5789(42) 0.1456(29) 0.4220(17) 1. 0 d
H9 H1+ 4 e 0.7103(41) 0.2093(30) 0.3861(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N5+ 5.000
O2- -2.000
H1+ 1.000
|
1001742.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001742
loop_
_publ_author_name
'Nguyen, N'
'Choisnet, J'
'Raveau, B'
_publ_section_title 'Silicates synthetiques a structure milarite'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 9
_journal_paper_doi 10.1016/0022-4596(80)90395-3
_journal_volume 34
_journal_year 1980
_chemical_compound_source 'rich - synthetic'
_chemical_formula_structural 'Na K Mg5 Si12 O30'
_chemical_formula_sum 'K Mg5 Na O30 Si12'
_chemical_name_mineral Eifelite
_chemical_name_systematic
;
Sodium potassium pentamagnesium dodecasilicate
;
_space_group_IT_number 192
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 192
_symmetry_space_group_name_Hall '-P 6 2c'
_symmetry_space_group_name_H-M 'P 6/m c c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 10.152
_cell_length_b 10.152
_cell_length_c 14.28
_cell_volume 1274.6
_refine_ls_R_factor_all 0.055
_cod_database_code 1001742
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,1/2+z
x-y,-y,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,-z
y,y-x,-z
x-y,x,-z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 d 0.3333 0.6667 0. 0.5 0 d
K1 K1+ 2 a 0. 0. 0.25 1. 0 d
Mg1 Mg2+ 4 c 0.3333 0.6667 0.25 1. 0 d
Mg2 Mg2+ 6 f 0.5 0. 0.25 1. 0 d
Si1 Si4+ 24 m 0.763 0.114 0.109 1. 0 d
O1 O2- 12 l 0.734 0.132 0. 1. 0 d
O2 O2- 24 m 0.945 0.221 0.133 1. 0 d
O3 O2- 24 m 0.662 0.157 0.172 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
K1+ 1.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
|
1001743.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001743
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
_publ_section_title
;
Structure cristalline du nitrate de calcium tetrahydrate
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1555
_journal_page_last 1557
_journal_volume 271
_journal_year 1970
_chemical_formula_structural 'Ca (N O3)2 (H2 O)4'
_chemical_formula_sum 'Ca H8 N2 O10'
_chemical_name_mineral Nitrocalcite
_chemical_name_systematic 'Calcium nitrate tetrahydrate'
_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 106.50(33)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.268(6)
_cell_length_b 9.116(9)
_cell_length_c 14.83(1)
_cell_volume 812.5
_exptl_crystal_density_meas 1.88
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'H8 Ca N2 O10'
_cod_database_code 1001743
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
Ca1 Ca2+ 4 e 0.3277(4) 0.4102(2) 0.3670(1) 1. 0 d
N1 N5+ 4 e 0.0726(16) 0.3716(9) 0.1684(7) 1. 0 d
N2 N5+ 4 e 0.4800(15) 0.7334(8) 0.4053(6) 1. 0 d
O1 O2- 4 e 0.0601(14) 0.4844(7) 0.2171(5) 1. 0 d
O2 O2- 4 e 0.1897(14) 0.2686(7) 0.2121(5) 1. 0 d
O3 O2- 4 e -0.0237(14) 0.3655(8) 0.0846(5) 1. 0 d
O4 O2- 4 e 0.5418(12) 0.6210(6) 0.4585(5) 1. 0 d
O5 O2- 4 e 0.5507(14) 0.8544(7) 0.4342(5) 1. 0 d
O6 O2- 4 e 0.3509(13) 0.7117(7) 0.3269(5) 1. 0 d
O7 O2- 4 e 0.6005(12) 0.4634(7) 0.2813(5) 1. 2 d
O8 O2- 4 e 0.0365(13) 0.5368(7) 0.4161(5) 1. 2 d
O9 O2- 4 e 0.0808(13) 0.2205(7) 0.3984(5) 1. 2 d
O10 O2- 4 e 0.5788(15) 0.1966(8) 0.3859(6) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N5+ 5.000
O2- -2.000
H1+ 1.000
|
1001744.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001744
loop_
_publ_author_name
'Morgenstern-Badarau, I'
'Michel, A'
_publ_section_title
;
Sur l'existence d'un oxyhydroxyde double de fer(III) et d'etain(IV)
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 1400
_journal_page_last 1402
_journal_paper_doi 10.1016/0022-1902(76)80168-6
_journal_volume 38
_journal_year 1976
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'Fe Sn O (O H)5'
_chemical_formula_sum 'Fe H5 O6 Sn'
_chemical_name_mineral 'Jeanbandyite oxidized'
_chemical_name_systematic 'Iron(III) tin(IV) oxide pentahydroxide'
_space_group_IT_number 201
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.629(2)
_cell_length_b 7.629(2)
_cell_length_c 7.629(2)
_cell_volume 444.0
_exptl_crystal_density_meas 3.81
_refine_ls_R_factor_all 0.042
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_original_formula_sum 'H5 Fe O6 Sn'
_cod_database_code 1001744
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 4 c 0.5 0.5 0.5 1. 0 d
Fe1 Fe3+ 4 b 0. 0. 0. 1. 0 d
O1 O2- 24 h 0.068(3) 0.068(3) 0.251(5) 1. 0 d
H1 H1+ 24 h -1. -1. -1. 0.83 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1001745.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001745
loop_
_publ_author_name
'Nedjar, R'
'Borel, M M'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
The sodium niobate Na Nb3 O8: A novel lamellar oxide synthesized by
soft chemistry
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 182
_journal_page_last 188
_journal_paper_doi 10.1016/0022-4596(87)90157-5
_journal_volume 71
_journal_year 1987
_chemical_formula_structural 'Na (Nb3 O8)'
_chemical_formula_sum 'Na Nb3 O8'
_chemical_name_systematic 'Sodium triniobate'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2a'
_symmetry_space_group_name_H-M 'P m n m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.771(14)
_cell_length_b 10.16(2)
_cell_length_c 3.784(3)
_cell_volume 337.2
_exptl_crystal_density_meas 4.17
_refine_ls_R_factor_all 0.07
_cod_original_sg_symbol_H-M 'P m n m Z'
_cod_database_code 1001745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,y,1/2-z
1/2-x,y,1/2-z
-x,-y,-z
1/2+x,-y,-z
-x,-y,1/2+z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0.94 0.76 0.25 1. 0 d
Nb2 Nb5+ 2 a 0.25 0.48 0.25 1. 0 d
Na1 Na1+ 2 b 0.25 0.92 0.75 1. 0 d
O1 O2- 4 e 0.44 0.28 0.25 1. 0 d
O2 O2- 4 e 0.03 0.9 0.25 1. 0 d
O3 O2- 4 e 0.09 0.58 0.25 1. 0 d
O4 O2- 2 b 0.25 0.41 0.75 1. 0 d
O5 O2- 2 b 0.25 0.14 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001746.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001746
loop_
_publ_author_name
'Lamire, M'
'Labbe, P'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Rbx P8 W8 O40: Un bronze-diphosphate de tungstene a tunnels octagonaux.
Etude structurale comparee avec Cs P8 W8 O40
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 153
_journal_page_last 164
_journal_volume 24
_journal_year 1987
_chemical_formula_structural 'Rb.5 P8 W8 O40'
_chemical_formula_sum 'O40 P8 Rb0.5 W8'
_chemical_name_systematic
;
Rubidium phosphorus tungsten oxide (.5/8/8/40)
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2c'
_symmetry_space_group_name_H-M 'C c m 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 13.007(1)
_cell_length_b 12.325(2)
_cell_length_c 5.2829(8)
_cell_volume 846.9
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'O40 P8 Rb.5 W8'
_cod_database_code 1001746
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_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 0.016(3) -0.020(5) -0.008(4) 0.09(1) -0.004(6) 0.03(1)
W1 0.00624(5) -0.00015(4) 0.00004(3) 0.00492(5) -0.0003(3) 0.00590(5)
P1 0.0075(4) -0.0003(3) -0.004(2) 0.0057(3) 0.003(2) 0.0163(5)
O1 0.013(3) -0.001(1) -0.002(2) 0.010(1) -0.001(1) 0.008(3)
O2 0.009(1) 0.002(1) 0.004(1) 0.014(2) -0.001(1) 0.011(2)
O3 0.012(2) 0.001(1) -0.005(2) 0.017(2) 0.001(2) 0.017(2)
O4 0.009(1) 0. -0.002(2) 0.005(1) 0. 0.002(5)
O5 0.010(1) -0.0024(8) 0.001(1) 0.0059(9) .000(1) 0.002(4)
O6 0.011(2) 0. -0.012(4) 0.005(1) 0. 0.015(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
Rb1 Rb0 8 b 0.046(1) 0.467(2) 0.275(4) 0.0625 0 d
W1 W5+ 8 b 0.40262(1) 0.35031(1) 0.25 1. 0 d
P1 P5+ 8 b 0.2707(1) 0.1196(1) 0.255(1) 1. 0 d
O1 O2- 8 b 0.0097(6) 0.1685(3) 0.490(2) 1. 0 d
O2 O2- 8 b 0.2224(4) 0.1314(4) 0.532(1) 1. 0 d
O3 O2- 8 b 0.1950(5) 0.1345(5) 0.059(1) 1. 0 d
O4 O2- 4 a 0.4182(4) 0.5 0.240(5) 1. 0 d
O5 O2- 8 b 0.3662(3) 0.1890(3) 0.232(2) 1. 0 d
O6 O2- 4 a 0.3170(4) 0. 0.262(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb0 0.000
W5+ 5.000
P5+ 5.000
O2- -2.000
|
1001747.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001747
loop_
_publ_author_name
'Pelloquin, D'
'Sundaresan, A'
'Hervieu, M'
'Michel, C'
'Raveau, B'
_publ_section_title
;
New copper oxychlorides Ca4 Ln2 Cu3 O8 Cl4, first members of the
intergrowth series (Ca2 Cu O2 Cl2)m (Ln2 Ca2 Cu2 O6 Cl2)n (Ln =
Gd,Sm)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 315
_journal_page_last 324
_journal_paper_doi 10.1006/jssc.1996.0389
_journal_volume 127
_journal_year 1996
_chemical_formula_analytical 'Ca4 Gd2 Cu3 O8 Cl4'
_chemical_formula_structural
;
(Ca0.9 Gd0.1)2 Ca2 Gd2 Cu3 O8 Cl2 (Cl0.92 O0.08)2
;
_chemical_formula_sum 'Ca3.8 Cl3.84 Cu3 Gd2.2 O8.16'
_chemical_name_systematic
;
Calcium gadolinium copper oxide chloride (3.8/2.2/3/8.16/3.84)
;
_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 3.8865(1)
_cell_length_b 3.8865(1)
_cell_length_c 41.827(2)
_cell_volume 631.8
_refine_ls_R_factor_all 0.089
_cod_database_code 1001747
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
Ca1 Ca2+ 4 e 0. 0. 0.4611(4) 0.90(2) 0 d
Gd1 Gd3+ 4 e 0. 0. 0.4611(4) 0.10(2) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1428(4) 1. 0 d
Gd2 Gd3+ 4 e 0. 0. 0.2219(2) 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 e 0. 0. 0.3221(3) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.319(1) 1. 0 d
O3 O2- 4 d 0. 0.5 0.25 1. 0 d
Cl1 Cl1- 4 e 0. 0. 0.0644(5) 1. 0 d
Cl2 Cl1- 4 e 0. 0. 0.3824(5) 0.92(4) 0 d
O4 O2- 4 e 0. 0. 0.3824(5) 0.08(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Gd3+ 3.000
Cu2+ 1.987
O2- -2.000
Cl1- -1.000
|
1001748.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001748.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001748
loop_
_publ_author_name
'Boudin, S'
'Grandin, A'
'Labbe, Ph'
'Provost, J'
'Raveau, B'
_publ_section_title
;
The V(III) monophosphate series A V2 O (P O4)2 with A = Cd, Ca, Sr:
structure and magnetism
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 325
_journal_page_last 330
_journal_paper_doi 10.1006/jssc.1996.0390
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'Sr V2 O (P O4)2'
_chemical_formula_sum 'O9 P2 Sr V2'
_chemical_name_systematic
;
Strontium divanadium(III) oxide bis(phosphate(V))
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.220(1)
_cell_length_b 6.5138(6)
_cell_length_c 7.5166(8)
_cell_volume 696.2
_refine_ls_R_factor_all 0.039
_cod_database_code 1001748
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
Sr1 Sr2+ 4 c 0.21944(8) 0.25 0.1229(2) 1. 0 d
V1 V3+ 4 c 0.3821(1) 0.75 0.1532(3) 1. 0 d
V2 V3+ 4 a 0. 0.5 0. 1. 0 d
P1 P5+ 4 c 0.1892(2) 0.75 0.1119(4) 1. 0 d
P2 P5+ 4 c 0.4389(2) 0.25 0.1450(4) 1. 0 d
O1 O2- 8 d 0.3744(4) 0.437(1) 0.1372(8) 1. 0 d
O2 O2- 4 c 0.2648(6) 0.75 -0.032(1) 1. 0 d
O3 O2- 4 c 0.4864(6) 0.75 -0.005(1) 1. 0 d
O4 O2- 4 c 0.2496(6) 0.75 0.281(1) 1. 0 d
O5 O2- 4 c 0.4452(5) 0.75 0.376(1) 1. 0 d
O6 O2- 4 c -0.0111(6) 0.25 0.171(1) 1. 0 d
O7 O2- 8 d 0.1266(4) 0.5607(9) 0.1026(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
V3+ 3.000
P5+ 5.000
O2- -2.000
|
1001749.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001749.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001749
loop_
_publ_author_name
'Seshadri, R'
'Maignan, A'
'Hervieu, M'
'Martin, C'
'Raveau, B'
'Rao, C N R'
_publ_section_title
;
Substitution of chromium for univalent copper in superconducting Pb2
Sr2 (Ca, Y) Cu3 O8+d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 64
_journal_page_last 71
_journal_paper_doi 10.1006/jssc.1996.0357
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Pb1.75 Ca0.2) Sr2 Y (Cu0.85 Cr0.15) Cu2 O8'
_chemical_formula_sum 'Ca0.2 Cr0.15 Cu2.85 O8 Pb1.75 Sr2 Y'
_chemical_name_systematic
;
Lead calcium strontium yttrium copper chromium oxide
(1.75/0.2/2/1/2.85/0.15/8)
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3860(7)
_cell_length_b 5.4195(7)
_cell_length_c 15.720(2)
_cell_volume 458.9
_refine_ls_R_factor_all 0.088
_cod_original_formula_sum 'Ca.2 Cr.15 Cu2.85 O8 Pb1.75 Sr2 Y'
_cod_database_code 1001749
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,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 l 0. 0.5 0.3870(2) 0.875 0 d
Ca1 Ca2+ 4 l 0. 0.5 0.3870(2) 0.1 0 d
Sr1 Sr2+ 4 k 0. 0. 0.2208(3) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 2 d 0. 0. 0.5 0.85 0 d
Cr1 Cr2+ 2 d 0. 0. 0.5 0.15 0 d
Cu2 Cu2+ 4 l 0. 0.5 0.1084(5) 1. 0 d
O1 O2- 4 l 0. 0.5 0.2625(22) 1. 0 d
O2 O2- 4 k 0. 0. 0.385(2) 1. 0 d
O3 O2- 8 m 0.25 0.25 0.1007(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ca2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu2+ 1.700
Cr2+ 1.700
O2- -2.000
|
1001750.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001750
loop_
_publ_author_name
'Daturi, M'
'Borel, M M'
'Leclaire, A'
'Savary, L'
'Costentin, G'
'Lavalley, J C'
'Raveau, B'
_publ_section_title
;
Crystallographic and catalytic studies of a new solid solution Cd Mox
W1-x O4
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2043
_journal_page_last 2053
_journal_volume 93
_journal_year 1996
_chemical_formula_structural 'Cd ((Mo0.5 W0.5) O4)'
_chemical_formula_sum 'Cd Mo0.5 O4 W0.5'
_chemical_name_systematic
;
Cadmium molybdenum tungsten oxide (1/0.5/0.5/4)
;
_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 4
_cell_length_a 5.1625(4)
_cell_length_b 5.1625(4)
_cell_length_c 11.1616(9)
_cell_volume 297.5
_refine_ls_R_factor_all 0.021
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_original_formula_sum 'Cd Mo.5 O4 W.5'
_cod_database_code 1001750
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
W1 W6+ 4 a 0. 0.25 0.125 0.50(1) 0 d
Mo1 Mo6+ 4 a 0. 0.25 0.125 0.50(1) 0 d
Cd1 Cd2+ 4 b 0. 0.25 0.625 1. 0 d
O1 O2- 16 f 0.243(1) 0.092(1) 0.0381(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001751.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001751
loop_
_publ_author_name
'Daturi, M'
'Borel, M M'
'Leclaire, A'
'Savary, L'
'Costentin, G'
'Lavalley, J C'
'Raveau, B'
_publ_section_title
;
Crystallographic and catalytic studies of a new solid solution Cd Mox
W1-x O4
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2043
_journal_page_last 2053
_journal_volume 93
_journal_year 1996
_chemical_formula_structural 'Cd (W O4)'
_chemical_formula_sum 'Cd O4 W'
_chemical_name_systematic 'Cadmium tungstate'
_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 91.519(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.0289(4)
_cell_length_b 5.8596(5)
_cell_length_c 5.0715(6)
_cell_volume 149.4
_refine_ls_R_factor_all 0.037
_cod_database_code 1001751
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
W1 W6+ 2 e 0. 0.17847(9) 0.25 1. 0 d
Cd1 Cd2+ 2 f 0.5 0.3027(2) 0.75 1. 0 d
O1 O2- 4 g 0.242(1) 0.372(1) 0.384(1) 1. 0 d
O2 O2- 4 g 0.202(1) 0.096(1) -0.049(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001752.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001752
loop_
_publ_author_name
'Nguyen, N'
'Daniel, P'
'Groult, D'
'Raveau, B'
'Greneche, J M'
_publ_section_title
;
New mixed valence iron oxides (Pb, A) Sr4 Fe2 O9-d (A = Cd, Hg) with
the 0201 - 1201 intergrowth type structure
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 33
_journal_page_last 38
_journal_paper_doi 10.1016/0254-0584(96)80044-7
_journal_volume 45
_journal_year 1996
_chemical_formula_analytical '(Pb0.53 Hg0.34) Sr4 Fe2 O8.58'
_chemical_formula_structural '(Pb0.5 Hg0.5)0.865 Sr4 Fe2 O9'
_chemical_formula_sum 'Fe2 Hg0.4325 O9 Pb0.4325 Sr4'
_chemical_name_systematic
;
Lead mercury strontium iron oxide (0.43/0.43/4/2/9)
;
_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 3.8056(1)
_cell_length_b 3.8056(1)
_cell_length_c 30.48199(100)
_cell_volume 441.5
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'Fe2 Hg.4325 O9 Pb.4325 Sr4'
_cod_database_code 1001752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb4+ 2 a 0. 0. 0. 0.4325 0 d
Hg1 Hg2+ 2 a 0. 0. 0. 0.4325 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0837(2) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.2062(2) 1. 0 d
Fe1 Fe4+ 4 e 0. 0. 0.1507(2) 1. 0 d
O1 O2- 8 j 0.29(1) 0.5 0. 0.25 0 d
O2 O2- 4 e 0. 0. 0.069(1) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1483(5) 1. 0 d
O4 O2- 4 e 0. 0. 0.212(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Hg2+ 2.000
Sr2+ 2.000
Fe4+ 3.702
O2- -2.000
|
1001753.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001753
loop_
_publ_author_name
'Nguyen, N'
'Daniel, P'
'Groult, D'
'Raveau, B'
'Greneche, J M'
_publ_section_title
;
New mixed valence iron oxides (Pb, A) Sr4 Fe2 O9-d (A = Cd, Hg) with
the 0201 - 1201 intergrowth type structure
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 33
_journal_page_last 38
_journal_paper_doi 10.1016/0254-0584(96)80044-7
_journal_volume 45
_journal_year 1996
_chemical_formula_analytical '(Pb0.47 Cd0.32) Sr4 Fe2 O8.63'
_chemical_formula_structural '(Pb0.5 Cd0.5)0.79 Sr4 Fe2 O9'
_chemical_formula_sum 'Cd0.395 Fe2 O9 Pb0.395 Sr4'
_chemical_name_systematic
;
Lead cadmium strontium iron oxide (0.4/0.4/4/2/9)
;
_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 3.8084(2)
_cell_length_b 3.8084(2)
_cell_length_c 30.45299(100)
_cell_volume 441.7
_refine_ls_R_factor_all 0.085
_cod_original_formula_sum 'Cd.395 Fe2 O9 Pb.395 Sr4'
_cod_database_code 1001753
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb4+ 2 a 0. 0. 0. 0.215(5) 0 d
Cd1 Cd2+ 2 a 0. 0. 0. 0.215(5) 0 d
Pb2 Pb4+ 8 i 0.102(2) 0. 0. 0.045(2) 0 d
Cd2 Cd2+ 8 i 0.102(2) 0. 0. 0.045(2) 0 d
Sr1 Sr2+ 4 e 0.5 0.5 0.0826(3) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.5 0.2052(3) 1. 0 d
Fe1 Fe4+ 4 e 0. 0. 0.1484(5) 1. 0 d
O1 O2- 8 j 0.249(8) 0.5 0. 0.25 0 d
O2 O2- 4 e 0. 0. 0.0687(9) 1. 0 d
O3 O2- 8 g 0.5 0. 0.1447(8) 1. 0 d
O4 O2- 4 e 0. 0. 0.212(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb4+ 4.000
Cd2+ 2.000
Sr2+ 2.000
Fe4+ 3.815
O2- -2.000
|
1001754.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001754
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
Nonstoichiometry in the Li Mo2 (P O4)3 structure: the molybdenotungsten
monophosphate Li0.5 Mo W O3 (P O4)2
;
_journal_coden_ASTM MRBUAC
_journal_issue 10
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1257
_journal_page_last 1262
_journal_paper_doi 10.1016/0025-5408(96)00116-X
_journal_volume 31
_journal_year 1996
_chemical_formula_structural 'Li0.5 Mo W O3 (P O4)2'
_chemical_formula_sum 'Li0.5 Mo O11 P2 W'
_chemical_name_systematic
;
Lithium molybdenum tungsten oxide phosphate (0.5/1/1/3/2)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 105.97(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.735(1)
_cell_length_b 12.655(1)
_cell_length_c 8.324(1)
_cell_volume 783.4
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Li.5 Mo O11 P2 W'
_cod_database_code 1001754
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 f 0.27080(7) 0.50078(8) 0.34735(6) 0.572(8) 0 d
Mo1 Mo6+ 4 f 0.27080(7) 0.50078(8) 0.34735(6) 0.428(8) 0 d
W2 W6+ 2 e 0.7309(1) 0.25 0.1745(1) 0.497(9) 0 d
Mo2 Mo6+ 2 e 0.7309(1) 0.25 0.1745(1) 0.503(9) 0 d
W3 W6+ 2 e 0.6865(1) 0.75 0.1698(1) 0.360(9) 0 d
Mo3 Mo6+ 2 e 0.6865(1) 0.75 0.1698(1) 0.640(9) 0 d
P1 P5+ 2 e 0.3207(5) 0.25 0.2501(2) 1. 0 d
P2 P5+ 4 f 0.8160(3) 0.5064(3) 0.2609(3) 1. 0 d
P3 P5+ 2 e 0.1395(5) 0.75 0.4091(5) 1. 0 d
Li1 Li1+ 2 b 0.5 0.5 0. 1. 0 d
O1 O2- 4 f 0.3371(9) 0.5162(7) 0.1713(9) 1. 0 d
O2 O2- 2 d 0.5 0.5 0.5 1. 0 d
O3 O2- 4 f 0.2447(9) 0.6531(7) 0.384(1) 1. 0 d
O4 O2- 4 f 0.250(1) 0.3478(8) 0.329(1) 1. 0 d
O5 O2- 4 f 0.0017(8) 0.502(1) 0.2328(7) 1. 0 d
O6 O2- 4 f 0.1792(8) 0.4733(6) 0.5611(8) 1. 0 d
O7 O2- 2 e 0.903(1) 0.25 0.088(2) 1. 0 d
O8 O2- 2 e 0.548(1) 0.25 -0.024(1) 1. 0 d
O9 O2- 4 f 0.7094(8) 0.4075(9) 0.188(1) 1. 0 d
O10 O2- 2 e 0.889(1) 0.25 0.416(1) 1. 0 d
O11 O2- 2 e 0.524(1) 0.25 0.296(1) 1. 0 d
O12 O2- 2 e 0.623(2) 0.75 0.344(1) 1. 0 d
O13 O2- 2 e 0.955(1) 0.75 0.280(1) 1. 0 d
O14 O2- 4 f 0.7045(8) 0.5935(8) 0.145(1) 1. 0 d
O15 O2- 2 e 0.765(1) 0.75 -0.061(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 5.500
P5+ 5.000
Li1+ 1.000
O2- -2.000
|
1001755.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001755.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001755
loop_
_publ_author_name
'Letouze, F'
'Huve, M'
'Martin, C'
'Maignan, A'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Introduction of lanthanide on the mercury site of the Hg Ba2 Cu O4
superconductor
;
_journal_coden_ASTM MRBUAC
_journal_issue 6
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 657
_journal_page_last 663
_journal_paper_doi 10.1016/0025-5408(96)00049-9
_journal_volume 31
_journal_year 1996
_chemical_formula_structural '(Hg0.85 Ce0.15) Ba2 Cu O4.15'
_chemical_formula_sum 'Ba2 Ce0.15 Cu Hg0.85 O4.15'
_chemical_name_systematic
;
Mercury cerium barium copper oxide (0.85/0.15/2/1/4.15)
;
_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 3.8801(2)
_cell_length_b 3.8801(2)
_cell_length_c 9.495(1)
_cell_volume 142.9
_refine_ls_R_factor_all 0.078
_cod_original_formula_sum 'Ba2 Ce.15 Cu Hg.85 O4.15'
_cod_database_code 1001755
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.85 0 d
Ce1 Ce4+ 1 a 0. 0. 0. 0.15 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2985(3) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.202(3) 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.15 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ce4+ 4.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
|
1001756.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001756
loop_
_publ_author_name
'Letouze, F'
'Martin, C'
'Pelloquin, D'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A thallium oxychloride closely related to the Sr3 Ti2 O7 and Y Ba Fe Cu
O5 structures: Ba3 Tl2 O5 Cl2
;
_journal_coden_ASTM MRBUAC
_journal_issue 7
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 773
_journal_page_last 780
_journal_paper_doi 10.1016/0025-5408(96)00065-7
_journal_volume 31
_journal_year 1996
_chemical_formula_structural 'Tl2 Ba3 Cl2 O5'
_chemical_formula_sum 'Ba3 Cl2 O5 Tl2'
_chemical_name_systematic 'Dithallium tribarium dichloride pentaoxide'
_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 4.3499(2)
_cell_length_b 4.3499(2)
_cell_length_c 25.36699(100)
_cell_volume 480.0
_refine_ls_R_factor_all 0.059
_cod_database_code 1001756
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 e 0. 0. 0.5828(1) 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 e 0. 0. 0.1643(1) 1. 0 d
Cl1 Cl1- 4 e 0. 0. 0.7095(6) 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 8 g 0. 0.5 0.0907(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Cl1- -1.000
O2- -2.000
|
1001757.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001757
loop_
_publ_author_name
'Nguyen, N.'
'Groult, D.'
'Caignaert, V.'
'Ducouret, A.'
'Raveau, B.'
_publ_section_title
;
Neutron diffraction and Moessbauer spectroscopy studies of the mixed
valent Tl-1212 ferrite (Tl~0.5~Pb~0.5~)Sr~3~Fe~2~O~8~
;
_journal_coden_ASTM PHYBE3
_journal_issue 3-4
_journal_name_full 'Physica B: Condensed Matter'
_journal_page_first 251
_journal_page_last 260
_journal_paper_doi 10.1016/S0921-4526(96)00488-7
_journal_volume 228
_journal_year 1996
_chemical_formula_structural '(Tl0.5 Pb0.5) Sr3 Fe2 O8'
_chemical_formula_sum 'Fe2 O8 Pb0.5 Sr3 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium iron oxide (0.5/0.5/3/2/8)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.81474(6)
_cell_length_b 3.81474(6)
_cell_length_c 12.8293(3)
_cell_volume 186.7
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Fe2 O8 Pb.5 Sr3 Tl.5'
_cod_database_code 1001757
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
O2 0.016 0. 0. 0.016 0. 0.024
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.0763(18) 0. 0. 0.125 0 d
Pb1 Pb4+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.2004(2) 1. 0 d
Fe1 Fe3+ 2 g 0. 0. 0.3500(1) 1. 0 d
O1 O2- 4 n 0.3860(22) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.1559(3) 1. 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
O4 O2- 4 i 0. 0.5 0.3356(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb4+ 4.000
Sr2+ 2.000
Fe3+ 3.250
O2- -2.000
|
1001758.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001758.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001758
loop_
_publ_author_name
'Nguyen, N.'
'Groult, D.'
'Caignaert, V.'
'Ducouret, A.'
'Raveau, B.'
_publ_section_title
;
Neutron diffraction and Moessbauer spectroscopy studies of the mixed
valent Tl-1212 ferrite (Tl~0.5~Pb~0.5~)Sr~3~Fe~2~O~8~
;
_journal_coden_ASTM PHYBE3
_journal_issue 3-4
_journal_name_full 'Physica B: Condensed Matter'
_journal_page_first 251
_journal_page_last 260
_journal_paper_doi 10.1016/S0921-4526(96)00488-7
_journal_volume 228
_journal_year 1996
_chemical_formula_structural '(Tl0.5 Pb0.5) Sr3 Fe2 O8'
_chemical_formula_sum 'Fe2 O8 Pb0.5 Sr3 Tl0.5'
_chemical_name_systematic
;
Thallium lead strontium iron oxide (0.5/0.5/3/2/8)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.81002(5)
_cell_length_b 3.81002(5)
_cell_length_c 12.7964(2)
_cell_volume 185.8
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Fe2 O8 Pb.5 Sr3 Tl.5'
_cod_database_code 1001758
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 0.0780(14) 0. 0. 0.125 0 d
Pb1 Pb4+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.2009(1) 1. 0 d
Fe1 Fe3+ 2 g 0. 0. 0.3500(1) 1. 0 d
O1 O2- 4 n 0.3806(15) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.1629(9) 0.480(15) 0 d
O3 O2- 2 g 0. 0. 0.1507(9) 0.520(15) 0 d
O4 O2- 1 b 0. 0. 0.5 1. 0 d
O5 O2- 4 i 0. 0.5 0.3359(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pb4+ 4.000
Sr2+ 2.000
Fe3+ 3.250
O2- -2.000
|
1001759.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001759.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001759
loop_
_publ_author_name
'Pelloquin, D'
'Michel, C'
'Hervieu, M'
'Studer, F'
'Raveau, B'
_publ_section_title
;
On the crystal structure of the "1201" superconductors Hg0.5 Bi0.5 Sr2-
x Lax Cu O5-d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 195
_journal_page_last 209
_journal_paper_doi 10.1016/0921-4534(95)00722-9
_journal_volume 257
_journal_year 1996
_chemical_formula_structural 'Hg0.5 Bi0.5 Sr2 Cu O4.92'
_chemical_formula_sum 'Bi0.5 Cu Hg0.5 O4.92 Sr2'
_chemical_name_systematic
;
Mercury bismuth strontium copper oxide (0.5/0.5/2/1/4.92)
;
_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 3.7652(1)
_cell_length_b 3.7652(1)
_cell_length_c 8.9428(3)
_cell_volume 126.8
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'Bi.5 Cu Hg.5 O4.92 Sr2'
_cod_database_code 1001759
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.5 0 d
Bi1 Bi5+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2949(3) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 0.96(1) 0 d
O2 O2- 2 g 0. 0. 0.2256(4) 1. 0 d
O3 O2- 4 n 0.257(9) 0.5 0. 0.13(1) 0 d
O4 O2- 4 j 0.397(4) 0.397(4) 0. 0.12(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi5+ 4.780
Sr2+ 2.000
Cu2+ 2.450
O2- -2.000
|
1001760.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001760.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001760
loop_
_publ_author_name
'Pelloquin, D'
'Michel, C'
'Hervieu, M'
'Studer, F'
'Raveau, B'
_publ_section_title
;
On the crystal structure of the "1201" superconductors Hg0.5 Bi0.5 Sr2-
x Lax Cu O5-d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 195
_journal_page_last 209
_journal_paper_doi 10.1016/0921-4534(95)00722-9
_journal_volume 257
_journal_year 1996
_chemical_formula_structural '(Hg0.5 Bi0.5) (Sr1.5 La0.5) Cu O5'
_chemical_formula_sum 'Bi0.5 Cu Hg0.5 La0.5 O5 Sr1.5'
_chemical_name_systematic
;
Mercury bismuth strontium lanthanum copper oxide (0.5/0.5/1.5/0.5/1/5)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.7769(1)
_cell_length_b 3.7769(1)
_cell_length_c 8.8252(3)
_cell_volume 125.9
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Bi.5 Cu Hg.5 La.5 O5 Sr1.5'
_cod_database_code 1001760
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.5 0 d
Bi1 Bi5+ 1 a 0. 0. 0. 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2929(3) 0.75 0 d
La1 La3+ 2 h 0.5 0.5 0.2929(3) 0.25 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5(4) 1. 0 d
O2 O2- 2 g 0. 0. 0.2280(4) 1. 0 d
O3 O2- 4 n 0.301(14) 0.5(4) 0. 0.10(1) 0 d
O4 O2- 4 j 0.385(4) 0.385(4) 0. 0.15(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi5+ 4.600
Sr2+ 2.000
La3+ 3.000
Cu2+ 2.200
O2- -2.000
|
1001761.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001761
loop_
_publ_author_name
'Michel, C'
'Letouze, F'
'Martin, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Neutron diffraction structure determination of the superconducting
copper oxychromate Tl3 (Cr O4) Sr8 Cu4 O16
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 159
_journal_page_last 167
_journal_paper_doi 10.1016/0921-4534(96)00239-0
_journal_volume 262
_journal_year 1996
_chemical_formula_structural 'Tl3 Sr8 Cu4 (Cr O4) O15.9'
_chemical_formula_sum 'Cr Cu4 O19.9 Sr8 Tl3'
_chemical_name_systematic
;
Thallium strontium copper chromate oxide (3/8/4/1/15.9)
;
_space_group_IT_number 35
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 35
_symmetry_space_group_name_Hall 'A -2 2'
_symmetry_space_group_name_H-M 'A 2 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7803(1)
_cell_length_b 15.2573(2)
_cell_length_c 17.67369(30)
_cell_volume 1019.4
_refine_ls_R_factor_all 0.044
_cod_database_code 1001761
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,1/2-y,1/2+z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 d 0. 0.2218(4) 0. 1. 0 d
Tl2 Tl3+ 2 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 d 0. 0.459(2) 0. 0.5 0 d
Cu1 Cu2+ 4 e 0. 0. 0.2602(3) 1. 0 d
Cu2 Cu2+ 4 c 0. 0.25 0.25 1. 0 d
Sr1 Sr2+ 8 f 0.5 0.1224(4) 0.1518(3) 1. 0 d
Sr2 Sr2+ 8 f 0.5 0.3658(3) 0.1472(3) 1. 0 d
O1 O2- 4 e 0.5 0. 0.2602(3) 1. 0 d
O2 O2- 4 c 0.5 0.25 0.25 0.950(25) 0 d
O3 O2- 8 f 0. 0.125 0.2582(3) 1. 0 d
O4 O2- 4 e 0. 0. 0.1128(5) 1. 0 d
O5 O2- 4 e 0. 0. 0.4183(4) 1. 0 d
O6 O2- 8 f 0. 0.2475(4) 0.1114(4) 1. 0 d
O7 O2- 4 d 0.5 0.118(1) 0. 1. 0 d
O8 O2- 4 d 0.354(2) 0.391(1) 0. 0.5 0 d
O9 O2- 4 d 0.646(2) 0.391(1) 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cr6+ 6.000
Cu2+ 2.200
Sr2+ 2.000
O2- -2.000
|
1001762.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001762
loop_
_publ_author_name
'Pelloquin, D'
'Maignan, A'
'Guesdon, A'
'Hardy, V'
'Raveau, B'
_publ_section_title
;
Single crystal study of the "1201" superconductor Hg0.8 Bi0.2 Ba2 Cu
O4+d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 5
_journal_page_last 12
_journal_paper_doi 10.1016/0921-4534(96)00296-1
_journal_volume 265
_journal_year 1996
_chemical_formula_structural '(Hg0.78 Bi0.22) Ba2 Cu O4.28'
_chemical_formula_sum 'Ba2 Bi0.22 Cu Hg0.78 O4.28'
_chemical_name_systematic
;
Mercury bismuth barium copper oxide (0.8/0.2/2/1/4.28)
;
_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 3.8800(4)
_cell_length_b 3.8800(4)
_cell_length_c 9.492(2)
_cell_volume 142.9
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Ba2 Bi.22 Cu Hg.78 O4.28'
_cod_database_code 1001762
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0167(5) 0. 0. 0.0167(5) 0. 0.0074(6)
Bi1 0.0167(5) 0. 0. 0.0167(5) 0. 0.0074(6)
Ba1 0.076(4) 0. 0. 0.076(4) 0. 0.0074(6)
Cu1 0.0034(8) 0. 0. 0.0034(8) 0. 0.007(2)
O1 0.007(6) 0. 0. 0.011(7) 0. 0.0010(7)
O2 0.027(7) 0. 0. 0.027(7) 0. 0.006(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
Hg1 Hg2+ 1 a 0. 0. 0. 0.78 0 d
Bi1 Bi3+ 1 a 0. 0. 0. 0.22 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2963(2) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.209(2) 1. 0 d
O3 O2- 4 j 0.38(3) 0.38(3) 0. 0.07 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Bi3+ 3.000
Ba2+ 2.000
Cu2+ 2.340
O2- -2.000
|
1001763.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001763
loop_
_publ_author_name
'Michel, C'
'Hervieu, M'
'Martin, C'
'Maignan, A'
'Huve, M'
'Raveau, B'
_publ_section_title
;
Modulated ordering of bismuth and strontium in the "1201" cuprate
(Tl2/3 Bi1/3)0.97 Sr1.86 Bi0.14 Cu O5-d
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 111
_journal_page_last 121
_journal_paper_doi 10.1016/S0921-4534(96)00527-8
_journal_volume 271
_journal_year 1996
_chemical_formula_structural
;
(Tl0.67 Bi0.33)0.97 (Sr1.86 Bi0.14) Cu O4.99
;
_chemical_formula_sum 'Bi0.4601 Cu O4.99 Sr1.86 Tl0.6499'
_chemical_name_systematic
;
Thallium bismuth strontium copper oxide (0.65/0.46/1.86/1/4.99)
;
_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 3.7619(1)
_cell_length_b 3.7619(1)
_cell_length_c 8.9984(4)
_cell_volume 127.3
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Bi.4601 Cu O4.99 Sr1.86 Tl.6499'
_cod_database_code 1001763
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
Sr1 0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
Bi2 0.0069(3) 0. 0. 0.0069(3) 0. 0.0209(8)
O1 0.0017(5) 0. 0. 0.0069(5) 0. 0.0242(8)
O2 0.0129(12) -0.0028(18) 0. 0.0129(12) 0. 0.0193(18)
O3 0.0152(3) 0. 0. 0.0152(3) 0. 0.0041(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 m 0.062(1) 0. 0.5 0.1625(25) 0 d
Bi1 Bi3+ 4 m 0.062(1) 0. 0.5 0.080(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2018(2) 0.930(5) 0 d
Bi2 Bi3+ 2 h 0.5 0.5 0.2018(2) 0.070(5) 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 f 0.5 0. 0. 0.98(1) 0 d
O2 O2- 4 k 0.412(1) 0.412(1) 0.5 0.255(5) 0 d
O3 O2- 2 g 0. 0. 0.2779(2) 1.005(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Bi3+ 3.000
Sr2+ 2.000
Cu3+ 2.930
O2- -2.000
|
1001764.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001764
loop_
_publ_author_name
'Pelloquin, D'
'Hardy, V'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
Single crystals of the 96 K superconductor (Hg, Cu) Ba2 Cu O4+d:
growth, structure and magnetism
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 205
_journal_page_last 212
_journal_paper_doi 10.1016/S0921-4534(96)00627-2
_journal_volume 273
_journal_year 1997
_chemical_formula_structural '(Hg0.84 Cu0.16) Ba2 Cu O4.19'
_chemical_formula_sum 'Ba2 Cu1.16 Hg0.84 O4.19'
_chemical_name_systematic
;
Mercury barium copper oxide (0.84/2/1.16/4.19)
;
_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 3.8845(3)
_cell_length_b 3.8845(3)
_cell_length_c 9.5237(9)
_cell_volume 143.7
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'Ba2 Cu1.16 Hg.84 O4.19'
_cod_database_code 1001764
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0126(6) 0. 0. 0.0126(6) 0. 0.0041(6)
Cu1 0.002(9) 0. 0. 0.002(9) 0. .000(2)
Ba1 0.0063(4) 0. 0. 0.0063(4) 0. 0.0176(8)
Cu2 0.003(1) 0. 0. 0.003(1) 0. 0.021(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.84(1) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.044(5) 0.08(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2989(2) 1. 0 d
Cu2 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.207(3) 0.93(4) 0 d
O3 O2- 1 c 0.5 0.5 0. 0.05 0 d
O4 O2- 4 i 0.5 0. 0.10(2) 0.07(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu2+ 2.327
Ba2+ 2.000
O2- -2.000
|
1001765.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001765
loop_
_publ_author_name
'Caignaert, V'
'Millange, F'
'Hervieu, M'
'Suard, E'
'Raveau, B'
_publ_section_title
;
The manganite Nd0.5 Sr0.5 Mn O3: a rare distortion of the perovskite
;
_journal_coden_ASTM SSCOA4
_journal_issue 3
_journal_name_full 'Solid State Communications'
_journal_page_first 173
_journal_page_last 177
_journal_paper_doi 10.1016/0038-1098(96)00189-5
_journal_volume 99
_journal_year 1996
_chemical_formula_structural 'Nd0.5 Sr0.5 (Mn O3)'
_chemical_formula_sum 'Mn Nd0.5 O3 Sr0.5'
_chemical_name_systematic
;
Neodymium strontium manganese oxide (0.5/0.5/1/3)
;
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.431(2)
_cell_length_b 7.625(2)
_cell_length_c 5.477(2)
_cell_volume 226.8
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Mn Nd.5 O3 Sr.5'
_cod_database_code 1001765
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/2-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 e 0. 0.25 0.0016(22) 0.5 0 d
Sr1 Sr2+ 4 e 0. 0.25 0.0016(22) 0.5 0 d
Mn1 Mn4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 e 0. 0.25 0.5534(21) 1. 0 d
O2 O2- 8 g 0.25 0.0268(10) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Mn4+ 3.500
O2- -2.000
|
1001766.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001766
loop_
_publ_author_name
'Borel, M-M'
'Leclaire, A'
'Chardon, J'
'Michel, C'
'Raveau, B'
_publ_section_title
;
New molybdeno- and tungstodiphosphates with the (N H4)2 Mo O2 P2
O7chain-like structure
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 189
_journal_page_last 195
_journal_volume 324
_journal_year 1997
_chemical_formula_structural 'K2 (W P2 O9)'
_chemical_formula_sum 'K2 O9 P2 W'
_chemical_name_systematic 'Dipotassium catena-tungstodiphosphate'
_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 98.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.766(1)
_cell_length_b 8.002(1)
_cell_length_c 15.497(1)
_cell_volume 1689.0
_refine_ls_R_factor_all 0.039
_cod_database_code 1001766
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
W1 W6+ 8 f 0.11472(5) 0.14487(9) 0.13527(4) 1. 0 d
P1 P5+ 8 f 0.1283(3) 0.0821(5) 0.3443(2) 1. 0 d
P2 P5+ 8 f -0.0367(3) 0.5596(2) 0.5768(2) 1. 0 d
K1 K1+ 8 f 0.3543(2) 0.1619(5) 0.2613(2) 1. 0 d
K2 K1+ 8 f 0.1436(2) 0.5817(4) -0.0216(2) 1. 0 d
O1 O2- 8 f 0.1468(6) 0.331(1) 0.1866(6) 1. 0 d
O2 O2- 8 f 0.2255(7) 0.075(1) 0.1120(6) 1. 0 d
O3 O2- 8 f 0.0711(6) 0.250(1) 0.0195(6) 1. 0 d
O4 O2- 8 f 0.1220(6) 0.019(1) 0.2491(8) 1. 0 d
O5 O2- 8 f -0.0367(6) 0.181(1) 0.1449(6) 1. 0 d
O6 O2- 8 f 0.0525(6) -0.088(1) 0.0821(6) 1. 0 d
O7 O2- 8 f 0.1257(7) -0.090(1) 0.3965(6) 1. 0 d
O8 O2- 8 f 0.2226(6) 0.167(1) 0.3780(6) 1. 0 d
O9 O2- 8 f -0.0259(6) 0.352(1) 0.6296(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001767.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001767
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title 'Li Mo P2 O7'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1593
_journal_page_last 1594
_journal_volume 52
_journal_year 1996
_chemical_formula_structural 'Li Mo (P2 O7)'
_chemical_formula_sum 'Li Mo O7 P2'
_chemical_name_systematic 'Lithium molybdenum(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 109.33(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.8984(4)
_cell_length_b 8.3919(8)
_cell_length_c 7.034(1)
_cell_volume 272.8
_refine_ls_R_factor_all 0.029
_cod_database_code 1001767
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
Mo1 0.0047(1) -0.0003(3) 0.0023(1) 0.0034(1) -0.0005(3) 0.0051(1)
P1 0.0058(5) -0.0005(4) 0.0022(4) 0.0047(5) -0.0013(4) 0.0053(5)
P2 0.0060(5) -0.0001(4) 0.0015(4) 0.0060(5) 0.0008(4) 0.0053(5)
O1 0.008(2) -0.001(1) 0.009(2) 0.011(2) 0.005(2) 0.020(2)
O2 0.014(2) 0.001(1) 0.008(1) 0.007(2) 0.002(1) 0.011(2)
O3 0.011(2) 0.002(1) 0.002(1) 0.010(2) -0.001(1) 0.005(2)
O4 0.007(1) 0.002(1) -0.001(1) 0.009(2) -0.003(1) 0.015(2)
O5 0.008(2) 0.002(1) 0.003(1) 0.005(1) -0.002(1) 0.009(2)
O6 0.013(2) -0.003(1) 0.002(1) 0.007(2) -0.003(1) 0.008(1)
O7 0.008(1) 0.002(1) 0.001(1) 0.006(1) .000(1) 0.009(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
Mo1 Mo3+ 2 a 0.21270(8) 0.5 0.22578(6) 1. 0 d
P1 P5+ 2 a 0.4030(3) 0.1806(2) 0.0289(2) 1. 0 d
P2 P5+ 2 a 0.7937(3) 0.2851(2) 0.4194(2) 1. 0 d
Li1 Li1+ 2 a 0.797(2) 0.364(1) 0.821(2) 1. 0 d
O1 O2- 2 a 0.0539(9) 0.3200(6) 0.3608(7) 1. 0 d
O2 O2- 2 a 0.3985(8) 0.6822(5) 0.0963(6) 1. 0 d
O3 O2- 2 a 0.1328(8) 0.7007(5) 0.3807(6) 1. 0 d
O4 O2- 2 a 0.6172(7) 0.4331(5) 0.4226(6) 1. 0 d
O5 O2- 2 a 0.2403(8) 0.3376(4) 0.0069(5) 1. 0 d
O6 O2- 2 a 0.5967(8) 0.1593(4) 0.2607(5) 1. 0 d
O7 O2- 2 a 0.7975(7) 0.5375(4) 0.0077(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Li1+ 1.000
O2- -2.000
|
1001768.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001768
loop_
_publ_author_name
'Desgranges, L'
'Grebille, D'
'Calvarin, g'
'Chevrier, G'
'Floquet, N'
'Niepce, J-C'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 812
_journal_page_last 817
_journal_volume 49
_journal_year 1993
_chemical_compound_source 'synthetic by slow diffusion'
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.589(8)
_cell_length_b 3.589(8)
_cell_length_c 4.911(14)
_cell_volume 54.8
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1001768
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0082(1) 0.00410(5) 0. 0.0082(1) 0. 0.0106(2)
H1 0.051(1) 0.0255(5) 0. 0.051(1) 0. 0.0157(3)
Ca1 0.0042(1) 0.00210(5) 0. 0.0042(1) 0. 0.0145(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
O1 O2- 2 d 0.3333 0.6667 0.7663(1) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.5744(1) 1. 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
Ca2+ 2.000
|
1001769.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001769
loop_
_publ_author_name
'Desgranges, L'
'Grebille, D'
'Calvarin, g'
'Chevrier, G'
'Floquet, N'
'Niepce, J-C'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 812
_journal_page_last 817
_journal_volume 49
_journal_year 1993
_chemical_compound_source 'synthetic by slow diffusion'
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.589(8)
_cell_length_b 3.589(8)
_cell_length_c 4.911(14)
_cell_volume 54.8
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1001769
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0032(2) 0.0016(1) 0. 0.0032(2) 0. 0.0049(3)
H1 0.0346(4) 0.0173(2) 0. 0.0346(4) 0. 0.0107(5)
Ca1 0.0016(2) 0.0008(1) 0. 0.0016(2) 0. 0.0062(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
O1 O2- 2 d 0.3333 0.6667 0.7659(1) 1. 0 d
H1 H1+ 2 d 0.3333 0.6667 0.5715(3) 1. 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
Ca2+ 2.000
|
1001770.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001770
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
_publ_section_title
;
Le dichlorure et le dibromure de calcium hexahydrates
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2938
_journal_page_last 2940
_journal_paper_doi 10.1107/S0567740877009881
_journal_volume 33
_journal_year 1977
_chemical_compound_source synthetic
_chemical_formula_structural 'Ca Cl2 (H2 O)6'
_chemical_formula_sum 'Ca Cl2 H12 O6'
_chemical_name_mineral Antarcticite
_chemical_name_systematic 'Calcium chloride hexahydrate'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.876(2)
_cell_length_b 7.876(2)
_cell_length_c 3.954(1)
_cell_volume 212.4
_exptl_crystal_density_meas 1.71
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'H12 Ca Cl2 O6'
_cod_database_code 1001770
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 2 d 0.6667 0.3333 0.4251(1) 1. 0 d
O1 O2- 3 f -0.2125(2) 0. 0.5 1. 0 d
O2 O2- 3 e 0.3112(2) 0. 0. 1. 0 d
H1 H1+ 6 g -0.2257 0.1173 0.5078 1. 0 d
H2 H1+ 6 g 0.4368 0.1076 0.0807 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1001771.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001771
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title 'Structure cristalline de Rb Al Si3 O8'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 854
_journal_page_last 855
_journal_paper_doi 10.1107/S0567740871003078
_journal_volume 27
_journal_year 1971
_chemical_compound_source
;
sanidine - artificial from gel at 873 K, 1 kbar, for 7 d
;
_chemical_formula_structural 'Rb (Al Si3 O8)'
_chemical_formula_sum 'Al O8 Rb Si3'
_chemical_name_common 'Rubidium feldspar'
_chemical_name_systematic 'Rubidium tecto-alumotrisilicate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 116.4
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.82
_cell_length_b 12.992
_cell_length_c 7.161
_cell_volume 735.0
_refine_ls_R_factor_all 0.07
_cod_database_code 1001771
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 i 0.2958(2) 0. 0.1468(3) 1. 0 d
Al1 Al3+ 8 j 0.0104(3) 0.1904(2) 0.2227(4) 0.25 0 d
Al2 Al3+ 8 j 0.7227(3) 0.1195(2) 0.3440(4) 0.25 0 d
Si1 Si4+ 8 j 0.0104(3) 0.1904(2) 0.2227(4) 0.75 0 d
Si2 Si4+ 8 j 0.7227(3) 0.1195(2) 0.3440(4) 0.75 0 d
O1 O2- 4 g 0. 0.1525(9) 0. 1. 0 d
O2 O2- 4 i 0.664(1) 0. 0.283(2) 1. 0 d
O3 O2- 8 j 0.832(1) 0.1596(6) 0.226(1) 1. 0 d
O4 O2- 8 j 0.0464(9) 0.3145(6) 0.263(1) 1. 0 d
O5 O2- 8 j 0.1682(9) 0.1283(6) 0.403(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1001772.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001772
loop_
_publ_author_name
'Goreaud, M'
'Choisnet, J'
'Raveau, B'
'Deschanvres, A'
_publ_section_title
;
Sur les silicogermanates Ba (Si2-x Gex) O5 isotypes de la sanbornite
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 207
_journal_page_last 216
_journal_volume 11
_journal_year 1974
_chemical_compound_source synthetic
_chemical_formula_structural 'Ba (Si2 O5)'
_chemical_formula_sum 'Ba O5 Si2'
_chemical_name_mineral Sanbornite
_chemical_name_systematic 'Barium phyllo-disilicate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2ac'
_symmetry_space_group_name_H-M 'P c m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.634
_cell_length_b 7.69
_cell_length_c 13.512
_cell_volume 481.5
_exptl_crystal_density_meas 3.79
_refine_ls_R_factor_all 0.065
_cod_database_code 1001772
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
Ba1 Ba2+ 4 c 0.278 0.25 0.043 1. 0 d
Si1 Si4+ 8 d 0.371 0.054 0.319 1. 0 d
O1 O2- 4 c 0.412 0.25 0.343 1. 0 d
O2 O2- 8 d 0.148 0.043 0.232 1. 0 d
O3 O2- 8 d 0.238 0.947 0.409 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
O2- -2.000
|
1001773.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001773
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux germanates et silicates de type benitoite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 209
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(72)90107-7
_journal_volume 4
_journal_year 1972
_chemical_compound_source synthetic
_chemical_formula_structural 'Ba Sn (Si3 O9)'
_chemical_formula_sum 'Ba O9 Si3 Sn'
_chemical_name_mineral Pabstite
_chemical_name_systematic 'Barium tin(IV) cyclo-trisilicate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.728(5)
_cell_length_b 6.728(5)
_cell_length_c 9.838(5)
_cell_volume 385.7
_refine_ls_R_factor_all 0.103
_cod_database_code 1001773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d
Sn1 Sn4+ 2 c 0.3333 0.6667 0. 1. 0 d
Si1 Si4+ 6 k 0.07 0.285 0.25 1. 0 d
O1 O2- 6 k 0.25 0.191 0.25 1. 0 d
O2 O2- 12 l 0.087 0.424 0.109 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sn4+ 4.000
Si4+ 4.000
O2- -2.000
|
1001774.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001774
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Monier, J C'
_publ_section_title 'Structure de la tachydrite'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2734
_journal_page_last 2735
_journal_paper_doi 10.1107/S0567740880009806
_journal_volume 36
_journal_year 1980
_chemical_compound_source 'synthetic from solution at 348 K'
_chemical_formula_structural 'Ca Mg2 Cl6 (H2 O)12'
_chemical_formula_sum 'Ca Cl6 H24 Mg2 O12'
_chemical_name_mineral Tachyhydrite
_chemical_name_systematic 'Calcium dimagnesium chloride dodecahydrate'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3*'
_symmetry_space_group_name_H-M 'R -3 :R'
_cell_angle_alpha 76.04(2)
_cell_angle_beta 76.04(2)
_cell_angle_gamma 76.04(2)
_cell_formula_units_Z 1
_cell_length_a 8.215(2)
_cell_length_b 8.215(2)
_cell_length_c 8.215(2)
_cell_volume 512.2
_exptl_crystal_density_meas 1.63
_refine_ls_R_factor_all 0.021
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_original_formula_sum 'H24 Ca Cl6 Mg2 O12'
_cod_database_code 1001774
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 6 f 0.27068(4) 0.16138(4) -0.15443(4) 1. 0 d
Mg1 Mg2+ 2 c 0.32405(4) 0.32405(4) 0.32405(4) 1. 0 d
O1 O2- 6 f -0.48186(15) 0.20142(18) 0.45471(16) 1. 0 d
O2 O2- 6 f 0.44369(4) 0.18449(15) 0.13688(15) 1. 0 d
H1 H1+ 6 f 0.504(6) 0.155(6) 0.541(6) 1. 0 d
H2 H1+ 6 f -0.386(6) 0.193(6) 0.401(6) 1. 0 d
H3 H1+ 6 f 0.388(3) 0.172(3) 0.0061(3) 1. 0 d
H4 H1+ 6 f 0.525(5) 0.104(5) 0.137(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
Mg2+ 2.000
O2- -2.000
H1+ 1.000
|
1001775.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001775
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et identification de deux oxydes doubles de tantale et d'etain.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2340
_journal_page_last 2342
_journal_volume 240
_journal_year 1955
_chemical_compound_source
;
synthetic from melt, and from Sukula, SW Finland
;
_chemical_formula_structural 'Sn (Ta O3)'
_chemical_formula_sum 'O3 Sn Ta'
_chemical_name_mineral Sukulaite
_chemical_name_systematic 'Tin tantalate(IV)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.880(4)
_cell_length_b 3.880(4)
_cell_length_c 3.880(4)
_cell_volume 58.4
_exptl_crystal_density_meas 8.3
_cod_database_code 1001775
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 1 a 0. 0. 0. 1. 0 d
Ta1 Ta4+ 1 b 0.5 0.5 0.5 1. 0 d
O1 O2- 3 c 0. 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
Ta4+ 4.000
O2- -2.000
|
1001776.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001776
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Contribution a l'etude de quelques oxydes doubles que forme le tantale
avec l'etain, l'uranium et le calcium.
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 1
_journal_page_last 21
_journal_volume 83
_journal_year 1960
_chemical_compound_source
;
synthetic by heating U Ta2 O8 at 1973 K for 30 min
;
_chemical_formula_structural 'U (Ta2 O7)'
_chemical_formula_sum 'O7 Ta2 U'
_chemical_name_mineral Uranmicrolite
_chemical_name_systematic 'Uranium ditantalate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.37(5)
_cell_length_b 10.37(5)
_cell_length_c 10.37(5)
_cell_volume 1115.2
_exptl_crystal_thermal_history 'heating U Ta2 O8 at 1973 K for 30 min'
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001776
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0.125 0.125 0.125 1. 0 d
U1 U4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 8 b 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.20(1) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
U4+ 4.000
O2- -2.000
|
1001777.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001777.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001777
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et identification d'un oxyde double de tantale et d'uranium.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1534
_journal_page_last 1536
_journal_volume 243
_journal_year 1956
_chemical_compound_source
;
synthetic by heating U Ta2 O8 at 1973 K for 30 min
;
_chemical_formula_structural 'U2 (Ta2 O7)'
_chemical_formula_sum 'O7 Ta2 U2'
_chemical_name_mineral Uranmicrolite
_chemical_name_systematic 'Diuranium ditantalate(III)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.37
_cell_length_b 10.37
_cell_length_c 10.37
_cell_volume 1115.2
_exptl_crystal_thermal_history 'heating U Ta2 O8 at 1973 K for 30 min'
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001777
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta3+ 16 c 0.125 0.125 0.125 1. 0 d
U1 U4+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 8 b 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.20(1) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta3+ 3.000
U4+ 4.000
O2- -2.000
|
1001778.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 16:18:34 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001778
loop_
_publ_author_name
'Groult, D.'
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_compound_source 'synthetic from solution, heated to 373 K'
_chemical_formula_structural 'Pb (Nb2 O6) (H2 O)'
_chemical_formula_sum 'H2 Nb2 O7 Pb'
_chemical_name_mineral Plumbopyrochlore
_chemical_name_systematic 'Lead diniobate hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.578(5)
_cell_length_b 10.578(5)
_cell_length_c 10.578(5)
_cell_volume 1183.6
_exptl_crystal_density_meas 5.68
_exptl_crystal_thermal_history 'heated to 373 K'
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001778
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
Pb1 Pb2+ 16 d 0.5 0.5 0.5 0.5 0 d
O1 O2- 16 d 0.5 0.5 0.5 0.5 2 d
O2 O2- 48 f 0.311(2) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Pb2+ 2.000
O2- -2.000
H1+ 1.000
|
1001779.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-10 16:18:34 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001779
loop_
_publ_author_name
'Groult, D.'
'Michel, C.'
'Raveau, B.'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_compound_source 'synthetic from solution, heated to 373 K'
_chemical_formula_structural 'Pb Ta2 O6 H2 O'
_chemical_formula_sum 'H2 O7 Pb Ta2'
_chemical_name_mineral Plumbomicrolite
_chemical_name_systematic 'Lead tantalate hydrate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.560(5)
_cell_length_b 10.560(5)
_cell_length_c 10.560(5)
_cell_volume 1177.6
_exptl_crystal_density_meas 7.66
_exptl_crystal_thermal_history 'heated to 373 K'
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1001779
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0. 0. 0. 1. 0 d
Pb1 Pb2+ 16 d 0.5 0.5 0.5 0.5 0 d
O1 O2- 16 d 0.5 0.5 0.5 0.5 2 d
O2 O2- 48 f 0.329(3) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Pb2+ 2.000
O2- -2.000
H1+ 1.000
|
1001780.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001780
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales de l'oxynitrure de silicium sous contraintes
thermiques
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1207
_journal_page_last 1213
_journal_paper_doi 10.1016/0025-5408(80)90022-7
_journal_volume 15
_journal_year 1980
_chemical_compound_source synthetic
_chemical_formula_structural 'Si2 N2 O'
_chemical_formula_sum 'N2 O Si2'
_chemical_name_mineral Sinoite
_chemical_name_systematic 'Disilicon dinitride oxide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.869(2)
_cell_length_b 5.493(1)
_cell_length_c 4.849(1)
_cell_volume 236.2
_exptl_crystal_density_meas 2.77
_refine_ls_R_factor_all 0.08
_cod_database_code 1001780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 b 0.1808(5) 0.153(1) 0.269(2) 1. 0 d
O1 O2- 4 a 0. 0.2125(9) 0.23 1. 0 d
N1 N3- 8 b 0.2177(2) 0.1264(5) 0.624(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
N3- -3.000
|
1001781.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001781
loop_
_publ_author_name
'Billy, M'
'Labbe, J C'
'Selvaraj, A'
'Roult, G'
_publ_section_title
;
Modifications structurales de l'oxynitrure de silicium sous contraintes
thermiques
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1207
_journal_page_last 1213
_journal_paper_doi 10.1016/0025-5408(80)90022-7
_journal_volume 15
_journal_year 1980
_chemical_compound_source synthetic
_chemical_formula_structural 'Si2 N2 O'
_chemical_formula_sum 'N2 O Si2'
_chemical_name_mineral Sinoite
_chemical_name_systematic 'Disilicon dinitride oxide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.884(2)
_cell_length_b 5.522(1)
_cell_length_c 4.873(1)
_cell_volume 239.1
_refine_ls_R_factor_all 0.08
_cod_database_code 1001781
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 b 0.181(1) 0.149(3) 0.271(4) 1. 0 d
O1 O2- 4 a 0. 0.2040(26) 0.23 1. 0 d
N1 N3- 8 b 0.2198(5) 0.1267(13) 0.626(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
N3- -3.000
|
1001782.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001782
loop_
_publ_author_name
'Fejdi, P.'
'Poullen, J. F.'
'Gasperin, M.'
_publ_section_title
;
Affinement de la structure de la vivianite Fe3(PO4)2*8H2O
Locality: synthetic
;
_journal_name_full 'Bulletin de Mineralogie'
_journal_page_first 135
_journal_page_last 138
_journal_volume 103
_journal_year 1980
_chemical_compound_source 'from Huanuni tin mine, Bolivia'
_chemical_formula_structural 'Fe3 (P O4)2 (H2 O)8'
_chemical_formula_sum 'Fe3 H16 O16 P2'
_chemical_name_mineral Vivianite
_chemical_name_systematic 'Triiron bis(phosphate(V)) octahydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 104.27(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.086(3)
_cell_length_b 13.441(4)
_cell_length_c 4.703(2)
_cell_volume 617.9
_exptl_crystal_density_meas 2.69
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H16 Fe3 O16 P2'
_cod_database_code 1001782
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 4 g 0. 0.3898 0. 1. 0 d
P1 P5+ 4 i 0.3139(1) 0. 0.3751(1) 1. 0 d
O1 O2- 4 i 0.1579(1) 0. 0.3632(4) 1. 0 d
O2 O2- 4 i 0.3906(1) 0. 0.6981(4) 1. 0 d
O3 O2- 8 j 0.3449(1) 0.0954(1) 0.2224(3) 1. 0 d
O4 O2- 8 j 0.1019(1) 0.1172(1) 0.7994(3) 1. 2 d
O5 O2- 8 j 0.3962(1) 0.2246(1) 0.7114(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
_database_code_amcsd 0012069
|
1001783.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001783
loop_
_publ_author_name
'Dormann, J.'
'Gasperin, M.'
'Poullen, J. F.'
_publ_section_title
'Etude structurale de la sequence d'oxydation de la vivianite Fe3(PO4)2*8(H2O)'
_journal_name_full 'Bulletin de Mineralogie'
_journal_page_first 147
_journal_page_last 160
_journal_volume 105
_journal_year 1982
_chemical_compound_source 'from Kamysch-Burun, USSR'
_chemical_formula_structural 'Fe3 (P O4)2 (H2 O)8'
_chemical_formula_sum 'Fe3 H16 O16 P2'
_chemical_name_mineral Metavivianite
_chemical_name_systematic 'Triiron bis(phosphate(V)) octahydrate'
_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 95.04(1)
_cell_angle_beta 96.94(1)
_cell_angle_gamma 107.72(1)
_cell_formula_units_Z 1
_cell_length_a 7.84(1)
_cell_length_b 9.11(1)
_cell_length_c 4.67(1)
_cell_volume 312.6
_exptl_crystal_density_meas 2.69
_refine_ls_R_factor_all 0.133
_cod_original_formula_sum 'H16 Fe3 O16 P2'
_cod_database_code 1001783
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
Fe1 Fe2+ 1 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 2 i 0.3708(5) 0.5921(4) 0.4908(7) 1. 0 d
P1 P5+ 2 i 0.6906(8) 0.6717(7) 0.0456(12) 1. 0 d
O1 O2- 2 i 0.2449(24) 0.4449(21) 0.1257(39) 1. 0 d
O2 O2- 2 i 0.4521(25) 0.2831(19) 0.1439(36) 1. 0 d
O3 O2- 2 i 0.8490(25) 0.8192(21) 0.1651(39) 1. 0 d
O4 O2- 2 i 0.9169(27) 0.1356(23) 0.2658(43) 1. 2 d
O5 O2- 2 i 0.3736(27) 0.7891(23) 0.2952(42) 1. 2 d
O6 O2- 2 i 0.2094(23) 0.0039(20) 0.2992(37) 1. 2 d
O7 O2- 2 i 0.6135(21) 0.6050(18) 0.3098(34) 1. 0 d
O8 O2- 2 i 0.8525(27) 0.4076(23) 0.3337(43) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
_database_code_amcsd 0012078
|
1001784.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001784
loop_
_publ_author_name
'Leclaire, A'
'Ledesert, M'
'Monier, J C'
'Daoud, A'
'Damak, M'
_publ_section_title
;
Structure du disulfate acide de triammonium. Une redetermination.
Relations des chaines de liaisons hydrogene avec la morphologie et la
conductivite eletrique
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 209
_journal_page_last 213
_journal_volume 41
_journal_year 1985
_chemical_compound_source synthetic
_chemical_formula_structural '(N H4)3 H (S O4)2'
_chemical_formula_sum 'H13 N3 O8 S2'
_chemical_name_mineral Letovicite
_chemical_name_systematic 'Ammonium hydrogensulfate sulfate(VI)'
_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 101.829(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.435(2)
_cell_length_b 5.865(1)
_cell_length_c 10.1696(8)
_cell_volume 901.1
_exptl_crystal_density_meas 1.83
_refine_ls_R_factor_all 0.029
_cod_database_code 1001784
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
S1 S6+ 8 f 0.11418(2) 0.21828(6) 0.46135(3) 1. 0 d
N1 N3- 4 e 0.5 0.23039(38) 0.25 1. 0 d
N2 N3- 8 f 0.19893(10) 0.27573(27) 0.15266(13) 1. 0 d
O1 O2- 8 f 0.01415(7) 0.18463(26) 0.44256(14) 1. 0 d
O2 O2- 8 f 0.15024(8) 0.22318(31) 0.60589(10) 1. 0 d
O3 O2- 8 f 0.12909(10) 0.43451(24) 0.39838(16) 1. 0 d
O4 O2- 8 f 0.14906(9) 0.02625(25) 0.39784(17) 1. 0 d
H1 H1+ 8 f -0.001(5) 0.047(12) 0.479(7) 0.5 0 d
H2 H1+ 8 f 0.476(4) 0.150(11) 0.191(6) 1. 0 d
H3 H1+ 8 f 0.461(6) 0.304(17) 0.276(10) 1. 0 d
H4 H1+ 8 f 0.186(3) 0.284(10) 0.228(5) 1. 0 d
H5 H1+ 8 f 0.193(3) 0.153(10) 0.113(5) 1. 0 d
H6 H1+ 8 f 0.257(3) 0.31(1) 0.164(5) 1. 0 d
H7 H1+ 8 f 0.175(3) 0.389(10) 0.112(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1001785.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001785
loop_
_publ_author_name
'Baraton, M I'
'Billy, M'
'Labbe, J C'
'Quintard, P'
'Roult, G'
_publ_section_title
;
L'Oxynitrure de Silicium : Si2 N2 O II. Evolution Structurale et
Endommagement par Irradiation aux Neutrons Rapides
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1087
_journal_page_last 1099
_journal_paper_doi 10.1016/0025-5408(88)90198-5
_journal_volume 23
_journal_year 1988
_chemical_compound_source synthetic
_chemical_formula_structural 'Si2 N2 O'
_chemical_formula_sum 'N2 O Si2'
_chemical_name_mineral Sinoite
_chemical_name_systematic 'Disilicon dinitride oxide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8709(4)
_cell_length_b 5.4907(2)
_cell_length_c 4.8500(2)
_cell_volume 236.2
_exptl_crystal_density_meas 2.77
_cod_database_code 1001785
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 b 0.18 0.1545 0.2769 1. 0 d
O1 O2- 4 a 0. 0.215 0.23 1. 0 d
N1 N3- 8 b 0.2171 0.1268 0.6283 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
N3- -3.000
|
1001786.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001786
loop_
_publ_author_name
'Baraton, M I'
'Billy, M'
'Labbe, J C'
'Quintard, P'
'Roult, G'
_publ_section_title
;
L'Oxynitrure de Silicium : Si2 N2 O II. Evolution Structurale et
Endommagement par Irradiation aux Neutrons Rapides
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1087
_journal_page_last 1099
_journal_paper_doi 10.1016/0025-5408(88)90198-5
_journal_volume 23
_journal_year 1988
_chemical_compound_source synthetic
_chemical_formula_structural 'Si2 N2 O'
_chemical_formula_sum 'N2 O Si2'
_chemical_name_mineral 'Sinoite irradiated'
_chemical_name_systematic
;
Disilicon dinitride oxide - irradiated sample
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.8911(2)
_cell_length_b 5.4781(3)
_cell_length_c 4.8302(2)
_cell_volume 235.3
_exptl_crystal_density_meas 2.77
_cod_database_code 1001786
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 b 0.1793 0.1512 0.2798 1. 0 d
O1 O2- 4 a 0. 0.218 0.23 1. 0 d
N1 N3- 8 b 0.2159 0.129 0.6362 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
N3- -3.000
|
1001787.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001787.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001787
loop_
_publ_author_name
'Desgranges, L'
'Grebille, D'
'Calvarin, g'
'Chevrier, G'
'Floquet, N'
'Niepce, J-C'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 812
_journal_page_last 817
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.589(8)
_cell_length_b 3.589(8)
_cell_length_c 4.911(14)
_cell_volume 54.8
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1001787
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0083(1) 0.00415(5) 0. 0.0083(1) 0. 0.0105(1)
H1 0.0353(11) 0.0187(6) 0.0025(5) 0.0353(11) -0.0025(5) 0.0162(3)
Ca1 0.0041(1) 0.00205(5) 0. 0.0041(1) 0. 0.0145(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
O1 O2- 2 d 0.3333 0.6667 0.7663(1) 1. 0 d
H1 H1+ 6 i 0.3606(9) 0.7212(18) 0.5762(2) 0.333 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
Ca2+ 2.000
|
1001788.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001788
loop_
_publ_author_name
'Desgranges, L'
'Grebille, D'
'Calvarin, g'
'Chevrier, G'
'Floquet, N'
'Niepce, J-C'
_publ_section_title
;
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 812
_journal_page_last 817
_journal_volume 49
_journal_year 1993
_chemical_compound_source 'synthetic by slow diffusion'
_chemical_formula_structural 'Ca (O H)2'
_chemical_formula_sum 'Ca H2 O2'
_chemical_name_mineral Portlandite
_chemical_name_systematic 'Calcium hydroxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.589(8)
_cell_length_b 3.589(8)
_cell_length_c 4.911(14)
_cell_volume 54.8
_exptl_crystal_density_meas 2.24
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'H2 Ca O2'
_cod_database_code 1001788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0031(1) 0.00155(5) 0. 0.0031(1) 0. 0.0044(4)
H1 0.0204(16) 0.0136(6) 0.0014(3) 0.0204(16) -0.0014(3) 0.0113(5)
Ca1 0.0015(2) 0.00075(10) 0. 0.0015(2) 0. 0.0061(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
O1 O2- 2 d 0.3333 0.6667 0.7658(1) 1. 0 d
H1 H1+ 6 i 0.3599(12) 0.7198(24) 0.5725(3) 0.333 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
Ca2+ 2.000
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