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1004025.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-24 12:43:27 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004025
loop_
_publ_author_name
'Reinert, P.'
'Zabukovec Logar, N.'
'Patarin, J.'
'Kaucic, V.'
_publ_section_title
;
Synthesis and structure of
[Zn~8~(HPO~4~)~8~(H~2~PO~4~)~8~] · [(C~2~H~8~N)~8~] · 4H~2~O
;
_journal_coden_ASTM EJSCE5
_journal_issue 4-5
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 373
_journal_page_last 387
_journal_paper_doi 10.1016/S0992-4361(98)80433-5
_journal_volume 35
_journal_year 1998
_chemical_formula_structural
;
((C H3)2 N H2)8 (Zn8 (H P O4)8 (H2 P O4)8) (H2 O)4
;
_chemical_formula_sum 'C16 H96 N8 O68 P16 Zn8'
_chemical_name_systematic
;
Octakis(dimethylammonium)
octakis(hydrogenphosphato(V))octakis(dihydrogenphosphato(V))octazincate
tetrahydrate
;
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 98.793(5)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 12.6450(7)
_cell_length_b 10.8477(5)
_cell_length_c 14.6311(4)
_cell_volume 1983.3
_refine_ls_R_factor_all 0.062
_cod_depositor_comments
;
Removing redundant attached hydrogen atoms and correcting the summary chemical
formula.
Antanas Vaitkus,
2018-01-24
;
_cod_database_code 1004025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_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
Zn1 0.0148(3) -0.0006(2) -0.0016(2) 0.0186(2) -0.0012(2) 0.0143(3)
Zn2 0.0146(3) -0.0024(2) -0.0013(2) 0.0217(3) -0.0025(2) 0.0143(3)
P1 0.0120(6) -0.0004(4) -0.0031(5) 0.0185(6) -0.0026(4) 0.0189(7)
P2 0.0137(6) 0.0035(4) -0.0009(5) 0.0188(5) -0.0010(4) 0.0169(6)
P3 0.0138(6) -0.0030(4) -0.0018(4) 0.0220(6) -0.0003(4) 0.0122(6)
P4 0.0147(6) 0.0012(4) -0.0011(4) 0.0190(6) 0.0008(4) 0.0131(5)
O1 0.015(2) -0.002(2) -0.002(2) 0.042(2) -0.004(1) 0.012(2)
O2 0.042(3) 0.005(2) -0.005(2) 0.024(2) -0.003(2) 0.024(2)
O3 0.028(3) -0.018(2) -0.004(2) 0.054(3) -0.004(2) 0.022(2)
O4 0.037(3) 0.007(2) 0.012(2) 0.037(2) 0.012(2) 0.019(2)
O5 0.008(2) 0.007(2) -0.007(1) 0.042(2) 0.001(2) 0.019(2)
O6 0.035(2) .000(2) -0.010(2) 0.020(2) -0.013(2) 0.025(2)
O7 0.037(3) 0.009(2) 0.012(2) 0.031(2) 0.009(2) 0.025(2)
O8 0.019(2) -0.008(2) -0.018(1) 0.032(2) 0.002(2) 0.020(2)
O9 0.023(2) 0.003(1) -0.007(2) 0.022(2) -0.002(2) 0.030(2)
O10 0.044(3) -0.002(2) 0.018(2) 0.020(2) -0.002(2) 0.033(2)
O11 0.022(2) 0.006(3) -0.004(2) 0.081(5) 0.008(2) 0.019(2)
O12 0.026(2) 0.001(2) -0.011(2) 0.021(2) -0.008(2) 0.034(3)
O13 0.039(3) -0.009(2) 0.020(2) 0.033(3) -0.007(2) 0.036(3)
O14 0.033(3) 0.017(2) -0.004(2) 0.048(3) .000(2) 0.024(2)
O15 0.064(4) -0.014(2) 0.044(3) 0.024(2) -0.013(2) 0.051(3)
O16 0.027(2) -0.002(2) 0.008(2) 0.033(2) -0.001(2) 0.024(2)
N1 0.040(3) 0.003(2) -0.005(2) 0.036(3) 0.001(2) 0.026(2)
C1 0.051(5) -0.003(5) 0.008(4) 0.067(6) 0.018(4) 0.046(5)
C2 0.075(7) 0.001(4) -0.013(4) 0.042(4) -0.007(3) 0.037(4)
N2 0.038(3) 0.001(3) 0.022(3) 0.033(3) -0.008(3) 0.067(4)
C3 0.052(6) 0.005(4) 0.001(5) 0.051(5) -0.011(5) 0.092(9)
C4 0.051(5) 0.015(4) 0.005(4) 0.051(5) -0.002(4) 0.057(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0.89857(4) 0.11832(5) 0.42272(3) 1. 0 d
Zn2 Zn2+ 4 a 0.15261(4) 0.36613(6) 0.50127(3) 1. 0 d
P1 P5+ 4 a 0.9153(1) 0.3713(1) 0.5415(1) 1. 0 d
P2 P5+ 4 a 0.1350(1) 0.1087(1) 0.3845(1) 1. 0 d
P3 P5+ 4 a 0.1809(1) 0.5128(1) 0.31305(9) 1. 0 d
P4 P5+ 4 a 0.3676(1) 0.4755(1) 0.61224(9) 1. 0 d
O1 O2- 4 a 0.0357(4) 0.3900(4) 0.5716(3) 1. 0 d
O2 O2- 4 a 0.1583(4) 0.1977(4) 0.4632(3) 1. 0 d
O3 O2- 4 a 0.2667(4) 0.3990(6) 0.6005(3) 1. 0 d
O4 O2- 4 a 0.1380(4) 0.4800(5) 0.4006(3) 1. 0 d
O5 O2- 4 a 0.0139(3) 0.0950(5) 0.3512(3) 1. 0 d
O6 O2- 4 a 0.8881(4) 0.2867(4) 0.4605(3) 1. 0 d
O7 O2- 4 a 0.4072(4) 0.5002(5) 0.5213(4) 1. 0 d
O8 O2- 4 a 0.2731(4) 0.6025(5) 0.3269(3) 1. 0 d
O9 O2- 4 a 0.1856(4) -0.0170(4) 0.4093(3) 1. 0 d
O10 O2- 4 a 0.3539(5) 0.5936(4) 0.6659(4) 1. 0 d
O11 O2- 4 a 0.0853(4) 0.5796(7) 0.2520(3) 1. 0 d
O12 O2- 4 a 0.8663(4) 0.5009(4) 0.5178(4) 1. 0 d
O13 O2- 4 a 0.8634(5) 0.3256(5) 0.6264(4) 1. 0 d
O14 O2- 4 a 0.4600(5) 0.3980(6) 0.6680(4) 1. 0 d
O15 O2- 4 a 0.2111(6) 0.3961(5) 0.2629(4) 1. 0 d
O16 O2- 4 a 0.1865(4) 0.1543(5) 0.2995(3) 1. 0 d
N1 N3- 4 a 0.2633(5) 0.8549(6) 0.2619(4) 1. 0 d
C1 C4+ 4 a 0.8678(9) 0.399(1) 0.2482(7) 1. 0 d
C2 C4+ 4 a 0.178(1) 0.8852(9) 0.1836(7) 1. 0 d
N2 N3- 4 a 0.5444(5) 0.3133(6) 0.4744(6) 1. 0 d
C3 C4+ 4 a 0.470(1) 0.257(1) 0.398(1) 1. 0 d
C4 C4+ 4 a 0.5991(9) 0.226(1) 0.5403(8) 1. 0 d
H1 H1+ 4 a 0.102(4) 0.594(1) 0.201(3) 1. 0 d
H2 H1+ 4 a 0.808(4) 0.505(4) 0.534(7) 1. 0 d
H3 H1+ 4 a 0.891(7) 0.362(8) 0.673(2) 1. 0 d
H4 H1+ 4 a 0.469(6) 0.419(7) 0.722(2) 1. 0 d
H5 H1+ 4 a 0.243(9) 0.4159(8) 0.221(6) 1. 0 d
H6 H1+ 4 a 0.243(5) 0.117(7) 0.298(5) 1. 0 d
H7 H1+ 4 a 0.2463(5) 0.8884(6) 0.3141(4) 1. 0 d
H8 H1+ 4 a 0.2661(5) 0.7726(6) 0.2695(4) 1. 0 d
H9 H1- 4 a 0.889(3) 0.359(6) 0.196(4) 1. 0 d
H10 H1- 4 a 0.919(2) 0.382(8) 0.302(3) 1. 0 d
H11 H1- 4 a 0.865(2) 0.486(2) 0.238(6) 1. 0 d
H12 H1- 4 a 0.110(2) 0.857(7) 0.197(3) 1. 0 d
H13 H1- 4 a 0.193(4) 0.845(7) 0.128(2) 1. 0 d
H14 H1- 4 a 0.175(5) -0.027(1) 0.174(4) 1. 0 d
H15 H1+ 4 a 0.5938(5) 0.3571(6) 0.4501(6) 1. 0 d
H16 H1+ 4 a 0.5075(5) 0.3662(6) 0.5049(6) 1. 0 d
H17 H1- 4 a 0.437(7) 0.321(1) 0.358(4) 1. 0 d
H18 H1- 4 a 0.416(5) 0.211(8) 0.423(1) 1. 0 d
H19 H1- 4 a 0.509(2) 0.203(8) 0.363(5) 1. 0 d
H20 H1- 4 a 0.547(1) 0.181(6) 0.569(4) 1. 0 d
H21 H1- 4 a 0.647(5) 0.269(1) 0.587(3) 1. 0 d
H22 H1- 4 a 0.639(6) 0.169(5) 0.509(1) 1. 0 d
O17 O2- 4 . . . . . 2 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
N3- -3.000
C4+ 4.000
H1+ 1.000
H1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012623
|
1004026.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004026
loop_
_publ_author_name
'Val\'ero, R.'
'Paillaud, J. L.'
'Durand, B.'
'Guth, J. L.'
'Chopin, T.'
_publ_section_title
;
Rietveld refinement of two fluoro-hydroxy-zircons
;
_journal_coden_ASTM EJSCE5
_journal_issue 10-11
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 735
_journal_page_last 743
_journal_paper_doi 10.1016/S0992-4361(99)80013-7
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Zr (Si O4)0.305 ((O H)0.98 F1.8)'
_chemical_formula_sum 'F1.8 H0.98 O2.2 Si0.305 Zr'
_chemical_name_systematic
;
Zirconium silicate hydroxide fluoride (1/0.31/0.98/1.8)
;
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.64025(3)
_cell_length_b 6.64025(3)
_cell_length_c 5.92625(6)
_cell_volume 261.3
_database_code_amcsd 0012624
_refine_ls_R_factor_all 0.018
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'H.98 F1.8 O2.2 Si.305 Zr'
_cod_database_code 1004026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+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,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0. 0.75 0.125 1. 0 d
Si1 Si4+ 4 b 0. 0.75 0.625 0.305(4) 0 d
O1 O2- 16 h 0. 0.0630(2) 0.19038(22) 0.55 0 d
F1 F1- 16 h 0. 0.0630(2) 0.19038(22) 0.45 0 d
H1 H1+ 32 i -1. -1. -1. 0.1225 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
F1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012624
|
1004027.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004027
loop_
_publ_author_name
'Val\'ero, R.'
'Paillaud, J. L.'
'Durand, B.'
'Guth, J. L.'
'Chopin, T.'
_publ_section_title
;
Rietveld refinement of two fluoro-hydroxy-zircons
;
_journal_coden_ASTM EJSCE5
_journal_issue 10-11
_journal_name_full
;
European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first 735
_journal_page_last 743
_journal_paper_doi 10.1016/S0992-4361(99)80013-7
_journal_volume 35
_journal_year 1998
_chemical_formula_structural 'Zr (Si O4)0.206 ((O H)1.376 F1.8)'
_chemical_formula_sum 'F1.8 H1.376 O2.2 Si0.206 Zr'
_chemical_name_systematic
;
Zirconium silicate hydroxide fluoride (1/0.21/1.38/1.8)
;
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.64821(2)
_cell_length_b 6.64821(2)
_cell_length_c 5.90758(4)
_cell_volume 261.1
_database_code_amcsd 0012625
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'H1.376 F1.8 O2.2 Si.206 Zr'
_cod_database_code 1004027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+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,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0. 0.75 0.125 1. 0 d
Si1 Si4+ 4 b 0. 0.75 0.625 0.206(4) 0 d
O1 O2- 16 h 0. 0.06306(24) 0.18865(22) 0.55 0 d
F1 F1- 16 h 0. 0.06306(24) 0.18865(22) 0.45 0 d
H1 H1+ 32 i -1. -1. -1. 0.172 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
F1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012625
|
1004028.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004028
loop_
_publ_author_name
'Josien, L.'
'Simon-Masseron, A.'
'Gramlich, V.'
'Patarin, J.'
'Rouleau, L.'
_publ_section_title
;
Synthesis and crystal structure of IM-6, a new open framework cobalt-gallium
phosphate with 10- and 12-membered pore openings
;
_journal_issue 4
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 856
_journal_page_last 861
_journal_paper_doi 10.1002/chem.200390095
_journal_volume 9
_journal_year 2003
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_sum 'C10 H30 Co4 Ga6 N4 O41 P10'
_chemical_formula_weight 1826.12
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 63.47(16)
_cell_angle_beta 74.56(16)
_cell_angle_gamma 76.03(17)
_cell_formula_units_Z 1
_cell_length_a 9.848(20)
_cell_length_b 12.470(32)
_cell_length_c 12.603(28)
_cell_measurement_reflns_used 16
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25
_cell_measurement_theta_min 20
_cell_volume 1321.2(52)
_computing_cell_refinement 'STOE DIF4'
_computing_data_collection 'PICKER STOE DIF4'
_computing_data_reduction 'STOE REDU4'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method ' \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0848
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 2717
_diffrn_reflns_theta_max 49.95
_diffrn_reflns_theta_min 3.99
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time ?
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 16.773
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 2.295
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 890
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.07
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.925
_refine_diff_density_min -0.975
_refine_diff_density_rms 0.206
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 1.001
_refine_ls_goodness_of_fit_obs 1.073
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 349
_refine_ls_number_reflns 2717
_refine_ls_number_restraints 79
_refine_ls_restrained_S_all 0.995
_refine_ls_restrained_S_obs 1.060
_refine_ls_R_factor_all 0.1169
_refine_ls_R_factor_obs 0.0629
_refine_ls_shift/esd_max 0.004
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.1872
_refine_ls_wR_factor_obs 0.1535
_reflns_number_observed 1716
_reflns_number_total 2717
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+13.0469P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M P-1
_cod_database_code 1004028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.025(2) 0.022(2) 0.025(2) -0.0049(11) -0.0129(10) -0.0007(10)
Ga5 0.026(2) 0.025(2) 0.016(2) -0.0068(11) -0.0093(10) -0.0032(10)
Ga2 0.025(2) 0.026(2) 0.016(2) -0.0021(11) -0.0094(10) -0.0057(10)
Ga4 0.028(2) 0.020(2) 0.022(2) -0.0014(11) -0.0112(10) -0.0028(10)
Ga3 0.033(2) 0.032(2) 0.029(2) -0.0004(12) -0.0159(12) -0.0101(11)
Co1 0.025(2) 0.022(2) 0.025(2) -0.0049(11) -0.0129(10) -0.0007(10)
Co5 0.026(2) 0.025(2) 0.016(2) -0.0068(11) -0.0093(10) -0.0032(10)
Co2 0.025(2) 0.026(2) 0.016(2) -0.0021(11) -0.0094(10) -0.0057(10)
Co4 0.028(2) 0.020(2) 0.022(2) -0.0014(11) -0.0112(10) -0.0028(10)
Co3 0.033(2) 0.032(2) 0.029(2) -0.0004(12) -0.0159(12) -0.0101(11)
P4 0.028(3) 0.028(3) 0.025(3) -0.010(2) -0.011(2) -0.001(2)
P1 0.030(3) 0.023(3) 0.026(3) -0.001(2) -0.014(2) -0.007(2)
P2 0.048(3) 0.027(3) 0.020(3) -0.005(2) -0.012(2) -0.006(2)
P3 0.029(3) 0.032(3) 0.027(3) -0.004(2) -0.017(2) -0.007(2)
P5 0.025(3) 0.033(3) 0.018(2) -0.008(2) -0.009(2) -0.006(2)
O13 0.067(9) 0.032(7) 0.017(6) 0.000(6) -0.020(6) -0.009(6)
O19 0.040(7) 0.033(7) 0.038(7) 0.001(6) -0.027(6) -0.001(6)
O8 0.035(7) 0.036(7) 0.041(7) -0.018(6) -0.013(6) 0.000(6)
O14 0.056(9) 0.041(8) 0.057(9) -0.023(7) -0.028(7) -0.006(6)
O4 0.043(8) 0.082(10) 0.061(9) -0.040(8) 0.001(7) -0.023(7)
O7 0.075(9) 0.027(7) 0.027(7) 0.005(6) -0.018(6) -0.002(6)
O15 0.044(8) 0.046(9) 0.066(9) -0.024(7) -0.010(7) 0.000(7)
O6 0.018(7) 0.080(10) 0.036(7) -0.028(7) -0.006(6) -0.001(6)
O16 0.056(8) 0.039(8) 0.038(7) -0.010(6) -0.010(6) -0.023(6)
O20 0.040(8) 0.103(12) 0.020(7) -0.023(7) 0.006(6) -0.035(7)
O1 0.036(8) 0.043(8) 0.058(9) -0.021(7) -0.026(6) 0.015(6)
O18 0.045(8) 0.033(7) 0.024(7) -0.004(6) 0.001(6) -0.006(6)
O12 0.029(7) 0.035(8) 0.063(9) 0.009(7) -0.014(6) -0.011(6)
O3 0.121(13) 0.020(7) 0.041(8) -0.003(6) -0.024(8) 0.003(8)
O2 0.089(11) 0.060(9) 0.029(7) -0.003(7) -0.033(7) -0.039(8)
O11 0.076(11) 0.103(13) 0.045(9) -0.029(9) -0.007(8) 0.015(9)
O10 0.093(11) 0.032(8) 0.042(8) -0.004(7) -0.027(7) -0.018(7)
O9 0.037(8) 0.067(9) 0.044(8) -0.017(7) -0.015(6) -0.028(7)
O5 0.057(8) 0.044(8) 0.012(6) -0.005(6) -0.004(6) -0.004(6)
O17 0.133(14) 0.047(9) 0.036(8) -0.022(7) -0.016(9) 0.013(9)
C2 0.175(28) 0.172(28) 0.200(32) -0.124(24) -0.011(23) -0.083(23)
C3 0.098(23) 0.214(35) 0.176(33) -0.138(29) -0.054(22) 0.021(24)
N1 0.203(33) 0.219(32) 0.157(30) -0.030(26) -0.033(25) -0.011(27)
C4 0.182(56) 0.116(48) 0.068(38) 0.020(35) 0.013(38) 0.059(43)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga1 Ga 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.62(6) d P .
Ga5 Ga -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.54(6) d P .
Ga2 Ga -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.59(6) d P .
Ga4 Ga -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(6) d P .
Ga3 Ga -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.47(6) d P .
Co1 Co 0.2002(2) 0.8825(2) 0.5181(2) 0.0243(12) Uani 0.38(7) d P .
Co5 Co -0.5314(2) 0.4645(2) 0.6900(2) 0.0216(12) Uani 0.46(7) d P .
Co2 Co -0.0973(2) 0.5986(2) 0.8377(2) 0.0230(12) Uani 0.41(7) d P .
Co4 Co -0.6079(2) 0.6602(2) 0.9031(2) 0.0252(12) Uani 0.50(7) d P .
Co3 Co -0.3669(2) 0.8380(2) 0.4940(2) 0.0329(13) Uani 0.53(7) d P .
P4 P -0.5482(4) 0.6979(4) 0.4512(4) 0.0267(11) Uani 1 d . .
P1 P -0.1157(4) 0.8306(4) 0.5996(4) 0.0273(12) Uani 1 d . .
P2 P -0.6384(5) 0.8968(4) 0.6851(4) 0.0323(12) Uani 1 d . .
P3 P -0.3387(5) 0.4913(4) 0.8294(4) 0.0293(12) Uani 1 d . .
P5 P -0.7898(4) 0.4894(4) 0.8831(4) 0.0250(11) Uani 1 d . .
O13 O -0.6347(13) 0.8278(10) 0.8211(9) 0.039(3) Uani 1 d . .
O19 O -0.6063(12) 0.5941(10) 0.5630(10) 0.039(3) Uani 1 d . .
O8 O -0.1814(12) 0.5034(10) 0.8007(10) 0.037(3) Uani 1 d . .
O14 O -0.7435(13) 0.5947(11) 0.8841(11) 0.047(3) Uani 1 d . .
O4 O 0.0390(13) 0.8219(13) 0.5361(12) 0.057(4) Uani 1 d . .
O7 O -0.1274(14) 0.7579(10) 0.7355(10) 0.048(3) Uani 1 d . .
O15 O -0.4217(13) 0.5936(11) 0.8629(12) 0.053(4) Uani 1 d . .
O6 O 0.0911(11) 0.5329(12) 0.8111(10) 0.044(3) Uani 1 d . .
O16 O -0.6344(13) 0.6299(10) 1.0660(10) 0.043(3) Uani 1 d . .
O20 O -0.3738(12) 0.4928(13) 0.7187(10) 0.053(4) Uani 1 d . .
O1 O 0.3451(12) 0.8111(11) 0.4331(11) 0.046(3) Uani 1 d . .
O18 O -0.6682(12) 0.4180(10) 0.8274(9) 0.038(3) Uani 1 d . .
O12 O -0.4088(12) 0.7193(10) 0.4619(12) 0.051(4) Uani 1 d . .
O3 O 0.1829(17) 1.0448(11) 0.4142(11) 0.065(4) Uani 1 d . .
O2 O 0.2370(15) 0.8668(12) 0.6599(10) 0.055(4) Uani 1 d . .
O11 O -0.5022(16) 0.8581(15) 0.6154(12) 0.081(5) Uani 1 d . .
O10 O -0.3418(15) 0.9705(11) 0.3449(11) 0.055(4) Uani 1 d . .
O9 O -0.1928(12) 0.7770(11) 0.5472(10) 0.046(3) Uani 1 d . .
O5 O -0.1569(12) 0.5990(10) 0.9894(9) 0.042(3) Uani 1 d . .
O17 O -0.4698(18) 0.3316(12) 0.6581(12) 0.075(5) Uani 1 d . .
C2 C -0.0713(34) 0.3993(23) 0.5400(30) 0.158(13) Uani 1 d DU .
C3 C -0.1217(22) 0.5207(32) 0.4477(28) 0.142(13) Uani 1 d DU .
N1 N -0.0033(34) 0.4163(23) 0.6218(15) 0.214(16) Uani 1 d DU .
C4 C 0.0444(63) 0.2934(36) 0.7121(32) 0.167(32) Uani 0.50 d PDU .
N4' N -0.4916(81) 1.0226(101) 0.9010(92) 0.382(52) Uiso 0.50 d PDU .
C5' C -0.4157(104) 1.0729(94) 0.9531(118) 0.368(54) Uiso 0.50 d PDU .
C3' C -0.4390(90) 0.8896(94) 0.9444(103) 0.339(50) Uiso 0.50 d PDU .
C6' C -0.2606(96) 1.0579(65) 0.8991(111) 0.410(51) Uiso 0.50 d PDU .
C2' C -0.2848(90) 0.8788(85) 0.8866(97) 0.318(47) Uiso 0.50 d PDU .
N1' N -0.2102(79) 0.9243(66) 0.9441(62) 0.372(44) Uiso 0.50 d PDU .
C7' C -0.0545(76) 0.9075(89) 0.8945(87) 0.220(41) Uiso 0.50 d PDU .
O1W O -0.3969(171) 0.9397(163) 1.0143(154) 0.488(97) Uiso 0.50 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004029.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-18 00:31:34 +0200 (Fri, 18 Mar 2016) $
#$Revision: 178246 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004029
loop_
_publ_author_name
'Josien, L.'
'Simon, A.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
Synthesis and characterization of the new hydroxygallophosphate
Mu-18 with a framework topology closely related to that of the
hydroxyaluminophosphate AlPO~4^-^~EN3
;
_journal_coden_ASTM CMATEX
_journal_issue 4
_journal_name_full 'Chemistry of Materials'
_journal_page_first 1305
_journal_page_last 1311
_journal_paper_doi 10.1021/cm001199h
_journal_volume 13
_journal_year 2001
_chemical_formula_sum 'C5 H16 Ga6 N2 O27 P6'
_chemical_formula_weight 1140.34
_chemical_melting_point ?
_space_group_IT_number 41
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'A 2 -2ab'
_symmetry_space_group_name_H-M 'A b a 2'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 18.035(18)
_cell_length_b 10.513(11)
_cell_length_c 14.293(11)
_cell_measurement_reflns_used 16
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25
_cell_measurement_theta_min 20
_cell_volume 2710.0(44)
_computing_cell_refinement 'STOE DIF4'
_computing_data_collection 'PICKER STOE DIF4'
_computing_data_reduction 'STOE REDU4'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'PICKER 4-circle Stoe upgrade'
_diffrn_measurement_method ' \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0164
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 1015
_diffrn_reflns_theta_max 49.98
_diffrn_reflns_theta_min 4.90
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time ?
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 11.134
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.795
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 2208
_exptl_crystal_size_max 0.09
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.05
_refine_diff_density_max 1.627
_refine_diff_density_min -0.859
_refine_diff_density_rms 0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.00
_refine_ls_extinction_coef 0.00005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 1.094
_refine_ls_goodness_of_fit_obs 1.095
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 203
_refine_ls_number_reflns 1015
_refine_ls_number_restraints 99
_refine_ls_restrained_S_all 1.080
_refine_ls_restrained_S_obs 1.081
_refine_ls_R_factor_all 0.0366
_refine_ls_R_factor_obs 0.0364
_refine_ls_shift/esd_max -0.043
_refine_ls_shift/esd_mean 0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+25.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.1045
_refine_ls_wR_factor_obs 0.1041
_reflns_number_observed 1007
_reflns_number_total 1015
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+25.5222P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+25.5222P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M Aba2
_cod_database_code 1004029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0099(9) 0.0157(8) 0.0096(10) 0.0004(8) 0.0014(8) -0.0011(6)
Ga2 0.0158(9) 0.0175(9) 0.0116(10) -0.0001(9) 0.0009(9) -0.0014(6)
Ga3 0.0083(8) 0.0163(8) 0.0111(10) 0.0010(8) 0.0000(7) 0.0006(6)
P1 0.007(2) 0.022(2) 0.017(2) -0.004(2) 0.001(2) 0.0017(13)
P2 0.016(2) 0.019(2) 0.009(2) 0.000(2) 0.003(2) 0.0050(13)
P3 0.012(2) 0.016(2) 0.011(2) -0.002(2) -0.003(2) -0.0003(13)
O1 0.011(3) 0.014(3) 0.013(3) 0.001(3) 0.000(3) -0.001(2)
O2 0.019(3) 0.021(3) 0.021(4) -0.001(3) -0.002(3) 0.000(2)
O3 0.016(3) 0.015(3) 0.017(3) -0.002(3) 0.003(3) -0.005(2)
O4 0.020(3) 0.023(3) 0.019(4) -0.002(3) 0.004(3) 0.001(3)
O5 0.022(3) 0.024(3) 0.022(4) -0.003(3) 0.000(3) -0.002(3)
O6 0.019(3) 0.019(3) 0.020(3) -0.002(3) -0.001(3) -0.002(2)
O7 0.015(3) 0.015(3) 0.015(3) 0.001(3) -0.003(3) 0.001(2)
O8 0.023(3) 0.024(3) 0.022(4) 0.000(3) -0.002(3) 0.006(3)
O9 0.026(3) 0.023(3) 0.021(4) 0.001(3) 0.000(3) 0.002(2)
O10 0.014(3) 0.018(3) 0.022(3) 0.000(3) 0.002(3) -0.001(2)
O12 0.014(3) 0.020(3) 0.020(3) 0.002(3) 0.000(3) 0.003(2)
O13 0.016(3) 0.018(3) 0.020(3) 0.001(3) 0.000(3) -0.002(2)
O11 0.010(3) 0.019(3) 0.016(3) -0.002(3) -0.001(3) 0.005(2)
O1W 0.051(9) 0.064(9) 0.056(9) 0.002(6) 0.001(6) 0.011(6)
C 0.055(7) 0.210(21) 0.255(34) 0.129(22) 0.004(16) -0.007(11)
N1 0.055(7) 0.210(21) 0.255(34) 0.129(22) 0.004(16) -0.007(11)
C1 0.055(7) 0.210(21) 0.255(34) 0.129(22) 0.004(16) -0.007(11)
C2 0.055(7) 0.210(21) 0.255(34) 0.129(22) 0.004(16) -0.007(11)
N2 0.055(7) 0.210(21) 0.255(34) 0.129(22) 0.004(16) -0.007(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga1 Ga 0.70282(8) 0.80786(13) 0.64851(13) 0.0117(5) Uani 1 d . .
Ga2 Ga 0.68499(8) 0.62454(14) 0.37474(13) 0.0150(5) Uani 1 d . .
Ga3 Ga 0.60925(8) 0.85355(13) 0.05748(12) 0.0119(5) Uani 1 d . .
P1 P 0.5751(2) 0.6424(3) 0.5444(3) 0.0155(9) Uani 1 d . .
P2 P 0.7042(2) 0.8395(3) 0.8747(3) 0.0145(8) Uani 1 d . .
P3 P 0.6693(2) 0.6134(3) 0.1598(3) 0.0132(9) Uani 1 d . .
O1 O 0.7496(5) 0.6424(6) 0.1360(7) 0.013(2) Uani 1 d U .
O2 O 0.6525(4) 0.6621(8) 0.2579(8) 0.020(2) Uani 1 d U .
O3 O 0.7915(5) 0.8881(8) 0.6106(7) 0.016(2) Uani 1 d U .
H33A H 0.7861(5) 0.9782(8) 0.6189(7) 0.080 Uiso 1 d R .
O4 O 0.6328(5) 0.8392(8) 0.9300(7) 0.020(2) Uani 1 d U .
O5 O 0.6026(5) 0.6193(8) 0.4447(8) 0.023(2) Uani 1 d U .
O6 O 0.6183(4) 0.7513(8) 0.5884(7) 0.019(2) Uani 1 d U .
O7 O 0.6156(4) 0.6854(8) 0.0947(7) 0.015(2) Uani 1 d U .
O8 O 0.7614(5) 0.7562(8) 0.9239(7) 0.023(2) Uani 1 d U .
O9 O 0.6884(5) 0.7862(7) 0.7782(8) 0.023(2) Uani 1 d U .
O10 O 0.7361(4) 0.9743(7) 0.8716(7) 0.018(2) Uani 1 d U .
O12 O 0.5057(5) 0.8187(7) 0.0379(7) 0.018(2) Uani 1 d U .
O13 O 0.6556(4) 0.9719(7) 0.6511(7) 0.018(2) Uani 1 d U .
O11 O 0.5859(4) 1.0186(7) 0.0991(7) 0.015(2) Uani 1 d U .
O1W O 0.4974(16) 0.2787(26) 0.7740(26) 0.057(8) Uani 0.50 d PU .
C C 0.5184(27) 0.7308(86) 0.7812(79) 0.173(13) Uani 0.50 d PD .
H0A H 0.4715(27) 0.7724(86) 0.7733(79) 0.260 Uiso 0.50 d PR .
H0B H 0.5540(27) 0.7905(86) 0.8050(79) 0.260 Uiso 0.50 d PR .
H0C H 0.5351(27) 0.6986(86) 0.7220(79) 0.260 Uiso 0.50 d PR .
N1 N 0.5081(14) 0.6298(29) 0.8495(46) 0.173(13) Uani 0.50 d PD .
H1A H 0.5072(14) 0.6765(29) 0.9023(46) 0.260 Uiso 0.50 d PR .
C1 C 0.4378(10) 0.5807(21) 0.8604(31) 0.173(13) Uani 1 d D .
H1B H 0.4088(10) 0.6037(21) 0.8067(31) 0.260 Uiso 1 d R .
H1C H 0.4145(10) 0.6197(21) 0.9136(31) 0.260 Uiso 1 d R .
C2 C 0.4287(10) 0.4429(20) 0.8831(29) 0.173(13) Uani 1 d D .
H2C H 0.4244(10) 0.4027(20) 0.8230(29) 0.260 Uiso 1 d R .
H2D H 0.3848(10) 0.4242(20) 0.9184(29) 0.260 Uiso 1 d R .
N2 N 0.4939(15) 0.3856(31) 0.9167(45) 0.173(13) Uani 0.50 d PD .
H2A H 0.4898(15) 0.3012(31) 0.9255(45) 0.260 Uiso 0.50 d PR .
H2B H 0.4984(15) 0.4233(31) 0.9730(45) 0.260 Uiso 0.50 d PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004030.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004030
loop_
_publ_author_name
'Simon, A.'
'Josien, L.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
Synthesis and characterization of Mu-19, a new zincophosphate with a three
dimensional 12-membered ring channel system
;
_journal_issue 2-3
_journal_name_full 'Microporous and Mesoporous Materials'
_journal_page_first 135
_journal_page_last 146
_journal_paper_doi 10.1016/S1387-1811(01)00312-2
_journal_volume 47
_journal_year 2001
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_sum 'C5 H17 N O10 P2 Zn'
_chemical_formula_weight 378.51
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 9.976(4)
_cell_length_b 10.359(6)
_cell_length_c 12.980(10)
_cell_measurement_reflns_used 12
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 11
_cell_measurement_theta_min 10
_cell_volume 1341.4(14)
_computing_cell_refinement 'SIEMENS SHELXTL Plus'
_computing_data_collection 'SIEMENS SHELXTL Plus'
_computing_data_reduction 'SIEMENS SHELXTL Plus'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method ' \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0206
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 752
_diffrn_reflns_theta_max 20.04
_diffrn_reflns_theta_min 2.52
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time ?
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 2.115
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.874
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 776
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.258
_refine_diff_density_min -0.290
_refine_diff_density_rms 0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.02(2)
_refine_ls_extinction_coef 0.0109(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 1.126
_refine_ls_goodness_of_fit_obs 1.159
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 173
_refine_ls_number_reflns 752
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.126
_refine_ls_restrained_S_obs 1.159
_refine_ls_R_factor_all 0.0233
_refine_ls_R_factor_obs 0.0222
_refine_ls_shift/esd_max 0.001
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.8291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0572
_refine_ls_wR_factor_obs 0.0569
_reflns_number_observed 713
_reflns_number_total 752
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.8291P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.8291P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M P2(1)2(1)2(1)
_cod_database_code 1004030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0203(5) 0.0125(5) 0.0196(5) 0.0003(4) 0.0003(3) 0.0012(4)
P2 0.0260(10) 0.0131(10) 0.0241(10) -0.0021(9) 0.0000(9) -0.0006(9)
P1 0.0227(10) 0.0176(11) 0.0243(9) 0.0011(11) 0.0052(9) -0.0021(10)
O6 0.069(4) 0.027(3) 0.042(3) -0.003(3) -0.027(3) 0.002(3)
O2 0.022(2) 0.028(3) 0.028(3) -0.002(2) 0.010(2) -0.001(2)
O1 0.040(3) 0.015(3) 0.023(2) -0.008(2) 0.006(2) 0.001(3)
O7 0.028(3) 0.023(3) 0.042(3) 0.013(2) 0.002(3) 0.000(2)
O5 0.051(3) 0.021(3) 0.057(3) -0.013(3) 0.039(3) -0.008(3)
O3 0.025(3) 0.010(2) 0.046(3) 0.010(2) -0.003(2) 0.004(2)
O4 0.027(3) 0.014(3) 0.029(3) 0.000(2) -0.008(2) 0.004(2)
O8 0.038(3) 0.028(3) 0.034(3) -0.007(2) 0.005(3) -0.007(3)
C6 0.040(5) 0.040(5) 0.050(5) 0.019(5) -0.007(4) -0.001(4)
C3 0.052(6) 0.026(5) 0.065(6) 0.004(4) -0.030(5) -0.003(4)
C5 0.032(4) 0.032(5) 0.066(6) -0.012(5) 0.001(5) 0.001(4)
C2 0.025(4) 0.031(5) 0.074(6) 0.003(5) 0.004(5) 0.002(4)
N 0.061(5) 0.018(3) 0.030(3) -0.006(3) 0.000(4) -0.006(4)
C7 0.154(11) 0.064(7) 0.039(5) -0.013(6) 0.027(7) -0.025(8)
O 0.047(4) 0.043(3) 0.052(3) 0.010(3) 0.009(3) -0.007(3)
O1W 0.044(3) 0.061(3) 0.042(3) -0.001(3) 0.005(3) -0.010(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.97152(7) 0.20187(7) 0.63523(5) 0.0175(3) Uani 1 d . .
P2 P 0.8895(2) 0.4399(2) 0.78593(13) 0.0211(5) Uani 1 d . .
P1 P 1.2264(2) 0.2147(2) 0.49650(14) 0.0215(5) Uani 1 d . .
O6 O 0.8199(5) 0.5137(4) 0.6964(4) 0.0459(15) Uani 1 d . .
H6 H 0.7595(5) 0.4610(4) 0.6390(4) 0.102 Uiso 1 d R .
O2 O 1.1220(4) 0.2759(4) 0.5657(3) 0.0259(12) Uani 1 d . .
O1 O 0.9357(4) 0.3098(4) 0.7519(3) 0.0258(11) Uani 1 d . .
O7 O 1.3107(5) 0.1137(4) 0.5479(4) 0.0310(13) Uani 1 d . .
O5 O 0.7847(5) 0.4175(4) 0.8698(4) 0.0429(14) Uani 1 d . .
H5 H 0.7423(5) 0.4809(4) 0.9177(4) 0.050 Uiso 1 d R .
O3 O 1.0010(4) 0.0259(4) 0.6783(3) 0.0268(12) Uani 1 d . .
O4 O 0.8122(4) 0.1789(4) 0.5506(3) 0.0232(11) Uani 1 d . .
O8 O 1.1509(4) 0.1421(4) 0.4062(3) 0.0335(13) Uani 1 d . .
H8 H 1.0841(4) 0.2021(4) 0.3612(3) 0.114 Uiso 1 d R .
C6 C 0.7656(7) -0.1778(8) 0.6289(6) 0.043(2) Uani 1 d . .
H6A H 0.8074(7) -0.2482(8) 0.6647(6) 0.061 Uiso 1 d R .
H6B H 0.7852(7) -0.0993(8) 0.6653(6) 0.061 Uiso 1 d R .
C3 C 0.6055(8) -0.0789(8) 0.4695(6) 0.048(2) Uani 1 d . .
H3A H 0.5818(8) -0.1552(8) 0.4317(6) 0.067 Uiso 1 d R .
H3B H 0.5616(8) -0.0064(8) 0.4381(6) 0.067 Uiso 1 d R .
C5 C 0.8194(7) -0.1678(7) 0.5214(6) 0.043(2) Uani 1 d . .
H5A H 0.9147(7) -0.1545(7) 0.5220(6) 0.061 Uiso 1 d R .
H5B H 0.8014(7) -0.2474(7) 0.4862(6) 0.061 Uiso 1 d R .
C2 C 0.5617(7) -0.0923(8) 0.5784(6) 0.043(2) Uani 1 d . .
H2A H 0.5835(7) -0.0151(8) 0.6156(6) 0.061 Uiso 1 d R .
H2B H 0.4663(7) -0.1043(8) 0.5813(6) 0.061 Uiso 1 d R .
N N 0.7537(7) -0.0607(6) 0.4655(4) 0.037(2) Uani 1 d . .
H0A H 0.7730(7) 0.0130(6) 0.4990(4) 0.051 Uiso 1 d R .
C7 C 0.8023(12) -0.0476(9) 0.3585(6) 0.086(4) Uani 1 d . .
H7A H 0.7563(12) 0.0236(9) 0.3269(6) 0.120 Uiso 1 d R .
H7D H 0.7825(12) -0.1255(9) 0.3215(6) 0.120 Uiso 1 d R .
H7B H 0.8971(12) -0.0320(9) 0.3570(6) 0.120 Uiso 1 d R .
O O 0.6249(5) -0.1982(5) 0.6258(4) 0.0476(14) Uani 1 d . .
O1W O 1.4862(5) 0.2090(5) 0.6907(4) 0.0492(14) Uani 1 d . .
H1 H 1.4087(5) 0.2008(5) 0.6413(4) 0.069 Uiso 1 d R .
H2 H 1.4390(5) 0.2230(5) 0.7799(4) 0.387 Uiso 1 d R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004031.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004031
loop_
_publ_author_name
'Fleith, S.'
'Josien, L.'
'Simon-Masseron, A.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
Synthesis and characterization of the one-dimensional zincophosphate
Mu-22 : [Zn(HPO4)2]8[C5H13N2]8•8H2O
;
_journal_issue 1
_journal_name_full 'Solid State Sciences'
_journal_page_first 135
_journal_page_last 141
_journal_paper_doi 10.1016/S1293-2558(01)01222-5
_journal_volume 4
_journal_year 2002
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety 'H2 O8 P2 Zn, C5 H14 N2, H2 O'
_chemical_formula_structural ?
_chemical_formula_sum 'C5 H18 N2 O9 P2 Zn'
_chemical_formula_weight 377.52
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 102.36(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 13.917(13)
_cell_length_b 9.091(14)
_cell_length_c 20.489(19)
_cell_measurement_reflns_used 12
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 11
_cell_measurement_theta_min 10
_cell_volume 2532.2(51)
_computing_cell_refinement 'SIEMENS SHELXTL Plus'
_computing_data_collection 'SIEMENS SHELXTL Plus'
_computing_data_reduction 'SIEMENS SHELXTL Plus'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method ' \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0269
_diffrn_reflns_av_sigmaI/netI 0.0264
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 2428
_diffrn_reflns_theta_max 25.18
_diffrn_reflns_theta_min 2.70
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time ?
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 2.237
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.981
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1552
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.736
_refine_diff_density_min -0.344
_refine_diff_density_rms 0.080
_refine_ls_extinction_coef 0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 0.853
_refine_ls_goodness_of_fit_obs 0.921
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 189
_refine_ls_number_reflns 2251
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 0.854
_refine_ls_restrained_S_obs 0.922
_refine_ls_R_factor_all 0.0304
_refine_ls_R_factor_obs 0.0268
_refine_ls_shift/esd_max 0.035
_refine_ls_shift/esd_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0751
_refine_ls_wR_factor_obs 0.0740
_reflns_number_observed 1904
_reflns_number_total 2251
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.5728P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.5728P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1004031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0134(2) 0.0143(2) 0.0187(2) -0.00063(11) 0.00176(12) 0.00030(10)
P2 0.0136(3) 0.0126(3) 0.0180(3) 0.0012(2) 0.0023(2) 0.0007(2)
P1 0.0139(3) 0.0113(3) 0.0180(3) -0.0011(2) -0.0002(2) -0.0002(2)
O1 0.0139(9) 0.0159(9) 0.0404(11) -0.0054(8) -0.0030(8) -0.0004(7)
O5 0.0419(12) 0.0195(9) 0.0205(9) 0.0002(8) 0.0089(8) 0.0054(8)
O2 0.0411(11) 0.0180(10) 0.0257(10) -0.0050(8) 0.0109(8) -0.0004(8)
N1 0.0155(10) 0.0211(11) 0.0247(11) -0.0043(9) -0.0007(9) 0.0028(9)
N4 0.0175(11) 0.0219(11) 0.0221(11) -0.0041(9) 0.0024(9) -0.0012(9)
O8 0.0162(10) 0.0142(9) 0.0628(14) 0.0097(9) 0.0085(9) 0.0012(8)
O4 0.070(2) 0.0197(10) 0.0297(11) 0.0061(9) 0.0196(10) 0.0134(10)
O7 0.0339(11) 0.0155(9) 0.0224(9) 0.0013(8) -0.0078(8) -0.0007(8)
C2 0.0252(14) 0.0177(13) 0.038(2) 0.0036(12) 0.0050(12) -0.0006(11)
C5 0.0258(14) 0.0180(13) 0.0278(14) 0.0036(11) 0.0078(11) -0.0031(11)
C6 0.0295(15) 0.0215(14) 0.0209(13) 0.0033(11) 0.0020(11) 0.0021(12)
O3 0.0147(9) 0.0294(10) 0.0425(12) -0.0086(9) -0.0036(8) 0.0017(8)
C3 0.0288(15) 0.0247(14) 0.0266(14) 0.0080(12) 0.0090(12) 0.0056(12)
C7 0.039(2) 0.037(2) 0.038(2) -0.0204(14) -0.0012(14) 0.0019(15)
O1W 0.0313(12) 0.069(2) 0.0291(12) 0.0005(12) 0.0037(10) 0.0012(12)
O6 0.0175(9) 0.0281(9) 0.0295(10) 0.0090(8) 0.0102(8) 0.0056(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.36834(2) 0.12700(3) 0.473350(13) 0.01569(14) Uani 1 d . .
P2 P 0.44521(4) -0.11796(6) 0.58699(3) 0.0149(2) Uani 1 d . .
P1 P 0.36036(4) 0.36324(6) 0.59184(3) 0.0149(2) Uani 1 d . .
O1 O 0.43283(12) 0.4854(2) 0.61688(9) 0.0247(4) Uani 1 d . .
O5 O 0.44239(14) -0.0069(2) 0.64022(9) 0.0270(4) Uani 1 d . .
O2 O 0.38603(14) 0.2909(2) 0.53184(9) 0.0277(4) Uani 1 d . .
N1 N 0.37951(15) 0.5448(2) 0.32925(11) 0.0212(5) Uani 1 d . .
H1A H 0.44465(15) 0.5478(2) 0.34643(11) 0.030 Uiso 1 d R .
N4 N 0.3200(2) 0.7448(2) 0.42117(10) 0.0208(5) Uani 1 d . .
H4A H 0.2541(2) 0.7472(2) 0.40744(10) 0.029 Uiso 1 d R .
H4B H 0.3368(2) 0.8049(2) 0.45667(10) 0.029 Uiso 1 d R .
O8 O 0.38191(13) -0.2533(2) 0.60007(11) 0.0311(5) Uani 1 d D .
H8 H 0.4070(28) -0.3390(30) 0.6037(20) 0.060(12) Uiso 1 d D .
O4 O 0.3708(2) 0.2480(2) 0.64892(10) 0.0383(5) Uani 1 d D .
H4 H 0.3962(34) 0.1642(34) 0.6449(25) 0.088(16) Uiso 1 d D .
O7 O 0.39505(14) -0.0618(2) 0.51815(9) 0.0260(4) Uani 1 d . .
C2 C 0.3302(2) 0.4923(3) 0.38201(14) 0.0271(6) Uani 1 d . .
H2A H 0.3526(2) 0.3948(3) 0.39542(14) 0.038 Uiso 1 d R .
H2B H 0.2606(2) 0.4880(3) 0.36445(14) 0.038 Uiso 1 d R .
C5 C 0.3656(2) 0.7987(3) 0.36710(13) 0.0236(6) Uani 1 d . .
H5A H 0.4353(2) 0.8079(3) 0.38353(13) 0.033 Uiso 1 d R .
H5B H 0.3399(2) 0.8943(3) 0.35313(13) 0.033 Uiso 1 d R .
C6 C 0.3465(2) 0.6960(3) 0.30853(13) 0.0245(6) Uani 1 d . .
H6A H 0.2773(2) 0.6948(3) 0.28898(13) 0.034 Uiso 1 d R .
H6B H 0.3806(2) 0.7301(3) 0.27533(13) 0.034 Uiso 1 d R .
O3 O 0.25820(13) 0.4251(2) 0.57905(10) 0.0303(5) Uani 1 d . .
C3 C 0.3516(2) 0.5934(3) 0.44143(14) 0.0262(6) Uani 1 d . .
H3A H 0.3168(2) 0.5595(3) 0.47425(14) 0.037 Uiso 1 d R .
H3B H 0.4207(2) 0.5920(3) 0.46114(14) 0.037 Uiso 1 d R .
C7 C 0.3621(2) 0.4437(3) 0.2714(2) 0.0394(8) Uani 1 d . .
H7A H 0.3841(2) 0.3465(3) 0.2858(2) 0.055 Uiso 1 d R .
H7B H 0.2931(2) 0.4415(3) 0.2517(2) 0.055 Uiso 1 d R .
H7C H 0.3977(2) 0.4779(3) 0.2390(2) 0.055 Uiso 1 d R .
O1W O 0.3743(2) 0.9402(3) 0.75675(12) 0.0435(6) Uani 1 d D .
H1W H 0.4019(29) 0.9463(49) 0.7230(16) 0.070(14) Uiso 1 d D .
H2W H 0.4188(36) 0.9199(74) 0.7857(26) 0.148(28) Uiso 1 d D .
O6 O 0.54736(13) -0.1714(2) 0.58780(9) 0.0243(4) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 121.88(9) . 7_556 ?
O2 Zn1 O6 103.35(10) . 5_656 ?
O3 Zn1 O6 107.51(11) 7_556 5_656 ?
O2 Zn1 O7 114.19(12) . . ?
O3 Zn1 O7 96.11(10) 7_556 . ?
O6 Zn1 O7 114.15(9) 5_656 . ?
O5 P2 O6 112.60(13) . . ?
O5 P2 O7 111.82(13) . . ?
O6 P2 O7 111.40(13) . . ?
O5 P2 O8 107.58(14) . . ?
O6 P2 O8 108.03(13) . . ?
O7 P2 O8 104.99(12) . . ?
O3 P1 O2 113.81(14) . . ?
O3 P1 O1 108.80(14) . . ?
O2 P1 O1 109.90(13) . . ?
O3 P1 O4 108.48(14) . . ?
O2 P1 O4 108.69(14) . . ?
O1 P1 O4 106.93(15) . . ?
P1 O2 Zn1 147.13(13) . . ?
C7 N1 C2 111.3(2) . . ?
C7 N1 C6 111.1(2) . . ?
C2 N1 C6 110.2(2) . . ?
C5 N4 C3 111.8(2) . . ?
P2 O7 Zn1 137.50(11) . . ?
N1 C2 C3 110.6(2) . . ?
N4 C5 C6 111.3(2) . . ?
N1 C6 C5 110.9(2) . . ?
P1 O3 Zn1 136.82(14) . 7_556 ?
N4 C3 C2 110.3(2) . . ?
P2 O6 Zn1 129.10(12) . 5_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.895(3) . ?
Zn1 O3 1.915(3) 7_556 ?
Zn1 O6 1.933(2) 5_656 ?
Zn1 O7 1.944(3) . ?
P2 O5 1.493(2) . ?
P2 O6 1.499(2) . ?
P2 O7 1.522(2) . ?
P2 O8 1.570(2) . ?
P1 O3 1.499(2) . ?
P1 O2 1.503(2) . ?
P1 O1 1.514(2) . ?
P1 O4 1.553(2) . ?
N1 C7 1.478(4) . ?
N1 C2 1.478(4) . ?
N1 C6 1.483(4) . ?
N4 C5 1.473(3) . ?
N4 C3 1.477(4) . ?
C2 C3 1.504(4) . ?
C5 C6 1.498(4) . ?
O3 Zn1 1.915(3) 7_556 ?
O6 Zn1 1.933(2) 5_656 ?
|
1004032.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004032
loop_
_publ_author_name
'Josien, L.'
'Simon, A.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
Hydrothermal synthesis and characterization of the new layered
fluorogallophosphate Mu-23
;
_journal_issue 7
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 1614
_journal_page_last 1620
_journal_paper_doi
10.1002/1521-3765(20020402)8:7<1614::AID-CHEM1614>3.0.CO;2-T
_journal_volume 8
_journal_year 2002
_chemical_formula_sum 'C12 H43 F6 Ga5 N4 O22 P4'
_chemical_formula_weight 1181.98
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 98.36(5)
_cell_angle_beta 100.18(8)
_cell_angle_gamma 115.84(7)
_cell_formula_units_Z 1
_cell_length_a 8.735(11)
_cell_length_b 8.864(5)
_cell_length_c 12.636(10)
_cell_measurement_reflns_used 12
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 11
_cell_measurement_theta_min 10
_cell_volume 838.9(13)
_computing_cell_refinement 'SIEMENS SHELXTL Plus'
_computing_data_collection 'SIEMENS SHELXTL Plus'
_computing_data_reduction 'SIEMENS SHELXTL Plus'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0323
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 2975
_diffrn_reflns_theta_max 25.05
_diffrn_reflns_theta_min 2.64
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 4.280
_exptl_absorpt_correction_T_max .46
_exptl_absorpt_correction_T_min .26
_exptl_absorpt_correction_type integration
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.340
_exptl_crystal_description prism
_exptl_crystal_F_000 588
_exptl_crystal_size_max .4
_exptl_crystal_size_mid .4
_exptl_crystal_size_min .2
_refine_diff_density_max 0.659
_refine_diff_density_min -0.905
_refine_diff_density_rms 0.106
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 0.957
_refine_ls_goodness_of_fit_obs 1.050
_refine_ls_matrix_type full
_refine_ls_number_parameters 247
_refine_ls_number_reflns 2975
_refine_ls_number_restraints 18
_refine_ls_restrained_S_all 0.958
_refine_ls_restrained_S_obs 1.051
_refine_ls_R_factor_all 0.0304
_refine_ls_R_factor_obs 0.0255
_refine_ls_shift/esd_max 0.021
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0652
_refine_ls_wR_factor_obs 0.0641
_reflns_number_observed 2432
_reflns_number_total 2975
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M P-1
_cod_database_code 1004032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0055(3) 0.0099(3) 0.0100(3) 0.0025(2) 0.0026(2) 0.0023(2)
Ga2 0.0060(2) 0.0099(2) 0.0133(2) 0.00271(15) 0.00440(15) 0.0032(2)
Ga3 0.0075(2) 0.0124(2) 0.0106(2) 0.00198(15) 0.00287(15) 0.0037(2)
P1 0.0055(4) 0.0103(4) 0.0135(4) 0.0041(3) 0.0044(3) 0.0028(4)
P2 0.0064(4) 0.0091(4) 0.0114(4) 0.0015(3) 0.0030(3) 0.0030(4)
O4 0.0159(13) 0.0179(13) 0.0170(13) 0.0014(10) 0.0057(10) 0.0123(11)
O8 0.031(2) 0.0094(12) 0.0149(13) 0.0014(10) 0.0102(12) 0.0110(12)
O6 0.0092(12) 0.0163(12) 0.0216(13) 0.0082(11) 0.0084(10) 0.0058(10)
F2 0.0162(11) 0.0253(11) 0.0189(11) 0.0067(9) 0.0114(9) 0.0115(9)
F1 0.0101(10) 0.0177(10) 0.0122(10) 0.0015(8) 0.0031(8) 0.0067(9)
O3 0.0142(13) 0.0119(12) 0.0123(12) -0.0004(10) 0.0014(10) 0.0060(10)
O5 0.0165(13) 0.0133(12) 0.0158(13) 0.0008(10) 0.0009(10) 0.0095(11)
O9 0.0056(11) 0.0142(12) 0.0143(12) 0.0037(10) 0.0036(10) 0.0011(10)
O7 0.0098(12) 0.0189(12) 0.0162(13) 0.0075(10) 0.0063(10) 0.0070(11)
F3 0.0143(10) 0.0254(11) 0.0146(10) 0.0012(9) 0.0005(8) 0.0103(9)
O2 0.0069(12) 0.0137(12) 0.0143(12) 0.0017(10) 0.0053(10) 0.0019(10)
N1 0.016(2) 0.028(2) 0.034(2) 0.012(2) 0.0112(15) 0.014(2)
O2W 0.046(2) 0.028(2) 0.040(2) 0.0080(14) 0.030(2) 0.0066(15)
O1W 0.026(2) 0.031(2) 0.026(2) 0.0022(13) 0.0093(13) 0.0046(13)
N4 0.017(2) 0.026(2) 0.021(2) 0.0038(14) 0.0055(14) 0.0134(15)
C2 0.027(2) 0.043(2) 0.018(2) 0.009(2) 0.008(2) 0.024(2)
C5 0.022(2) 0.033(2) 0.018(2) 0.006(2) 0.004(2) 0.016(2)
C6 0.023(2) 0.027(2) 0.023(2) 0.001(2) 0.006(2) 0.012(2)
C3 0.027(2) 0.036(2) 0.017(2) 0.003(2) 0.007(2) 0.018(2)
C8 0.040(3) 0.035(3) 0.067(3) 0.029(2) 0.025(3) 0.023(2)
C7 0.028(2) 0.029(2) 0.036(2) 0.010(2) 0.006(2) 0.009(2)
O1 0.0106(12) 0.0127(12) 0.0133(12) 0.0033(10) 0.0039(10) 0.0056(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.0000 0.5000 0.0000 0.00893(12) Uani 1 d S
Ga2 Ga 0.27456(5) 0.03080(4) 0.00642(3) 0.00971(10) Uani 1 d .
Ga3 Ga 0.73844(5) 0.37774(5) -0.27681(3) 0.01065(11) Uani 1 d D
P1 P 0.60563(11) 0.22351(11) -0.07886(7) 0.0097(2) Uani 1 d .
P2 P 0.09343(11) 0.24599(10) 0.10892(7) 0.0093(2) Uani 1 d .
O4 O 0.1917(3) 0.1410(3) 0.0939(2) 0.0155(5) Uani 1 d .
O8 O 0.6693(4) 0.1434(3) -0.3506(2) 0.0177(5) Uani 1 d D
H8X H 0.6497(36) 0.0624(14) -0.3182(15) 0.040 Uiso 1 d D
H8Y H 0.6646(58) 0.1135(23) -0.4198(12) 0.040 Uiso 1 d D
O6 O 0.4394(3) 0.1950(3) -0.0410(2) 0.0148(5) Uani 1 d .
F2 F 0.9032(3) 0.4362(3) -0.3618(2) 0.0184(4) Uani 1 d .
F1 F 0.9331(2) 0.4031(2) -0.1601(2) 0.0136(4) Uani 1 d .
O3 O 0.1911(3) 0.3793(3) 0.2189(2) 0.0136(5) Uani 1 d .
O5 O 0.3882(3) -0.0501(3) 0.0988(2) 0.0151(5) Uani 1 d .
O9 O 0.2324(3) 0.6451(3) -0.0122(2) 0.0126(5) Uani 1 d .
O7 O 0.5859(3) 0.2800(3) -0.1855(2) 0.0142(5) Uani 1 d .
F3 F 0.5600(3) 0.3730(3) -0.3836(2) 0.0187(4) Uani 1 d .
O2 O -0.0936(3) 0.1177(3) 0.1159(2) 0.0127(5) Uani 1 d .
N1 N -0.1090(4) 0.7169(4) 0.3029(3) 0.0235(7) Uani 1 d .
H1A H -0.0390(4) 0.6667(4) 0.3020(3) 0.035 Uiso 0.50 d PR
O2W O 0.8770(4) 0.2280(4) 0.3290(3) 0.0399(8) Uani 1 d DU
H5W H 0.9416(4) 0.3390(4) 0.3470(3) 0.040 Uiso 1 d RD
H4W H 0.8568(4) 0.1897(4) 0.2582(3) 0.040 Uiso 1 d RD
O1W O 0.6952(4) 0.0253(4) 0.4511(2) 0.0311(7) Uani 1 d DU
H1W H 0.7530(4) 0.0892(4) 0.4115(2) 0.040 Uiso 1 d RD
H2W H 0.5845(4) -0.0403(4) 0.4167(2) 0.040 Uiso 1 d RD
N4 N -0.4156(4) 0.4343(4) 0.3329(3) 0.0203(7) Uani 1 d .
H4A H -0.4854(4) 0.4846(4) 0.3341(3) 0.030 Uiso 1 d R
C2 C -0.2720(5) 0.6120(5) 0.2109(3) 0.0261(9) Uani 1 d .
H2A H -0.2416(5) 0.6071(5) 0.1415(3) 0.039 Uiso 1 d R
H2B H -0.3463(5) 0.6661(5) 0.2096(3) 0.039 Uiso 1 d R
C5 C -0.2517(5) 0.5414(5) 0.4258(3) 0.0234(9) Uani 1 d .
H5C H -0.1767(5) 0.4881(5) 0.4274(3) 0.035 Uiso 1 d R
H5D H -0.2823(5) 0.5464(5) 0.4951(3) 0.035 Uiso 1 d R
C6 C -0.1551(5) 0.7212(5) 0.4114(3) 0.0249(9) Uani 1 d .
H6A H -0.2276(5) 0.7769(5) 0.4142(3) 0.037 Uiso 1 d R
H6B H -0.0488(5) 0.7876(5) 0.4709(3) 0.037 Uiso 1 d R
C3 C -0.3705(5) 0.4324(5) 0.2243(3) 0.0257(9) Uani 1 d .
H3A H -0.4768(5) 0.3680(5) 0.1646(3) 0.038 Uiso 1 d R
H3B H -0.2995(5) 0.3752(5) 0.2205(3) 0.038 Uiso 1 d R
C8 C -0.0124(6) 0.8945(6) 0.2886(4) 0.0417(12) Uani 1 d .
H8A H 0.0154(6) 0.8882(6) 0.2184(4) 0.063 Uiso 1 d R
H8B H -0.0848(6) 0.9505(6) 0.2905(4) 0.063 Uiso 1 d R
H8C H 0.0948(6) 0.9598(6) 0.3475(4) 0.063 Uiso 1 d R
C7 C -0.5160(6) 0.2550(5) 0.3455(4) 0.0326(10) Uani 1 d .
H7A H -0.6207(6) 0.1890(5) 0.2849(4) 0.049 Uiso 1 d R
H7B H -0.4419(6) 0.2007(5) 0.3462(4) 0.049 Uiso 1 d R
H7C H -0.5483(6) 0.2602(5) 0.4142(4) 0.049 Uiso 1 d R
O1 O 0.0718(3) 0.3216(3) 0.0113(2) 0.0121(5) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004033.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004033
loop_
_publ_author_name
'Josien, L.'
'Simon-Masseron, A.'
'Fleith, S.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
Hydrothermal synthesis and characterization of new phosphate-based
materials prepared in the presence of 1,4-dimethylpiperazine
;
_journal_name_full
;
Impact of Zeolites and other Porous Materials on the new Technologies at
the Beginning of the New Millennium Proceedings of the 2nd International
FEZA (Federation of the European Zeolite Associations) Conference
;
_journal_page_first 415
_journal_page_last 422
_journal_paper_doi 10.1016/S0167-2991(02)80056-8
_journal_volume 142
_journal_year 2002
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_sum 'C6 H18 N2 O12 P3 Zn2'
_chemical_formula_weight 1067.75
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 96.39(6)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.641(5)
_cell_length_b 14.364(9)
_cell_length_c 12.581(11)
_cell_measurement_reflns_used 12
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 11
_cell_measurement_theta_min 10
_cell_volume 1551.8(19)
_computing_cell_refinement 'SIEMENS SHELXTL Plus'
_computing_data_collection 'SIEMENS SHELXTL Plus'
_computing_data_reduction 'SIEMENS SHELXTL Plus'
_computing_molecular_graphics SHELXLTL-Plus
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method ' \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0311
_diffrn_reflns_av_sigmaI/netI 0.0712
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 2874
_diffrn_reflns_theta_max 25.05
_diffrn_reflns_theta_min 2.16
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time ?
_diffrn_standards_number 1
_exptl_absorpt_coefficient_mu 3.469
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.285
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1076
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.906
_refine_diff_density_min -0.736
_refine_diff_density_rms 0.131
_refine_ls_extinction_coef 0.0147(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 0.836
_refine_ls_goodness_of_fit_obs 1.011
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 247
_refine_ls_number_reflns 2745
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.836
_refine_ls_restrained_S_obs 1.011
_refine_ls_R_factor_all 0.0440
_refine_ls_R_factor_obs 0.0307
_refine_ls_shift/esd_max 0.003
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0732
_refine_ls_wR_factor_obs 0.0720
_reflns_number_observed 1897
_reflns_number_total 2745
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M P2(1)/n
_cod_database_code 1004033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn2 0.0210(3) 0.0119(3) 0.0155(3) 0.0000(2) 0.0045(2) 0.0011(2)
Zn1 0.0167(3) 0.0139(3) 0.0137(3) 0.0008(2) 0.0022(2) -0.0008(2)
P3 0.0178(7) 0.0199(7) 0.0202(7) 0.0054(6) 0.0084(6) 0.0051(6)
P1 0.0167(6) 0.0101(6) 0.0140(6) 0.0027(5) 0.0011(5) -0.0017(5)
P2 0.0134(6) 0.0151(6) 0.0141(6) 0.0018(5) -0.0003(5) 0.0019(5)
O9 0.044(2) 0.022(2) 0.028(2) 0.004(2) 0.024(2) 0.009(2)
O4 0.026(2) 0.022(2) 0.018(2) 0.001(2) 0.007(2) -0.008(2)
O6 0.015(2) 0.029(2) 0.024(2) 0.009(2) 0.0027(15) 0.005(2)
O5 0.024(2) 0.037(2) 0.018(2) 0.000(2) -0.006(2) -0.003(2)
O8 0.016(2) 0.018(2) 0.033(2) 0.006(2) 0.008(2) 0.0047(15)
O11' 0.030(6) 0.018(5) 0.044(7) -0.013(5) 0.025(5) -0.014(5)
O11 0.020(4) 0.047(5) 0.029(4) -0.015(4) 0.009(3) 0.000(3)
O1 0.021(2) 0.019(2) 0.019(2) 0.0077(15) 0.0022(15) 0.0012(15)
O10 0.068(3) 0.016(2) 0.050(3) -0.007(2) 0.049(2) -0.004(2)
N1 0.029(2) 0.036(3) 0.024(2) 0.009(2) 0.004(2) 0.003(2)
C8 0.031(3) 0.040(4) 0.030(3) -0.002(3) 0.011(3) -0.005(3)
C3 0.022(3) 0.028(3) 0.035(3) -0.010(3) 0.006(2) -0.009(2)
C7 0.047(4) 0.027(3) 0.022(3) 0.004(3) 0.003(3) 0.007(3)
C6 0.024(3) 0.052(4) 0.024(3) -0.007(3) 0.005(2) -0.009(3)
N4 0.014(2) 0.016(2) 0.021(2) -0.002(2) 0.003(2) 0.002(2)
C5 0.034(3) 0.023(3) 0.030(3) -0.009(2) 0.013(3) -0.012(2)
O7 0.024(2) 0.014(2) 0.032(2) -0.004(2) -0.003(2) 0.0013(15)
C2 0.043(4) 0.022(3) 0.049(4) 0.005(3) 0.021(3) -0.003(3)
O12 0.023(3) 0.036(4) 0.045(4) 0.026(3) 0.008(3) 0.002(3)
O12' 0.029(5) 0.052(7) 0.019(5) -0.009(5) -0.004(4) 0.015(5)
O2 0.034(2) 0.011(2) 0.025(2) -0.001(2) 0.010(2) -0.003(2)
O3 0.015(2) 0.017(2) 0.031(2) -0.006(2) -0.001(2) -0.0007(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn2 Zn 0.14022(6) 0.12700(4) 0.45453(4) 0.0159(2) Uani 1 d . .
Zn1 Zn 0.61986(6) 0.01004(4) 0.14324(4) 0.0147(2) Uani 1 d . .
P3 P 0.37446(14) 0.03894(9) 0.30639(11) 0.0188(3) Uani 1 d . .
P1 P 0.60608(14) 0.15081(8) -0.04676(10) 0.0137(3) Uani 1 d . .
P2 P 0.88573(14) -0.01254(8) 0.34658(10) 0.0143(3) Uani 1 d . .
O9 O 0.4629(4) 0.0684(2) 0.2163(3) 0.0302(9) Uani 1 d . .
O4 O 0.7002(4) 0.1610(2) -0.1448(3) 0.0219(8) Uani 1 d . .
H4 H 0.6873(50) 0.1144(16) -0.1826(23) 0.033 Uiso 1 calc R .
O6 O 0.7776(4) -0.0503(2) 0.4240(3) 0.0227(8) Uani 1 d . .
O5 O 0.8092(4) -0.0142(2) 0.2334(3) 0.0268(8) Uani 1 d . .
O8 O 1.0241(4) -0.0838(2) 0.3554(3) 0.0219(8) Uani 1 d . .
H8 H 1.0953(25) -0.0629(17) 0.3245(37) 0.033 Uiso 1 calc R .
O11' O 0.2987(12) -0.0481(6) 0.3082(9) 0.029(2) Uani 0.40 d P .
O11 O 0.2357(8) -0.0209(5) 0.2488(6) 0.032(2) Uani 0.60 d P .
O1 O 0.6924(4) 0.0841(2) 0.0318(3) 0.0198(8) Uani 1 d . .
O10 O 0.2926(5) 0.1199(2) 0.3504(3) 0.0414(11) Uani 1 d . .
N1 N 0.1189(5) 0.1824(3) 0.1437(4) 0.0292(11) Uani 1 d . .
H1A H 0.1559(5) 0.1546(3) 0.2055(4) 0.041 Uiso 1 d R .
C8 C -0.0297(6) 0.2276(4) 0.1639(5) 0.0330(14) Uani 1 d . .
H8A H -0.0101(6) 0.2751(4) 0.2174(5) 0.046 Uiso 1 d R .
H8B H -0.0768(6) 0.2551(4) 0.0986(5) 0.046 Uiso 1 d R .
H8C H -0.0986(6) 0.1817(4) 0.1880(5) 0.046 Uiso 1 d R .
C3 C 0.0623(6) 0.1486(4) -0.0487(4) 0.0281(13) Uani 1 d . .
H3A H 0.0528(6) 0.0997(4) -0.1010(4) 0.039 Uiso 1 d R .
H3B H -0.0356(6) 0.1808(4) -0.0526(4) 0.039 Uiso 1 d R .
C7 C 0.1461(7) 0.2531(4) -0.1834(4) 0.0321(13) Uani 1 d . .
H7A H 0.1348(7) 0.2034(4) -0.2347(4) 0.045 Uiso 1 d R .
H7B H 0.0505(7) 0.2876(4) -0.1864(4) 0.045 Uiso 1 d R .
H7C H 0.2285(7) 0.2938(4) -0.1995(4) 0.045 Uiso 1 d R .
C6 C 0.2416(6) 0.2474(4) 0.1170(4) 0.0333(14) Uani 1 d . .
H6A H 0.3394(6) 0.2154(4) 0.1195(4) 0.047 Uiso 1 d R .
H6B H 0.2525(6) 0.2962(4) 0.1695(4) 0.047 Uiso 1 d R .
N4 N 0.1832(4) 0.2149(3) -0.0739(3) 0.0170(9) Uani 1 d . .
H4A H 0.2737(4) 0.1836(3) -0.0718(3) 0.024 Uiso 1 d R .
C5 C 0.2031(7) 0.2888(4) 0.0084(4) 0.0281(13) Uani 1 d . .
H5A H 0.2846(7) 0.3305(4) -0.0071(4) 0.039 Uiso 1 d R .
H5B H 0.1082(7) 0.3238(4) 0.0064(4) 0.039 Uiso 1 d R .
O7 O 0.9489(4) 0.0832(2) 0.3764(3) 0.0236(8) Uani 1 d . .
C2 C 0.0978(7) 0.1082(4) 0.0616(5) 0.0368(15) Uani 1 d . .
H2A H 0.0148(7) 0.0676(4) 0.0768(5) 0.052 Uiso 1 d R .
H2B H 0.1914(7) 0.0719(4) 0.0639(5) 0.052 Uiso 1 d R .
O12 O 0.4635(7) -0.0317(5) 0.3830(5) 0.034(2) Uani 0.60 d P .
O12' O 0.5146(11) 0.0481(7) 0.4072(7) 0.034(2) Uani 0.40 d P .
O2 O 0.5945(4) 0.2478(2) -0.0016(3) 0.0230(8) Uani 1 d . .
O3 O 0.4439(4) 0.1127(2) -0.0847(3) 0.0211(8) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004034.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004034
loop_
_publ_author_name
'Wignacourt, J P'
'Mairesse, G'
'Barbier, P'
_publ_section_title
;
Potassium pentachloroindate monohydrate, K~2~ (In Cl~5~, H~2~ O)
;
_journal_coden_ASTM CSCMCS
_journal_name_full 'Crystal Structure Communications'
_journal_page_first 293
_journal_page_last 296
_journal_volume 5
_journal_year 1976
_chemical_formula_structural 'K2 (In Cl5 (H2 O))'
_chemical_formula_sum 'Cl5 H2 In K2 O'
_chemical_name_systematic 'Potassium pentachloroaquaindate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.905
_cell_length_b 9.952
_cell_length_c 7.185
_cell_volume 994.3
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'H2 Cl5 In K2 O'
_cod_database_code 1004034
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
In1 In3+ 4 c 0.11301(4) 0.25 0.81282(10) 1. 0 d
Cl1 Cl1- 4 c 0.21698(26) 0.25 1.09029(43) 1. 0 d
Cl2 Cl1- 4 c 0.25518(20) 0.25 0.60589(40) 1. 0 d
Cl3 Cl1- 4 c 0.00191(23) 0.25 0.54183(48) 1. 0 d
Cl4 Cl1- 8 d 0.10483(20) 0.00049 0.81624(40) 1. 0 d
O1 O2- 4 c -0.01314(60) 0.25 1.00309(129) 1. 2 d
K1 K1+ 8 d 0.35250(17) 0.00032(24) 0.85743(34) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Cl1- -1.000
O2- -2.000
K1+ 1.000
|
1004035.cif | #------------------------------------------------------------------------------
#$Date: 2017-01-27 15:03:40 +0200 (Fri, 27 Jan 2017) $
#$Revision: 191024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004035
loop_
_publ_author_name
'Nowogrocki, G.'
'Abraham, F.'
'Trehoux, J.'
'Thomas, D.'
_publ_section_title
;
Configuration de l'ion ruthenate: structure cristalline du
dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O~3~ (O H)~2~)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2413
_journal_page_last 2419
_journal_paper_doi 10.1107/S0567740876007875
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Ba (Ru O3 (O H)2 )'
_chemical_formula_sum 'Ba H2 O5 Ru'
_chemical_name_systematic 'Barium dihydroxotrioxoruthenate(VI)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
_cell_length_a 10.023
_cell_length_b 10.023
_cell_length_c 25.471
_cell_volume 2216.0
_exptl_crystal_density_meas 4.25
_refine_ls_R_factor_all 0.023
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'H2 Ba O5 Ru'
_cod_database_code 1004035
_cod_depositor_comments
;
Removing the dummy hydrogen atom 'H1' and marking atom 'O3' as
having one attached hydrogen atom.
Antanas Vaitkus,
2017-01-27
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 b 0. 0. 0. 1. 0 d
Ba2 Ba2+ 12 c 0. 0. 0.1637(1) 1. 0 d
Ru1 Ru6+ 18 e 0.3461(2) 0. 0.25 1. 0 d
O1 O2- 18 e 0.1706(9) 0. 0.25 1. 0 d
O2 O2- 36 f 0.4377(8) 0.0041(9) 0.1910(3) 1. 0 d
O3 O2- 36 f 0.4594(7) 0.2346(7) 0.2502(3) 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ru6+ 6.000
O2- -2.000
|
1004036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004036
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Vignacourt, J P'
_publ_section_title 'Lithium tetrachloroaluminate, Li Al Cl~4~'
_journal_coden_ASTM CSCMCS
_journal_name_full 'Crystal Structure Communications'
_journal_page_first 15
_journal_page_last 18
_journal_volume 6
_journal_year 1977
_chemical_formula_structural 'LI AL CL4'
_chemical_formula_sum 'Al Cl4 Li'
_chemical_name_systematic 'LITHIUM TETRACHLOROALUMINATE'
_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 93.32(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.007(3)
_cell_length_b 6.504(4)
_cell_length_c 12.995(10)
_cell_volume 591.2
_refine_ls_R_factor_all 0.029
_cod_database_code 1004036
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
Al1 Al3+ 4 e 0.70588(7) 0.32198(8) 0.89924(4) 1. 0 d
Cl1 Cl1- 4 e 0.69400(6) 0.18329(8) 0.04695(3) 1. 0 d
Cl2 Cl1- 4 e 0.80902(6) 0.62835(7) 0.92849(4) 1. 0 d
Cl3 Cl1- 4 e 0.92580(6) 0.18160(8) 0.81372(3) 1. 0 d
Cl4 Cl1- 4 e 0.43947(6) 0.31364(7) 0.81280(3) 1. 0 d
Li1 Li1+ 4 e 0.15688(54) 0.98308(65) 0.36658(29) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Li1+ 1.000
|
1004037.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004037
loop_
_publ_author_name
'Trehoux, J'
'Abraham, F'
'Thomas, D'
_publ_section_title
;
Etude structurale d'un pyrochlore non stoechiometrique et desordonne
contenant Bi(III) et Bi(V)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 203
_journal_page_last 209
_journal_paper_doi 10.1016/0022-4596(77)90197-9
_journal_volume 21
_journal_year 1977
_chemical_formula_structural
;
(K1.14 BI0.37) (BI0.27 BI1.73) (O4.9 (O H)1.1) (O H)0.8
;
_chemical_formula_sum 'Bi2.37 H1.9 K1.14 O6.8'
_chemical_name_systematic 'Potassium bismuth oxide hydroxide *'
_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 10.965(1)
_cell_length_b 10.965(1)
_cell_length_c 10.965(1)
_cell_volume 1318.3
_exptl_crystal_density_meas 6.58(4)
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H1.9 Bi2.37 K1.14 O6.8'
_cod_database_code 1004037
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
K1 K1+ 16 d 0.5 0.5 0.5 0.57 0 d
Bi1 Bi3+ 16 d 0.5 0.5 0.5 0.185 0 d
Bi2 Bi3+ 16 c 0. 0. 0. 0.135 0 d
Bi3 Bi5+ 16 c 0. 0. 0. 0.865 0 d
O1 O2- 48 f 0.324(2) 0.125 0.125 0.8167 0 d
O2 O2- 48 f 0.324(2) 0.125 0.125 0.1833 1 d
O3 O2- 32 e 0.41(1) 0.41(1) 0.41(1) 0.2 1 d
H1 H1+ 16 c -1. -1. -1. 0.95 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
Bi5+ 5.000
O2- -2.000
H1+ 1.000
|
1004038.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004038
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title 'Potassium tetrachloroaluminate'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1328
_journal_page_last 1330
_journal_paper_doi 10.1107/S0567740878005464
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'K AL CL4'
_chemical_formula_sum 'Al Cl4 K'
_chemical_name_systematic 'Potassium tetrachloroaluminate'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2xa'
_symmetry_space_group_name_H-M 'P 21 1 1'
_cell_angle_alpha 93.10(3)
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.481(9)
_cell_length_b 7.183(5)
_cell_length_c 9.273(5)
_cell_volume 697.1
_refine_ls_R_factor_all 0.035
_cod_database_code 1004038
loop_
_symmetry_equiv_pos_as_xyz
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
Al1 Al3+ 2 a 0.6648 0.0068(5) 0.9336(4) 1. 0 d
Cl1 Cl1- 2 a 0.8263(5) 0.0263(6) 0.7977(5) 1. 0 d
Cl2 Cl1- 2 a 0.4914(4) -0.0553(4) 0.8200(3) 1. 0 d
Cl3 Cl1- 2 a 0.6914(4) -0.2121(4) 0.0782(4) 1. 0 d
Cl4 Cl1- 2 a 0.6520(5) 0.2656(4) 0.0584(5) 1. 0 d
Al2 Al3+ 2 a 0.5565(2) 0.4918(5) 0.5641(4) 1. 0 d
Cl5 Cl1- 2 a 0.3928(5) 0.4697(5) 0.6996(5) 1. 0 d
Cl6 Cl1- 2 a 0.7230(4) 0.5409(5) 0.6892(4) 1. 0 d
Cl7 Cl1- 2 a 0.5321(5) 0.7149(4) 0.4255(4) 1. 0 d
Cl8 Cl1- 2 a 0.5718(5) 0.2341(4) 0.4423(4) 1. 0 d
K1 K1+ 2 a 0.9178(5) 0.4441(4) 0.9452(5) 1. 0 d
K2 K1+ 2 a 0.3049(5) 0.0528(5) 0.5566(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
K1+ 1.000
|
1004039.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004039
loop_
_publ_author_name
'Mairesse, G'
'Drache, M'
_publ_section_title
;
The crystal structure of potassium tetrachlorosulfatoborate, K (B (S
O~3~ Cl)~4~)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1771
_journal_page_last 1776
_journal_paper_doi 10.1107/S0567740878006676
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'K (B (S O3 CL)4)'
_chemical_formula_sum 'B Cl4 K O12 S4'
_chemical_name_systematic 'Potassium tetrakis(chlorosulfato)borate'
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 99.21(3)
_cell_angle_beta 135.48(3)
_cell_angle_gamma 97.15(3)
_cell_formula_units_Z 2
_cell_length_a 10.513(9)
_cell_length_b 10.838(7)
_cell_length_c 10.965(11)
_cell_volume 811.7
_exptl_crystal_density_meas 2.07
_refine_ls_R_factor_all 0.035
_cod_database_code 1004039
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 1 a 0.7991(3) -0.0710(2) 0.3957(3) 1. 0 d
B1 B3+ 1 a 0. 0. 0. 1. 0 d
S1 S6+ 1 a -0.1224(3) 0.2084(2) -0.0633(3) 1. 0 d
Cl1 Cl1- 1 a -0.2187(7) 0.2518(5) -0.2787(6) 1. 0 d
O1 O2- 1 a -0.0187(7) 0.1172(5) -0.0554(7) 1. 0 d
O2 O2- 1 a 0.0166(11) 0.3273(6) 0.0938(12) 1. 0 d
O3 O2- 1 a -0.2787(8) 0.1397(7) -0.1059(9) 1. 0 d
S2 S6+ 1 a 0.3413(3) 0.0593(2) 0.1291(4) 1. 0 d
Cl2 Cl1- 1 a 0.2699(4) 0.1140(3) -0.0738(4) 1. 0 d
O4 O2- 1 a 0.1473(7) -0.0360(5) 0.0288(8) 1. 0 d
O5 O2- 1 a 0.4592(11) -0.0168(9) 0.1738(14) 1. 0 d
O6 O2- 1 a 0.4092(8) 0.1757(7) 0.2676(9) 1. 0 d
S3 S6+ 1 a -0.2800(3) -0.2009(2) -0.3323(3) 1. 0 d
Cl3 Cl1- 1 a -0.1479(4) -0.3338(3) -0.2734(4) 1. 0 d
O7 O2- 1 a -0.1797(7) -0.1158(5) -0.1415(7) 1. 0 d
O8 O2- 1 a -0.4732(9) -0.2722(7) -0.4419(9) 1. 0 d
O9 O2- 1 a -0.2385(10) -0.1247(7) -0.3997(9) 1. 0 d
S4 S6+ 1 a 0.0602(3) -0.0563(2) 0.2622(3) 1. 0 d
Cl4 Cl1- 1 a 0.2852(6) 0.0605(4) 0.5212(4) 1. 0 d
O10 O2- 1 a 0.0480(9) 0.0360(5) 0.1657(7) 1. 0 d
O11 O2- 1 a 0.0991(16) -0.1676(8) 0.2253(15) 1. 0 d
O12 O2- 1 a -0.0955(12) -0.0795(10) 0.2319(13) 1. 0 d
K2 K1+ 1 a 0.1319(3) 0.5950(2) 0.2286(3) 1. 0 d
B2 B3+ 1 a 0.2617(11) 0.5244(8) 0.7611(11) 1. 0 d
Cl5 Cl1- 1 a -0.2083(4) 0.2721(5) 0.2318(4) 1. 0 d
O13 O2- 1 a 0.1258(7) 0.4067(5) 0.5893(7) 1. 0 d
O14 O2- 1 a -0.0490(12) 0.1970(6) 0.5278(12) 1. 0 d
O15 O2- 1 a -0.1557(8) 0.3838(7) 0.5167(9) 1. 0 d
S5 S6+ 1 a -0.0689(3) 0.3155(2) 0.4900(3) 1. 0 d
S6 S6+ 1 a 0.5443(3) 0.4649(2) 0.8322(3) 1. 0 d
Cl6 Cl1- 1 a 0.4176(4) 0.4098(3) 0.5739(4) 1. 0 d
O16 O2- 1 a 0.4455(7) 0.5603(5) 0.8268(8) 1. 0 d
O17 O2- 1 a 0.7384(9) 0.5401(9) 0.9532(12) 1. 0 d
O18 O2- 1 a 0.4954(10) 0.3479(7) 0.8535(10) 1. 0 d
S7 S6+ 1 a 0.1829(3) 0.7248(2) 0.6304(3) 1. 0 d
Cl7 Cl1- 1 a 0.4479(4) 0.8578(3) 0.8222(4) 1. 0 d
O19 O2- 1 a 0.1980(7) 0.6401(5) 0.7368(7) 1. 0 d
O20 O2- 1 a 0.0622(11) 0.7967(7) 0.5931(11) 1. 0 d
O21 O2- 1 a 0.1482(11) 0.6499(7) 0.4874(9) 1. 0 d
S8 S6+ 1 a 0.3786(3) 0.5804(2) 0.0805(3) 1. 0 d
Cl8 Cl1- 1 a 0.4871(8) 0.4634(4) 0.2231(5) 1. 0 d
O22 O2- 1 a 0.2746(8) 0.4882(5) 0.8923(7) 1. 0 d
O23 O2- 1 a 0.5300(12) 0.6918(8) 0.1563(12) 1. 0 d
O24 O2- 1 a 0.2473(13) 0.6043(10) 0.0740(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
B3+ 3.000
S6+ 6.000
Cl1- -1.000
O2- -2.000
|
1004040.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004040
loop_
_publ_author_name
'Abraham, F'
'Thomas, D'
_publ_section_title 'Structure cristalline de Bi~3~ Ru~3~ O~11~'
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 25
_journal_page_last 29
_journal_volume 1975
_journal_year 1975
_chemical_formula_structural 'Bi3 Ru3 O11'
_chemical_formula_sum 'Bi3 O11 Ru3'
_chemical_name_systematic 'Bismuth ruthenium oxide (3/3/11)'
_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 9.302
_cell_length_b 9.302
_cell_length_c 9.302
_cell_volume 804.9
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_database_code 1004040
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
Bi1 Bi0 4 b 0. 0. 0. 1. 0 d
Bi2 Bi0 8 e 0.38379(9) 0.38379(9) 0.38379(9) 1. 0 d
Ru1 Ru0 12 g 0.3897(3) 0.75 0.25 1. 0 d
O1 O0 12 f 0.590(3) 0.25 0.25 1. 0 d
O2 O0 8 e 0.152(2) 0.152(2) 0.152(2) 1. 0 d
O3 O0 24 h 0.599(2) 0.247(2) 0.547(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi0 0.000
Ru0 0.000
O0 0.000
|
1004041.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004041
loop_
_publ_author_name
'Barbier, P'
'Parent, Y'
'Mairesse, G'
_publ_section_title
;
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and refinement of
the crystal structure of K~2~ N H (S O~3~)~2~ (II)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1308
_journal_page_last 1312
_journal_paper_doi 10.1107/S0567740879006324
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'K3 N (S O3)2 H2 O'
_chemical_formula_sum 'H2 K3 N O7 S2'
_chemical_name_systematic 'Tripotassium imidobis(sulfonate) hydrate'
_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 103.36(3)
_cell_angle_beta 90.98(3)
_cell_angle_gamma 97.86(3)
_cell_formula_units_Z 2
_cell_length_a 8.126(4)
_cell_length_b 7.978(3)
_cell_length_c 6.762(4)
_cell_volume 422.0
_refine_ls_R_factor_all 0.029
_cod_database_code 1004041
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
K1 K1+ 2 i 0.24092(6) -0.05563(6) 0.3129 1. 0 d
K2 K1+ 2 i 0.93601(6) 0.65553(6) 0.80156 1. 0 d
K3 K1+ 2 i 0.57643(6) 0.32638(6) 0.33233(8) 1. 0 d
N1 N3- 2 i 0.8774(2) 0.8734(2) 0.2492(3) 1. 0 d
S1 S6+ 2 i 0.72283(6) 0.93780(6) 0.15114(7) 1. 0 d
S2 S6+ 2 i 0.85435(6) 0.69344(6) 0.31988(7) 1. 0 d
O1 O2- 2 i 0.6625(2) 0.8143(2) -0.0404(3) 1. 0 d
O2 O2- 2 i 0.7903(2) 1.1064(2) 0.1139(3) 1. 0 d
O3 O2- 2 i 0.5896(2) 0.9582(2) 0.2952(3) 1. 0 d
O4 O2- 2 i 0.8024(2) 0.5430(2) 0.1462(2) 1. 0 d
O5 O2- 2 i 0.7322(2) 0.6938(2) 0.4784(2) 1. 0 d
O6 O2- 2 i 1.0198(2) 0.6825(2) 0.4007(2) 1. 0 d
O7 O2- 2 i 0.3906(2) 0.5995(3) 0.2284(3) 1. 0 d
H1 H1+ 2 i 0.356(4) 0.562(4) 0.120(5) 1. 0 d
H2 H1+ 2 i 0.462(4) 0.665(4) 0.209(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
N3- -3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1004042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004042
loop_
_publ_author_name
'Barbier, P'
'Parent, Y'
'Mairesse, G'
_publ_section_title
;
Crystal structure of K~3~ N (S O~3~)~2~ H~2~ O (I) and fefinement of
the crystal structure of K~2~ N H (S O~3~)~2~ (II)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1308
_journal_page_last 1312
_journal_paper_doi 10.1107/S0567740879006324
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'K2 N H (S O3)2'
_chemical_formula_sum 'H K2 N O6 S2'
_chemical_name_systematic 'Dipotassium imidobis(sulfonate)'
_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 91.24(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.456(5)
_cell_length_b 7.483(4)
_cell_length_c 7.185(4)
_cell_volume 669.5
_refine_ls_R_factor_all 0.043
_cod_database_code 1004042
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
K1 K1+ 4 g 0.34740(5) 0.64093(9) 0.64259(9) 1. 0 d
S1 S4+ 4 g 0.39915(5) 0.17775(8) 0.63899(9) 1. 0 d
N1 N3+ 2 f 0.5 0.0735(4) 0.75 1. 0 d
O1 O2- 4 g 0.4437(2) 0.2718(4) 0.4819(3) 1. 0 d
O2 O2- 4 g 0.3287(2) 0.0316(3) 0.5864(3) 1. 0 d
O3 O2- 4 g 0.3524(2) 0.2996(3) 0.7711(3) 1. 0 d
H1 H1- 4 g 0.477(8) -0.033(11) 0.826(10) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S4+ 4.000
N3+ 3.000
O2- -2.000
H1- -1.000
|
1004043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004043
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title
;
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb,
Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al
Cl~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1573
_journal_page_last 1580
_journal_paper_doi 10.1107/S0567740879007160
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Na Al Cl4'
_chemical_formula_sum 'Al Cl4 Na'
_chemical_name_systematic 'Sodium tetrachloroaluminate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.886(3)
_cell_length_b 6.617(2)
_cell_length_c 10.322(3)
_cell_volume 675.2
_refine_ls_R_factor_all 0.025
_cod_database_code 1004043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 a 0.51429(6) 0.20707(9) 0.96226(6) 1. 0 d
Cl1 Cl1- 4 a 0.68550(5) 0.10957(9) 0.85152(5) 1. 0 d
Cl2 Cl1- 4 a 0.33503(5) 0.07337(9) 0.87726(5) 1. 0 d
Cl3 Cl1- 4 a 0.55257(6) 0.07458(9) 1.15367(5) 1. 0 d
Cl4 Cl1- 4 a 0.50874(6) 0.55281(8) 0.96786(6) 1. 0 d
Na1 Na1+ 4 a 0.71343(12) 0.31122(23) 0.37466(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Na1+ 1.000
|
1004044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004044
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title
;
Comparison of the crystal structures of alkaline (M = Li, Na, K, Rb,
Cs) and Pseudo-alkaline (M = N O, N H~4~) Tetrachloroaluminates, M Al
Cl~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1573
_journal_page_last 1580
_journal_paper_doi 10.1107/S0567740879007160
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Cs Al Cl4'
_chemical_formula_sum 'Al Cl4 Cs'
_chemical_name_systematic 'Caesium tetrachloroaluminate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.641(8)
_cell_length_b 7.116(5)
_cell_length_c 9.373(7)
_cell_volume 776.4
_refine_ls_R_factor_all 0.047
_cod_database_code 1004044
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
Al1 Al3+ 4 c 0.57016(19) 0.25 0.69293(23) 1. 0 d
Cl1 Cl1- 4 c 0.71186(26) 0.25 0.55165(27) 1. 0 d
Cl2 Cl1- 4 c 0.40999(29) 0.25 0.58962(46) 1. 0 d
Cl3 Cl1- 8 d 0.58735(13) 0.00915(22) 0.82699(15) 1. 0 d
Cs1 Cs1+ 4 c 0.68056(4) 0.25 0.16536(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Cs1+ 1.000
|
1004045.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004045
loop_
_publ_author_name
'Tudo, J'
'Jolibois, B'
'Laplace, G'
'Nowogrocki, G'
_publ_section_title
;
Structure cristalline du sulfate acide d'indium(III) hydrate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1580
_journal_page_last 1583
_journal_paper_doi 10.1107/S0567740879007172
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'H In (S O4)2 (H2 O)4'
_chemical_formula_sum 'H9 In O12 S2'
_chemical_name_systematic 'Indium hydrogenbis(sulfate) tetrahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.997(3)
_cell_length_b 5.477(2)
_cell_length_c 18.443(10)
_cell_volume 1009.8
_exptl_crystal_density_meas 2.48
_refine_ls_R_factor_all 0.033
_cod_database_code 1004045
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
In1 In3+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 8 d 0.24034(17) 0.28039(29) 0.09149(9) 1. 0 d
O1 O2- 8 d -0.01137(58) 0.74873(105) 0.09093(27) 1. 2 d
O2 O2- 8 d 0.24533(56) 0.49915(105) 0.13547(33) 1. 0 d
O3 O2- 8 d 0.28457(72) 0.06446(110) 0.12996(37) 1. 0 d
O4 O2- 8 d 0.32268(48) 0.30916(103) 0.02476(27) 1. 0 d
O5 O2- 8 d 0.09998(46) 0.25349(111) 0.06732(30) 1. 0 d
O6 O2- 4 c 0.39459(134) 0.56932(363) 0.25 1. 0 d
O7 O2- 4 c 0.63566(114) 0.57653(254) 0.25 1. 0 d
H1 H1+ 8 d -1. -1. -1. 4.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1004046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004046
loop_
_publ_author_name
'Boivin, J C'
'Thomas, D'
'Pouillard, G'
'Perrot, P'
_publ_section_title
;
Determination de la structure cristalline du ferrite de baryium Ba
Fe~6~ O~11~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 108
_journal_paper_doi 10.1016/0022-4596(79)90213-5
_journal_volume 29
_journal_year 1979
_chemical_formula_structural 'Ba2 Fe6 O11'
_chemical_formula_sum 'Ba2 Fe6 O11'
_chemical_name_systematic 'Dibarium hexairon(III) oxide'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.024(10)
_cell_length_b 5.181(3)
_cell_length_c 8.900(4)
_cell_volume 1061.7
_exptl_crystal_density_meas 4.96
_refine_ls_R_factor_all 0.045
_cod_database_code 1004046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 g 0.14032(3) 0.38712(16) 0. 1. 0 d
Ba2 Ba2+ 4 g 0.34600(3) 0.097030(16) 0. 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 2 d 0. 0.5 0.5 1. 0 d
Fe3 Fe3+ 4 f 0. 0.5 0.16792(16) 1. 0 d
Fe4 Fe3+ 8 h 0.42639(4) 0.49111(25) 0.17806(10) 1. 0 d
Fe5 Fe3+ 8 h 0.21438(4) 0.88486(26) 0.20641(10) 1. 0 d
O1 O2- 8 h 0.2854(2) 0.0243(12) 0.2634(6) 1. 0 d
O2 O2- 8 h 0.0484(2) 0.1794(11) 0.1571(6) 1. 0 d
O3 O2- 8 h 0.4494(2) 0.1485(12) 0.1621(5) 1. 0 d
O4 O2- 8 h 0.3458(2) 0.5100(13) 0.1819(6) 1. 0 d
O5 O2- 4 g 0.0445(3) 0.6718(16) 0. 1. 0 d
O6 O2- 4 g 0.5548(3) 0.3191(18) 0. 1. 0 d
O7 O2- 4 g 0.2047(4) 0.9349(20) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1004047.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004047
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
L A Os~2~ O~10~, a new compound containing isolated clusters Os~2~
O~10~ with metal-metal bonds
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 73
_journal_page_last 79
_journal_paper_doi 10.1016/0022-4596(79)90210-X
_journal_volume 29
_journal_year 1979
_chemical_formula_structural 'La3 Os2 O10'
_chemical_formula_sum 'La3 O10 Os2'
_chemical_name_systematic 'Trilanthanum decaoxodiosmate(II)'
_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 115.76(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.911(2)
_cell_length_b 7.963(2)
_cell_length_c 6.966(2)
_cell_volume 395.2
_refine_ls_R_factor_all 0.025
_cod_database_code 1004047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 b 0. 0.5 0. 1. 0 d
La2 La3+ 4 h 0. 0.24319(7) 0.5 1. 0 d
Os1 Os6+ 4 i 0.13397(5) 0. 0.17838(5) 1. 0 d
O1 O2- 4 i 0.86059(105) 0. 0.10590(108) 1. 0 d
O2 O2- 8 j 0.13993(80) 0.23735(75) 0.21221(88) 1. 0 d
O3 O2- 4 i 0.40242(97) 0. 0.28138(105) 1. 0 d
O4 O2- 4 i 0.17857(101) 0. 0.47689(112) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Os6+ 5.500
O2- -2.000
|
1004048.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004048
loop_
_publ_author_name
'Wignacourt, J P'
'Mairesse, G'
'Barbier, P'
_publ_section_title 'Potassium Diaquatetrabromoindate(III)'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 669
_journal_page_last 671
_journal_paper_doi 10.1107/S0567740880004062
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'K (In Br4 (H2 O)2)'
_chemical_formula_sum 'Br4 H4 In K O2'
_chemical_name_systematic 'Potassium Diaquatetrabromoindate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 113.38(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.852(15)
_cell_length_b 11.984(8)
_cell_length_c 6.996(6)
_cell_volume 527.3
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'H4 Br4 In K O2'
_cod_database_code 1004048
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
In1 In3+ 2 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 e 0.79670(3) 0.85202(6) 0.71425(12) 1. 0 d
Br2 Br1- 4 e 0.65924(14) 0.12370(7) 0.87100(14) 1. 0 d
O1 O2- 4 e 0.9082(10) 0.9224(4) 0.2471(9) 1. 2 d
K1 K1+ 4 e 0.7169(5) 0.0940(2) 0.3862(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Br1- -1.000
O2- -2.000
K1+ 1.000
H1+ 1.000
|
1004049.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004049
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
La~3.5~ Ru~4~ O~13~: Un Nouveau Compose a Feuillets de Type Perovskite
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 151
_journal_page_last 160
_journal_paper_doi 10.1016/0022-4596(80)90561-7
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'La3.5 Ru4 O13'
_chemical_formula_sum 'La3.5 O13 Ru4'
_chemical_name_systematic 'LANTHANUM RUTHENIUM OXIDE (3.5/4/13)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 11.994
_cell_length_b 5.609
_cell_length_c 3.856
_cell_volume 259.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1004049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 2 r 0. 0.5 0.45700(35) 0.5 0 d
La2 La3+ 2 j 0.27702(5) 0. 0.5 1. 0 d
La3 La3+ 1 f 0.5 0.5 0. 0.5 0 d
Ru1 Ru4+ 1 a 0. 0. 0. 1. 0 d
Ru2 Ru4+ 2 k 0.22565(5) 0.5 0. 1. 0 d
Ru3 Ru4+ 2 a 0.5 0.25633(31) 0. 0.5 0 d
O1 O2- 4 y 0.33662(42) 0.24239(88) 0. 1. 0 d
O2 O2- 2 s 0.5 0. 0.36725(411) 0.5 0 d
O3 O2- 2 t 0.5 0.5 0.3587(44) 0.5 0 d
O4 O2- 2 j 0.05577(109) 0. 0.5 0.5 0 d
O5 O2- 4 z 0.21694(70) 0.43305(154) 0.5 0.5 0 d
O6 O2- 8 a 0.08934(95) 0.29631(205) 0.06108(304) 0.25 0 d
O7 O2- 8 a 0.12843(92) 0.20483(199) 0.12919(308) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ru4+ 4.000
O2- -2.000
|
1004050.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004050
loop_
_publ_author_name
'Gerand, B'
'Nowogrocki, G'
'Figlarz, M'
_publ_section_title
;
A new tungsten trioxide hydrate, W O~3~ (H~2~ O)~0.33~: Preparation,
characterization and crystallographic study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 312
_journal_page_last 320
_journal_paper_doi 10.1016/0022-4596(81)90062-1
_journal_volume 38
_journal_year 1981
_chemical_formula_structural 'W O3 (H2 O)0.33'
_chemical_formula_sum 'H0.66 O3.33 W'
_chemical_name_systematic 'Tungsten oxide 0.3-hydrate'
_space_group_IT_number 42
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 42
_symmetry_space_group_name_Hall 'F 2 -2'
_symmetry_space_group_name_H-M 'F m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 7.359(3)
_cell_length_b 12.513(6)
_cell_length_c 7.704(5)
_cell_volume 709.4
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'H.66 O3.33 W'
_cod_database_code 1004050
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
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
W1 W6+ 8 b 0.25 0.25 0. 1. 0 d
W2 W6+ 4 a 0. 0. -0.06(4) 1. 0 d
O1 O2- 8 c 0. 0.29(2) 0.04(5) 1. 0 d
O2 O2- 16 e 0.17(2) 0.11(2) 0.01(4) 1. 0 d
O3 O2- 8 b 0.25 0.25 0.25 1. 0 d
O4 O2- 4 a 0. 0. 0.21(6) 1. 2 d
O5 O2- 4 a 0. 0. 0.70(5) 1. 0 d
H1 H1+ 16 e -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1004051.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004051
loop_
_publ_author_name
'Boivin, J C'
'Trehoux, J'
'Thomas, D'
_publ_section_title 'Etude structurale de Cu Bi~2~ O~4~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 193
_journal_page_last 196
_journal_volume 99
_journal_year 1976
_chemical_formula_structural 'Cu Bi2 O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_systematic 'Bismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M 'P 4/n c c :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.510(1)
_cell_length_b 8.510(1)
_cell_length_c 5.814(1)
_cell_volume 421.1
_exptl_crystal_density_meas 8.56(9)
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'P 4/n c c S'
_cod_database_code 1004051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
x,-y,1/2+z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2-z
-y,x,-z
y,x,1/2-z
1/2-y,1/2+x,z
1/2-y,1/2-x,1/2+z
y,-x,-z
-y,-x,1/2-z
1/2+y,1/2-x,z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.1685(2) 0.1685(2) 0.25 1. 0 d
Cu1 Cu2+ 4 c 0. 0.5 0.080(4) 1. 0 d
O1 O2- 16 g 0.295(4) 0.114(4) -0.097(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1004052.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004052
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Thomas, D'
_publ_section_title
;
Etude structurale du conducteur anionique Bi~0.765~ Sr~0.235~ O~1.383~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 192
_journal_page_last 199
_journal_paper_doi 10.1016/0022-4596(80)90493-4
_journal_volume 35
_journal_year 1980
_chemical_formula_analytical 'Bi0.765 Sr0.235 O1.383'
_chemical_formula_structural 'Bi.76 Sr.23 O1.11'
_chemical_formula_sum 'Bi0.76 O1.11 Sr0.23'
_chemical_name_systematic 'Bismuth strontium oxide (.8/.2/1.1)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 23.49
_cell_angle_beta 23.49
_cell_angle_gamma 23.49
_cell_formula_units_Z 3
_cell_length_a 9.75
_cell_length_b 9.75
_cell_length_c 9.75
_cell_volume 129.3
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_original_formula_sum 'Bi.76 O1.11 Sr.23'
_cod_database_code 1004052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-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
Bi1 Bi3+ 1 a 0. 0. 0. 0.295 0 d
Sr1 Sr2+ 1 a 0. 0. 0. 0.705 0 d
Bi2 Bi3+ 2 c 0.22397(2) 0.22397(2) 0.22397(2) 1. 0 d
O1 O2- 2 c 0.29459(52) 0.29459(52) 0.29459(52) 1. 0 d
O2 O2- 2 c 0.09907(130) 0.09907(130) 0.09907(130) 0.667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1004053.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004053
loop_
_publ_author_name
'Jolibois, B'
'Laplace, G'
'Abraham, F'
'Nowogrocki, G'
_publ_section_title
;
The Low-Temperature Forms of some M(I)~3~ M(III) (X O~4~)~3~ Compounds:
Structure of Triammonium indium(III) Trisulfate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2517
_journal_page_last 2519
_journal_paper_doi 10.1107/S0567740880009338
_journal_volume 36
_journal_year 1980
_chemical_formula_structural '(N H4)3 In (S O4)3'
_chemical_formula_sum 'H12 In N3 O12 S3'
_chemical_name_systematic 'Triammonium indium sulfate'
_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 108.28(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.963(7)
_cell_length_b 15.644(15)
_cell_length_c 9.131(6)
_cell_volume 1215.7
_refine_ls_R_factor_all 0.015
_cod_database_code 1004053
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
In1 In3+ 4 e 0.21519(2) 0.25002(1) 0.22474(2) 1. 0 d
S1 S6+ 4 e 0.25436(7) 0.09155(4) 0.47552(6) 1. 0 d
S2 S6+ 4 e 0.44729(7) 0.34724(4) 0.53964(6) 1. 0 d
S3 S6+ 4 e -0.04120(7) 0.32909(4) 0.39422(6) 1. 0 d
O1 O2- 4 e 0.17615(23) 0.01057(12) 0.47641(22) 1. 0 d
O2 O2- 4 e 0.40834(21) 0.07958(13) 0.46155(21) 1. 0 d
O3 O2- 4 e 0.15451(19) 0.14349(11) 0.34323(19) 1. 0 d
O4 O2- 4 e 0.27239(24) 0.13703(12) 0.62235(20) 1. 0 d
O5 O2- 4 e 0.38732(32) 0.42679(12) 0.46306(22) 1. 0 d
O6 O2- 4 e 0.61420(27) 0.35057(14) 0.61423(23) 1. 0 d
O7 O2- 4 e 0.37074(27) 0.32968(14) 0.65744(23) 1. 0 d
O8 O2- 4 e 0.41130(19) 0.27590(11) 0.42505(19) 1. 0 d
O9 O2- 4 e -0.06172(29) 0.41503(13) 0.44100(27) 1. 0 d
O10 O2- 4 e 0.07426(21) 0.33220(11) 0.30978(21) 1. 0 d
O11 O2- 4 e -0.18738(23) 0.29385(17) 0.29640(23) 1. 0 d
O12 O2- 4 e 0.01589(21) 0.27205(12) 0.53042(19) 1. 0 d
N1 N3- 4 e 0.87639(30) 0.02490(17) 0.21238(30) 1. 0 d
N2 N3- 4 e 0.60214(34) 0.0420(2) 0.78375(32) 1. 0 d
N3 N3- 4 e 0.69791(30) 0.17078(16) 0.47053(29) 1. 0 d
H1 H1+ 4 e 0.0935(6) 0.0039(3) 0.0162(6) 1. 0 d
H2 H1+ 4 e 0.0943(7) 0.0018(4) 0.0296(7) 1. 0 d
H3 H1+ 4 e 0.0790(5) 0.0067(3) 0.0182(5) 1. 0 d
H4 H1+ 4 e 0.0820(7) -0.0025(4) 0.0182(7) 1. 0 d
H5 H1+ 4 e 0.0593(5) 0.0009(3) 0.0712(5) 1. 0 d
H6 H1+ 4 e 0.0569(6) 0.0022(3) 0.852(6) 1. 0 d
H7 H1+ 4 e 0.0684(5) 0.0072(3) 0.0819(5) 1. 0 d
H8 H1+ 4 e 0.0531(8) 0.0073(4) 0.0771(7) 1. 0 d
H9 H1+ 4 e 0.0742(4) 0.0110(3) 0.0481(4) 1. 0 d
H10 H1+ 4 e 0.0599(6) 0.0167(3) 0.0447(6) 1. 0 d
H11 H1+ 4 e 0.0738(4) 0.0196(2) 0.0572(5) 1. 0 d
H12 H1+ 4 e 0.0731(4) 0.0199(2) 0.0398(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
S6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1004054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004054
loop_
_publ_author_name
'Mairesse, G'
'Drache, M'
_publ_section_title 'Lithium Tetrakis(chlorosulfato)borate'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2767
_journal_page_last 2768
_journal_paper_doi 10.1107/S0567740880009958
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Li (B (S O3 Cl)4)'
_chemical_formula_sum 'B Cl4 Li O12 S4'
_chemical_name_systematic 'Lithium tetrakis(chlorosulfato)borate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.89(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.832(5)
_cell_length_b 8.388(4)
_cell_length_c 20.765(8)
_cell_volume 1537.5
_refine_ls_R_factor_all 0.04
_cod_database_code 1004054
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
B1 B3+ 4 e 0.64878(27) 0.74555(32) 0.08898(12) 1. 0 d
S1 S6+ 4 e 0.85183(7) 0.87610(8) 0.17427(3) 1. 0 d
Cl1 Cl1- 4 e 0.94171(14) 0.75120(16) 0.24621(6) 1. 0 d
O1 O2- 4 e 0.73476(19) 0.75437(22) 0.15015(9) 1. 0 d
O2 O2- 4 e 0.96663(22) 0.89714(26) 0.12844(11) 1. 0 d
O3 O2- 4 e 0.78199(29) 0.01141(27) 0.19920(13) 1. 0 d
S2 S6+ 4 e 0.80970(6) 0.47882(7) 0.06141(3) 1. 0 d
Cl2 Cl1- 4 e 0.75328(9) 0.32413(10) 0.12787(4) 1. 0 d
O4 O2- 4 e 0.67422(17) 0.59201(20) 0.05737(8) 1. 0 d
O5 O2- 4 e 0.80900(24) 0.39639(26) 0.00241(10) 1. 0 d
O6 O2- 4 e 0.94316(20) 0.55537(23) 0.08479(10) 1. 0 d
S3 S6+ 4 e 0.39567(6) 0.67860(8) 0.15074(3) 1. 0 d
Cl3 Cl1- 4 e 0.42739(13) 0.82245(15) 0.22517(5) 1. 0 d
O7 O2- 4 e 0.48619(18) 0.76098(21) 0.09887(8) 1. 0 d
O8 O2- 4 e 0.24158(20) 0.68907(28) 0.1322(1) 1. 0 d
O9 O2- 4 e 0.45900(25) 0.53008(28) 0.16749(12) 1. 0 d
S4 S6+ 4 e 0.77167(6) 0.89470(7) -0.01394(3) 1. 0 d
Cl4 Cl1- 4 e 0.63542(13) 0.79789(7) -0.08826(5) 1. 0 d
O10 O2- 4 e 0.68104(20) 0.88234(21) 0.04670(9) 1. 0 d
O11 O2- 4 e 0.78481(23) 0.05803(24) -0.02844(11) 1. 0 d
O12 O2- 4 e 0.90314(22) 0.79866(25) -0.01002(10) 1. 0 d
Li1 Li1+ 4 e 0.08958(50) 0.74882(60) 0.06198(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
S6+ 6.000
Cl1- -1.000
O2- -2.000
Li1+ 1.000
|
1004055.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004055
loop_
_publ_author_name
'Trehoux, J'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Determination de la structure du chlorure de ruthenium(II) hexaammine.
Longueur de la liaison ruthenium(II) - azote.
;
_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 1384
_journal_page_last 1387
_journal_volume 274
_journal_year 1972
_chemical_formula_structural '(Ru (N H3)6) Cl2'
_chemical_formula_sum 'Cl2 H18 N6 Ru'
_chemical_name_systematic 'Hexaammineruthenium(II) chloride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.048(3)
_cell_length_b 10.048(3)
_cell_length_c 10.048(3)
_cell_volume 1014.5
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H18 Cl2 N6 Ru'
_cod_database_code 1004055
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ru1 1.95(5) 0. 0. 1.95(5) 0. 1.95(5)
Cl1 2.9(1) 0. 0. 2.9(1) 0. 2.9(1)
N1 2.4(3) 0. 0. 4.1(2) 0. 4.1(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
Ru1 Ru2+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 8 c 0.25 0.25 0.25 1. 0 d
N1 N3- 24 z 0.2127(6) 0. 0. 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ru2+ 2.000
Cl1- -1.000
N3- -3.000
|
1004056.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004056
loop_
_publ_author_name
'Abraham, F'
'Thomas, D'
'Nowogrocki, G'
_publ_section_title 'Structure cristalline de Bi~3~ Ru~3~ O~11~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 25
_journal_page_last 29
_journal_volume 98
_journal_year 1975
_chemical_formula_structural 'Bi3 Ru3 O11'
_chemical_formula_sum 'Bi3 O11 Ru3'
_chemical_name_systematic 'Tribismuth triruthenium undecaoxide'
_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 9.302
_cell_length_b 9.302
_cell_length_c 9.302
_cell_volume 804.9
_exptl_crystal_density_meas 8.8
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_database_code 1004056
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
Bi1 Bi3+ 4 b 0. 0. 0. 1. 0 d
Bi2 Bi3+ 8 e 0.38379(9) 0.38379(9) 0.38379(9) 1. 0 d
Ru1 Ru4+ 12 g 0.3897(3) 0.75 0.25 1. 0 d
O1 O2- 12 f 0.590(3) 0.25 0.25 1. 0 d
O2 O2- 8 e 0.152(2) 0.152(2) 0.152(2) 1. 0 d
O3 O2- 24 h 0.599(2) 0.247(2) 0.547(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ru4+ 4.330
O2- -2.000
_cod_duplicate_entry 1004040
|
1004057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004057
loop_
_publ_author_name
'Gerand, B'
'Nowogrocki, G'
'Guenot, J'
'Figlarz, M'
_publ_section_title
;
Structural study of a new hexagonal form of tungsten trioxide
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 429
_journal_page_last 434
_journal_paper_doi 10.1016/0022-4596(79)90199-3
_journal_volume 29
_journal_year 1979
_chemical_formula_structural 'W O3'
_chemical_formula_sum 'O3 W'
_chemical_name_systematic 'TUNGSTEN OXIDE'
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 7.298(2)
_cell_length_b 7.298(2)
_cell_length_c 3.899(2)
_cell_volume 179.8
_exptl_crystal_density_meas 6.36
_refine_ls_R_factor_all 0.055
_cod_database_code 1004057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-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
W1 W6+ 3 f 0.5 0. 0. 1. 0 d
O1 O2- 3 g 0.5 0. 0.5 1. 0 d
O2 O2- 6 l 0.212(6) 0.424 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
O2- -2.000
|
1004058.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004058
loop_
_publ_author_name
'Abraham, F'
'Nowogrocki, G'
'Jolibois, B'
'Laplace, G'
_publ_section_title
;
On Basic Thallium Sulfates: Structure of Tl~2~ Tl OH(SO~4~)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 5
_journal_paper_doi 10.1016/0022-4596(83)90033-6
_journal_volume 47
_journal_year 1983
_chemical_formula_structural 'Tl2 Tl O H (S O4)2'
_chemical_formula_sum 'H O9 S2 Tl3'
_chemical_name_systematic
;
Dithallium thallium(III) hydroxide bis(sulfate)
;
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 119.91(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.758(3)
_cell_length_b 17.587(9)
_cell_length_c 7.356(3)
_cell_volume 870.0
_refine_ls_R_factor_all 0.033
_cod_database_code 1004058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 a -0.0445(2) 0.1131(1) 0.2167(2) 1. 0 d
Tl2 Tl1+ 4 a -0.0330(2) 0.5206(1) 0.1911(2) 1. 0 d
Tl3 Tl3+ 4 a 0.25 0.2467(1) 0. 1. 0 d
S1 S6+ 4 a -0.0266(7) 0.3222(2) 0.2417(8) 1. 0 d
S2 S6+ 4 a 0.4920(8) 0.4128(3) 0.2502(9) 1. 0 d
O1 O2- 4 a -0.1281(22) 0.3638(9) 0.0401(25) 1. 0 d
O2 O2- 4 a 0.4115(25) 0.3569(10) 0.0688(28) 1. 0 d
O3 O2- 4 a 0.6285(25) 0.4643(10) 0.2290(28) 1. 0 d
O4 O2- 4 a -0.1667(24) 0.2697(9) 0.2595(26) 1. 0 d
O5 O2- 4 a 0.1311(24) 0.2742(9) 0.2499(27) 1. 0 d
O6 O2- 4 a 0.3299(25) 0.4537(10) 0.2501(27) 1. 0 d
O7 O2- 4 a 0.0515(22) 0.3739(9) 0.4205(24) 1. 0 d
O8 O2- 4 a 0.6051(26) 0.3688(10) 0.4529(28) 1. 0 d
O9 O2- 4 a 0.4853(20) 0.1959(7) 0.2821(21) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Tl3+ 3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1004059.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004059
loop_
_publ_author_name
'Wallart, F'
'Lorriaux-Rubbens, A'
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title
;
Etude Structurale du Tetrachloroaluminate de Sodium: Comparaison des
Spectres de Diffusion Raman de la Famille des M Al Cl~4~ (M= Li, Na, K,
Rb, Cs, NO, NH~4~) a l'Etat Solide
;
_journal_coden_ASTM JRSPAF
_journal_name_full 'Journal of Raman Spectroscopy'
_journal_page_first 55
_journal_page_last 61
_journal_paper_doi 10.1002/jrs.1250090113
_journal_volume 9
_journal_year 1980
_chemical_formula_structural 'Na (Al Cl4)'
_chemical_formula_sum 'Al Cl4 Na'
_chemical_name_systematic 'Sodium tetrachloroaluminate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.322(3)
_cell_length_b 9.886(3)
_cell_length_c 6.167(2)
_cell_volume 629.3
_refine_ls_R_factor_all 0.025
_cod_database_code 1004059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 a 0.03774(6) 0.48571(6) 0.20707(9) 1. 0 d
Cl1 Cl1- 4 a 0.03214(6) 0.49126(6) 0.55281(8) 1. 0 d
Cl2 Cl1- 4 a 0.14848(5) 0.31450(5) 0.10957(9) 1. 0 d
Cl3 Cl1- 4 a -0.15367(5) 0.47743(6) 0.07458(9) 1. 0 d
Cl4 Cl1- 4 a 0.12274(5) 0.66497(5) 0.07337(9) 1. 0 d
Na1 Na1+ 4 a 0.12534(15) 0.21353(12) 0.688880(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Na1+ 1.000
|
1004060.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004060
loop_
_publ_author_name
'Barbier, P'
'Mairesse, G'
'Wignacourt, J P'
'Baert, F'
_publ_section_title 'Nitrosyl tetrachloroaluminate N O Al Cl~4~'
_journal_coden_ASTM CSCMCS
_journal_name_full 'Crystal Structure Communications'
_journal_page_first 633
_journal_page_last 637
_journal_volume 5
_journal_year 1976
_chemical_formula_structural 'N O Al Cl4'
_chemical_formula_sum 'Al Cl4 N O'
_chemical_name_systematic 'Nitrosyl tetrachloroaluminate'
_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 10.411(8)
_cell_length_b 7.055(3)
_cell_length_c 9.461(5)
_cell_volume 694.9
_exptl_crystal_density_meas 1.85
_refine_ls_R_factor_all 0.042
_cod_database_code 1004060
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
Al1 Al3+ 4 c 0.06152(18) 0.25 0.81418(18) 1. 0 d
Cl1 Cl1- 4 c 0.23156(18) 0.25 0.93770(23) 1. 0 d
Cl2 Cl1- 4 c -0.1038(2) 0.25 0.94207(23) 1. 0 d
Cl3 Cl1- 8 d 0.06259(13) 0.00504(16) 0.58358(13) 1. 0 d
N1 N3+ 8 d 0.19409(72) 0.17942(107) 0.27782(80) 0.3 0 d
O1 O2- 8 d 0.19409(72) 0.17942(107) 0.27782(80) 0.3 0 d
N2 N3+ 4 c 0.17715(63) 0.25 0.22648(50) 0.4 0 d
O2 O2- 4 c 0.17909(93) 0.25 0.33185(61) 0.4 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
N3+ 3.000
O2- -2.000
|
1004061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004061
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
La liaison metal-metal dans les clusters M~12~ O~36~: I - preparation
et etudes structurale des phases La~4~ M~6~ O~19~ (M = Ru, Os)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 43
_journal_page_last 52
_journal_paper_doi 10.1016/0025-5408(77)90087-3
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'LA4 RU6 O19'
_chemical_formula_sum 'La4 O19 Ru6'
_chemical_name_systematic 'LANTHANUM RUTHENIUM OXIDE (4/6/19)'
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.981(3)
_cell_length_b 8.981(3)
_cell_length_c 8.981(3)
_cell_volume 724.4
_exptl_crystal_density_meas 6.71(3)
_refine_ls_R_factor_all 0.025
_cod_database_code 1004061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
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-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+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-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 c 0.16279(4) 0.16279(4) 0.16279(4) 1. 0 d
Ru1 Ru4+ 12 e 0.36147(6) 0.5 0. 1. 0 d
O1 O2- 12 d 0.33313(79) 0. 0. 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
O3 O2- 24 f 0.34044(54) 0.28582(53) 0.97122(43) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ru4+ 4.330
O2- -2.000
|
1004062.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004062
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
La liaison metal-metal dans les clusters M~12~ O~36~: I - preparation
et etudes structurale des phases La~4~ M~6~ O~19~ (M = Ru, Os)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 43
_journal_page_last 52
_journal_paper_doi 10.1016/0025-5408(77)90087-3
_journal_volume 12
_journal_year 1977
_chemical_formula_structural 'LA4 OS6 O19'
_chemical_formula_sum 'La4 O19 Os6'
_chemical_name_systematic 'LANTHANUM OSMIUM OXIDE (4/6/19)'
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.050(2)
_cell_length_b 9.050(2)
_cell_length_c 9.050(2)
_cell_volume 741.2
_refine_ls_R_factor_all 0.024
_cod_database_code 1004062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
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-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+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-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 c 0.16016(5) 0.16016(5) 0.16016(5) 1. 0 d
Os1 Os4+ 12 e 0.36189(4) 0.5 0. 1. 0 d
O1 O2- 12 d 0.32637(89) 0. 0. 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
O3 O2- 24 f 0.33894(67) 0.28494(62) 0.97458(56) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Os4+ 4.330
O2- -2.000
|
1004063.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004063
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
La liaison metal-metal dans les clusters M~12~ O~36~: II-Preparation et
etude structurelle de la phase La~3~ Ru~3~ O~11~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 805
_journal_page_last 810
_journal_paper_doi 10.1016/0025-5408(78)90043-0
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'LA3 RU3 O11'
_chemical_formula_sum 'La3 O11 Ru3'
_chemical_name_systematic 'LANTHANUM RUTHENIUM OXIDE (3/3/11)'
_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 9.466(2)
_cell_length_b 9.466(2)
_cell_length_c 9.466(2)
_cell_volume 848.2
_exptl_crystal_density_meas 6.97(5)
_refine_ls_R_factor_all 0.022
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_database_code 1004063
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
La1 La3+ 4 b 0. 0. 0. 1. 0 d
La2 La3+ 8 e 0.38707(2) 0.38707(2) 0.38707(2) 1. 0 d
Ru1 Ru4+ 12 g 0.40831(5) 0.75 0.25 1. 0 d
O1 O2- 12 f 0.61933(49) 0.25 0.25 1. 0 d
O2 O2- 8 e 0.14430(33) 0.14430(33) 0.14430(33) 1. 0 d
O3 O2- 24 h 0.58466(32) 0.25383(34) 0.53985(32) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ru4+ 4.333
O2- -2.000
|
1004064.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 15:02:44 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004064
loop_
_publ_author_name
'Conflant, P.'
'Boivin, J. C.'
'Thomas, D.'
_publ_section_title
;
Etude de la serie isostructurale M(II)Bi~2~O~4~: PbBi~2~O~4~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 249
_journal_page_last 255
_journal_volume 14
_journal_year 1977
_chemical_formula_structural 'Pd Bi2 O4'
_chemical_formula_sum 'Bi2 O4 Pd'
_chemical_name_systematic 'Palladium dibismuth oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.622(4)
_cell_length_b 8.622(4)
_cell_length_c 5.907(3)
_cell_volume 439.1
_exptl_crystal_density_meas 8.7
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1004064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f -0.07935(8) 0.07935(8) 0.25 1. 0 d
Pd1 Pd2+ 4 c 0.25 0.25 0.0819(5) 1. 0 d
O1 O2- 16 g 0.458(2) 0.140(2) 0.089(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pd2+ 2.000
O2- -2.000
|
1004065.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004065
loop_
_publ_author_name
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
'Rubbens, A'
'Wallart, F'
_publ_section_title
;
X-ray, Raman, infrared, and nuclear magnetic resonance studies of the
crystal structure of ammonium tetrachloroaluminate, N H~4~ Al Cl~4~
;
_journal_coden_ASTM CJCHAG
_journal_name_full 'Canadian Journal of Chemistry'
_journal_page_first 764
_journal_page_last 771
_journal_paper_doi 10.1139/v78-127
_journal_volume 56
_journal_year 1978
_chemical_formula_structural 'N H4 AL CL4'
_chemical_formula_sum 'Al Cl4 H4 N'
_chemical_name_systematic 'AMMONIUM TETRACHLOROALUMINATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.022(6)
_cell_length_b 7.072(3)
_cell_length_c 9.257(5)
_cell_volume 721.6
_exptl_crystal_density_meas 1.68
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'H4 Al Cl4 N'
_cod_database_code 1004065
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
Al1 Al3+ 4 c 0.56652(13) 0.25 0.68838(14) 1. 0 d
Cl1 Cl1- 4 c 0.71891(18) 0.25 0.54944(19) 1. 0 d
Cl2 Cl1- 4 c 0.40057(21) 0.25 0.57645(28) 1. 0 d
Cl3 Cl1- 8 d 0.57686(10) 0.00746(14) 0.82357(12) 1. 0 d
N1 N3- 4 c 0.68464(50) 0.25 0.17485(66) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
N3- -3.000
|
1004066.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004066
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
Preparation et etude structurale d'un nouveau compose contenant le
cluster M~12~ O~36~ * La~3~ Ir~3~ O~11~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first P57
_journal_page_last P63
_journal_paper_doi 10.1016/0022-5088(79)90255-8
_journal_volume 63
_journal_year 1979
_chemical_formula_structural 'LA3 IR3 O11'
_chemical_formula_sum 'Ir3 La3 O11'
_chemical_name_systematic 'LANTHANUM IRIDIUM OXIDE (3/3/11)'
_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 9.499(4)
_cell_length_b 9.499(4)
_cell_length_c 9.499(4)
_cell_volume 857.1
_exptl_crystal_density_meas 8.9
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_database_code 1004066
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
La1 La3+ 4 b 0. 0. 0. 1. 0 d
La2 La3+ 8 e 0.38625(7) 0.38625(7) 0.38625(7) 1. 0 d
Ir1 Ir4+ 12 g 0.40690(6) 0.75 0.25 1. 0 d
O1 O2- 12 f 0.6143(12) 0.25 0.25 1. 0 d
O2 O2- 8 e 0.1473(9) 0.1473(9) 0.1473(9) 1. 0 d
O3 O2- 24 h 0.5855(8) 0.2515(11) 0.5417(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ir4+ 4.330
O2- -2.000
|
1004067.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004067
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
Crystal structure of Nd Os O~4~ a new Ba Zn F~4~ -type compound
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 1627
_journal_page_last 1630
_journal_paper_doi 10.1016/0022-1902(80)80327-7
_journal_volume 42
_journal_year 1980
_chemical_formula_structural 'ND OS O4'
_chemical_formula_sum 'Nd O4 Os'
_chemical_name_systematic 'NEODYMIUM TETRAOXOOSMATE(V)'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.859
_cell_length_b 7.55
_cell_length_c 5.487
_cell_volume 615.6
_refine_ls_R_factor_all 0.047
_cod_database_code 1004067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 a 0.4037(1) 0.1213(3) 0.2456(5) 1. 0 d
Nd2 Nd3+ 4 a 0.4368(1) 0.6230(3) 0.1892(4) 1. 0 d
Os1 Os5+ 4 a 0.6658(1) 0.1206(2) 0.25 1. 0 d
Os2 Os5+ 4 a 0.6681(1) 0.6205(2) 0.2547(4) 1. 0 d
O1 O2- 4 a 0.6006(19) 0.1642(42) -0.0340(63) 1. 0 d
O2 O2- 4 a 0.9427(18) 0.1544(42) -0.0358(60) 1. 0 d
O3 O2- 4 a 0.5847(18) 0.6040(44) -0.0195(58) 1. 0 d
O4 O2- 4 a 0.9510(17) 0.5989(43) -0.0555(53) 1. 0 d
O5 O2- 4 a 0.7786(20) 0.1706(38) 0.0840(52) 1. 0 d
O6 O2- 4 a 0.7704(17) 0.5762(34) 0.0662(48) 1. 0 d
O7 O2- 4 a 0.1607(15) 0.1212(40) 0.3441(49) 1. 0 d
O8 O2- 4 a 0.6722(17) 0.8756(46) 0.1724(58) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Os5+ 5.000
O2- -2.000
|
1004068.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004068
loop_
_publ_author_name
'Abraham, F'
'Trehoux, J'
'Thomas, D'
_publ_section_title
;
Caracterisation et structure d'un nouvel oxyde de neodyme et d'osmium
derive du type K Sb O~3~-cubique: Nd~4~ Os~6~ O~19~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first P23
_journal_page_last P30
_journal_paper_doi 10.1016/0022-5088(81)90182-X
_journal_volume 77
_journal_year 1981
_chemical_formula_structural 'ND4 OS6 O19'
_chemical_formula_sum 'Nd4 O19 Os6'
_chemical_name_systematic 'Neodymium osmium oxide (4/6/19)'
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.957(3)
_cell_length_b 8.957(3)
_cell_length_c 8.957(3)
_cell_volume 718.6
_refine_ls_R_factor_all 0.027
_cod_database_code 1004068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
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-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+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-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 8 c 0.15737(7) 0.15737 0.15737 1. 0 d
Os1 Os4+ 12 e 0.36153(5) 0.5 0. 1. 0 d
O1 O2- 12 d 0.3228 0. 0. 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
O3 O2- 24 f 0.3408(10) 0.28379(91) 0.97853(89) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Os4+ 4.330
O2- -2.000
|
1004069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004069
loop_
_publ_author_name
'Wallart, F'
'Lorriaux-Rubbens, A'
'Mairesse, G'
'Barbier, P'
'Wignacourt, J P'
_publ_section_title
;
Etude structurale du tetrachloroaluminate de sodium. Comparaison des
spectres de diffusion raman de la famille des M Al Cl~4~ (M=Li, Na, K,
Rb, Cs, No, Nh~4~,) a l'etat solide
;
_journal_coden_ASTM JRSPAF
_journal_name_full 'Journal of Raman Spectroscopy'
_journal_page_first 55
_journal_page_last 61
_journal_paper_doi 10.1002/jrs.1250090113
_journal_volume 9
_journal_year 1980
_chemical_formula_structural 'NA AL CL4'
_chemical_formula_sum 'Al Cl4 Na'
_chemical_name_systematic 'SODIUM TETRACHLOROALUMINATE'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.322(3)
_cell_length_b 9.886(3)
_cell_length_c 6.167(2)
_cell_volume 629.3
_refine_ls_R_factor_all 0.025
_cod_database_code 1004069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 a 0.03774(6) 0.48571(6) 0.20707(9) 1. 0 d
Cl1 Cl1- 4 a 0.03214(6) 0.49126(6) 0.55281(8) 1. 0 d
Cl2 Cl1- 4 a 0.14848(5) 0.31450(5) 0.10957(9) 1. 0 d
Cl3 Cl1- 4 a -0.15367(5) 0.47743(6) 0.07458(9) 1. 0 d
Cl4 Cl1- 4 a 0.12274(5) 0.66497(5) 0.07337(9) 1. 0 d
Na1 Na1+ 4 a 0.12534(15) 0.21353(12) 0.68878(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
Na1+ 1.000
|
1004070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004070
loop_
_publ_author_name
'Wignacourt, J P'
'Lorriaux-Rubbens, A'
'Barbier, P'
'Mairesse, G'
'Wallart, F'
_publ_section_title
;
Structural stdudy of K~2~ In Cl~5~, H~2~ O by X-Ray, Raman and IR
spectroscopies
;
_journal_coden_ASTM SAMCAS
_journal_name_full
;
Spectrochimica Acta A, Molecular Spectroscopy
;
_journal_page_first 403
_journal_page_last 411
_journal_paper_doi 10.1016/0584-8539(80)80153-X
_journal_volume 36
_journal_year 1980
_chemical_formula_structural '(K2 IN CL5) (H2 O)'
_chemical_formula_sum 'Cl5 H2 In K2 O'
_chemical_name_systematic 'DIPOTASSIUM PENTACHLOROAQUAINDATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.905(8)
_cell_length_b 9.952(5)
_cell_length_c 7.185(5)
_cell_volume 994.3
_exptl_crystal_density_meas 2.53
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H2 Cl5 In K2 O'
_cod_database_code 1004070
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
In1 In3+ 4 c 0.11306(2) 0.25 0.81263(4) 1. 0 d
Cl1 Cl1- 4 c 0.21723(11) 0.25 1.09030(17) 1. 0 d
Cl2 Cl1- 4 c 0.25492(12) 0.25 0.60549(16) 1. 0 d
Cl3 Cl1- 4 c 0.00208(10) 0.25 0.54144(20) 1. 0 d
Cl4 Cl1- 8 d 0.10524(9) 0.0006(1) 0.81628(16) 1. 0 d
O1 O2- 4 c -0.01175(29) 0.25 1.00307(62) 1. 0 d
K1 K1+ 8 d 0.35278(7) 0.00030(12) 0.85741(14) 1. 0 d
H1 H1+ 8 d -0.046(3) 0.184(4) 1.037(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Cl1- -1.000
O2- -2.000
K1+ 1.000
H1+ 1.000
|
1004071.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004071
loop_
_publ_author_name
'Boivin, J C'
'Thomas, D J'
_publ_section_title
;
Structural investigations on bismuth-based oxides
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 457
_journal_page_last 462
_journal_volume 3
_journal_year 1981
_chemical_formula_structural 'BI1.72 SR0.53 O3'
_chemical_formula_sum 'Bi1.72 O3 Sr0.53'
_chemical_name_systematic 'BISMUTH STRONTIUM OXIDE (1.7/0.5/3)'
_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 4
_cell_length_a 3.971(1)
_cell_length_b 3.971(1)
_cell_length_c 28.41(1)
_cell_volume 388.0
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi1.72 O3 Sr.53'
_cod_database_code 1004071
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
Sr1 Sr2+ 3 a 0. 0. 0. 0.706 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.295 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2240(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2946(5) 1. 0 d
O2 O2- 6 c 0. 0. 0.0991(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004072
loop_
_publ_author_name
'Wignacourt, J P'
'Mairesse, G'
'Abraham, F'
_publ_section_title
;
Potassium Tetrabromoindate(III), K (In Br~4~)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2006
_journal_page_last 2007
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'K (In Br4)'
_chemical_formula_sum 'Br4 In K'
_chemical_name_systematic 'Potassium tetrabromoindate'
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2a 2bc'
_symmetry_space_group_name_H-M 'P n n a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.891(12)
_cell_length_b 10.390(5)
_cell_length_c 10.390(5)
_cell_volume 851.9
_exptl_crystal_density_meas 3.63
_refine_ls_R_factor_all 0.052
_cod_database_code 1004072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,z
x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,y,-z
-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
In1 In3+ 4 e 0.25 0. 0.1808(1) 1. 0 d
Br1 Br1- 8 e 0.3428(2) 0.1875(2) 0.0486(2) 1. 0 d
Br2 Br1- 8 e -0.0018(2) 0.0544(1) 0.3197(2) 1. 0 d
K1 K1+ 4 d 0.6792(6) 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Br1- -1.000
K1+ 1.000
|
1004073.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004073
loop_
_publ_author_name
'Graia, T'
'Conflant, P'
'Nowogrocki, G'
'Boivin, J C'
'Thomas, D'
_publ_section_title
;
Stability range and crystal structure of the oxygen-deficient b.c.c.
solid solution Bi(~1-x~) Cd~x~ O(~1.5-x/2~) (0.11<x<.25)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 160
_journal_page_last 165
_journal_paper_doi 10.1016/0022-4596(86)90166-0
_journal_volume 63
_journal_year 1986
_chemical_formula_structural '(Bi.79 Cd.21) O1.395'
_chemical_formula_sum 'Bi0.79 Cd0.21 O1.395'
_chemical_name_systematic 'Bismuth cadmium oxide (.79/.21/1.395)'
_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 2
_cell_length_a 4.281(1)
_cell_length_b 4.281(1)
_cell_length_c 4.281(1)
_cell_volume 78.5
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'Bi.79 Cd.21 O1.395'
_cod_database_code 1004073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 a 0. 0. 0. 0.79 0 d
Cd1 Cd2+ 2 a 0. 0. 0. 0.21 0 d
O1 O2- 12 d 0.5 0.25 0. 0.23 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cd2+ 2.000
O2- -2.000
|
1004074.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004074
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie X a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.005(1)
_cell_length_b 4.005(1)
_cell_length_c 28.54(1)
_cell_volume 396.5
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004074
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22241(6) 0.422 0 d
O1 O2- 6 c 0. 0. 0.294(2) 0.3555 0 d
O2 O2- 6 c 0. 0. 0.106(4) 0.3555 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004075.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004075
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie x a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.023(1)
_cell_length_b 4.023(1)
_cell_length_c 28.66(1)
_cell_volume 401.7
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004075
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22254(6) 0.422 0 d
O1 O2- 6 c 0. 0. 0.293(2) 0.3555 0 d
O2 O2- 6 c 0. 0. 0.105(4) 0.3555 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004076.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004076
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie x a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.025(1)
_cell_length_b 4.025(1)
_cell_length_c 28.71(1)
_cell_volume 402.8
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004076
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22256(7) 0.422 0 d
O1 O2- 6 c 0. 0. 0.294(2) 0.3555 0 d
O2 O2- 6 c 0. 0. 0.105(6) 0.3555 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004077.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004077
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie x a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.032(1)
_cell_length_b 4.032(1)
_cell_length_c 28.76(1)
_cell_volume 404.9
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004077
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22259(9) 0.422 0 d
O1 O2- 6 c 0. 0. 0.293(2) 0.3555 0 d
O2 O2- 6 c 0. 0. 0.101(10) 0.3555 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004078.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004078
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie x a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.054(1)
_cell_length_b 4.054(1)
_cell_length_c 28.88(1)
_cell_volume 411.1
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004078
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22318(12) 0.422 0 d
O1 O2- 6 c 0. 0. 0.296(3) 0.3555 0 d
O2 O2- 6 c 0. 0. 0.105(15) 0.3555 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004079.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004079
loop_
_publ_author_name
'Conflant, P'
'Boivin, J C'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Etude structurale par diffractometrie x a haute temperature du
conducteur anionique Bi~.844~ Ba~.156~ O~1.422~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 925
_journal_page_last 928
_journal_volume 9
_journal_year 1983
_chemical_formula_structural 'Bi.844 Ba.156 O1.422'
_chemical_formula_sum 'Ba0.156 Bi0.844 O1.422'
_chemical_name_systematic 'Bismuth barium oxide (.844/.156/1.422)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.057(1)
_cell_length_b 4.057(1)
_cell_length_c 28.90(1)
_cell_volume 411.9
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.156 Bi.844 O1.422'
_cod_database_code 1004079
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. 0.156 0 d
Bi1 Bi3+ 6 c 0. 0. 0.22311(11) 0.422 0 d
O1 O2- 6 c 0. 0. 0.297(3) 0.711 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004080.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004080
loop_
_publ_author_name
'Djafri, F'
'Canonne, J'
'Abraham, F'
'Thomas, D'
_publ_section_title
;
Insertion de lithium dans la phase de structure Hollandite: K~x~ Ru~8~
O~16~ (x=1.5)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 323
_journal_page_last 329
_journal_paper_doi 10.1016/0022-5088(85)90063-3
_journal_volume 109
_journal_year 1985
_chemical_formula_structural 'K2 Ru8 O16'
_chemical_formula_sum 'K2 O16 Ru8'
_chemical_name_systematic 'Potassium Ruthenium oxide (2/8/16)'
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.866(4)
_cell_length_b 9.866(4)
_cell_length_c 3.131(2)
_cell_volume 304.8
_refine_ls_R_factor_all 0.026
_cod_database_code 1004080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 b 0. 0. 0.5 1. 0 d
Ru1 Ru4+ 8 h 0.35023(3) 0.16757(3) 0. 1. 0 d
O1 O2- 8 h 0.149070(35) 0.19834(35) 0. 1. 0 d
O2 O2- 8 h 0.54518(33) 0.15802(35) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ru4+ 3.750
O2- -2.000
|
1004081.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004081
loop_
_publ_author_name
'Debreuille-Gresse, M F'
'Abraham, F'
_publ_section_title
;
Crystal structure and electrical properties of K~3~ Bi~2~ (V O~4~)~3~,
a new potassium bismuth vanadate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 466
_journal_page_last 471
_journal_paper_doi 10.1016/0022-4596(87)90256-8
_journal_volume 71
_journal_year 1987
_chemical_formula_structural 'K3 Bi2 (V O4)3'
_chemical_formula_sum 'Bi2 K3 O12 V3'
_chemical_name_systematic 'Tripotassium dibismuth vanadate'
_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 112.80(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.957(4)
_cell_length_b 13.858(4)
_cell_length_c 7.095(2)
_cell_volume 1265.1
_refine_ls_R_factor_all 0.05
_cod_database_code 1004081
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
Bi1 Bi3+ 8 f 0.23314(4) 0.14628(4) 0.15221(8) 1. 0 d
V1 V5+ 8 f 0.7417(2) 0.3878(2) 0.1394(4) 1. 0 d
V2 V5+ 4 e 0. 0.7610(3) 0.25 1. 0 d
K1 K1+ 4 e 0. 0.2763(4) 0.25 1. 0 d
K2 K1+ 4 e 0. 0.0209(4) 0.25 1. 0 d
K3 K1+ 4 b 0. 0.5 0. 1. 0 d
O1 O2- 8 f 0.4290(9) 0.3373(8) 0.0459(17) 1. 0 d
O2 O2- 8 f 0.8252(9) 0.1662(8) 0.0991(17) 1. 0 d
O3 O2- 8 f 0.8516(10) 0.4372(9) 0.1427(19) 1. 0 d
O4 O2- 8 f 0.5737(10) 0.1878(10) 0.1696(20) 1. 0 d
O5 O2- 8 f 0.6661(10) 0.4769(10) 0.1658(19) 1. 0 d
O6 O2- 8 f 0.2310(9) 0.3059(8) 0.1504(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V5+ 5.000
K1+ 1.000
O2- -2.000
|
1004082.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004082
loop_
_publ_author_name
'Benachenhou, F'
'Mairesse, G'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Structural studies of Cs-K-Bi mixed chlorides relation to the crystal
structures of A~2~ B M X~6~, A~3~ M X~6~ and A~2~ M X~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 26
_journal_paper_doi 10.1016/0022-4596(86)90085-X
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'Cs3 Bi Cl6'
_chemical_formula_sum 'Bi Cl6 Cs3'
_chemical_name_systematic 'Tricaesium bismuth hexachloride'
_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 99.70(11)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 27.017(17)
_cell_length_b 8.252(8)
_cell_length_c 13.121(10)
_cell_volume 2883.4
_refine_ls_R_factor_all 0.069
_cod_database_code 1004082
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_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
Bi1 0.029(3) -0.003(1) 0.007(2) 0.026(1) 0.002(1) 0.023(1)
Bi2 0.025(3) 0. 0.007(2) 0.026(1) 0. 0.020(1)
Cs1 0.057(3) 0.015(1) 0.019(2) 0.082(2) 0.024(2) 0.053(2)
Cs2 0.036(3) -0.001(1) 0.012(2) 0.038(1) -0.003(1) 0.052(2)
Cs3 0.039(3) 0.003(1) 0.005(2) 0.033(1) -0.003(1) 0.041(2)
Cl1 0.043(3) -0.002(4) 0.010(3) 0.040(5) -0.004(4) 0.035(5)
Cl2 0.072(7) -0.029(6) 0.023(5) 0.054(6) -0.003(5) 0.040(6)
Cl3 0.065(7) 0.026(6) 0.009(5) 0.056(6) 0.012(5) 0.046(6)
Cl4 0.051(7) 0.009(4) 0.016(5) 0.046(6) -0.006(5) 0.047(6)
Cl5 0.051(7) 0.003(6) 0.003(3) 0.090(8) -0.002(5) 0.027(5)
Cl6 0.039(7) 0.001(4) 0.016(5) 0.047(6) 0.017(5) 0.058(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
Bi1 Bi3+ 4 d 0.25 0.25 0.5 1. 0 d
Bi2 Bi3+ 4 e 0. 0.7835(2) 0.25 1. 0 d
Cs1 Cs1+ 8 f 0.0496(1) 0.7444(4) 0.9317(2) 1. 0 d
Cs2 Cs1+ 8 f 0.1614(1) 0.8133(3) 0.2982(2) 1. 0 d
Cs3 Cs1+ 8 f 0.3462(1) 0.1863(3) 0.8546(2) 1. 0 d
Cl1 Cl1- 8 f 0.2492(3) 0.3890(11) 0.6871(7) 1. 0 d
Cl2 Cl1- 8 f 0.3235(2) 0.4548(13) 0.4639(8) 1. 0 d
Cl3 Cl1- 8 f 0.3269(4) 0.0549(14) 0.5813(8) 1. 0 d
Cl4 Cl1- 8 f 0.0572(4) 0.5536(12) 0.1815(8) 1. 0 d
Cl5 Cl1- 8 f -0.0583(4) 0.7739(16) 0.0641(7) 1. 0 d
Cl6 Cl1- 8 f 0.0576(4) 0.0263(12) 0.1928(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cs1+ 1.000
Cl1- -1.000
|
1004083.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004083
loop_
_publ_author_name
'Benachenhou, F'
'Mairesse, G'
'Nowogrocki, G'
'Thomas, D'
_publ_section_title
;
Structural studies of Cs-K-Bi mixed chlorides relation to the crystal
structures of A~2~ B M X~6~, A~3~ M X~6~ and A~2~ M X~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 26
_journal_paper_doi 10.1016/0022-4596(86)90085-X
_journal_volume 65
_journal_year 1986
_chemical_formula_structural 'Cs K2 Bi Cl6'
_chemical_formula_sum 'Bi Cl6 Cs K2'
_chemical_name_systematic 'Caesium dipotassium bismuth hexachloride'
_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 99.24(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.653(13)
_cell_length_b 7.799(5)
_cell_length_c 12.874(9)
_cell_volume 2542.3
_refine_ls_R_factor_all 0.044
_cod_database_code 1004083
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_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
Bi1 0.026(1) -0.002(1) 0.006(1) 0.029(1) 0.005(1) 0.029(1)
Bi2 0.026(1) 0. 0.008(1) 0.022(1) 0. 0.022(1)
Cs1 0.042(1) 0.005(1) 0.008(1) 0.052(1) 0.011(1) 0.043(1)
K1 0.039(3) 0.005(1) 0.008(2) 0.036(2) 0.004(2) 0.072(2)
K2 0.045(3) 0.011(1) 0.018(2) 0.035(2) -0.003(1) 0.063(2)
Cl1 0.062(3) -0.009(1) 0.015(2) 0.047(2) -0.007(2) 0.034(2)
Cl2 0.052(3) -0.006(2) 0.010(3) 0.063(3) 0.025(2) 0.075(3)
Cl3 0.058(3) 0.005(2) 0.008(3) 0.062(3) 0.035(3) 0.087(4)
Cl4 0.055(3) 0.005(1) 0.008(1) 0.046(2) -0.008(2) 0.043(2)
Cl5 0.042(3) 0.001(1) 0.002(1) 0.061(3) -0.001(2) 0.031(2)
Cl6 0.039(3) -0.011(1) 0.018(1) 0.036(3) 0.013(2) 0.056(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
Bi1 Bi3+ 4 d 0.25 0.25 0.5 1. 0 d
Bi2 Bi3+ 4 e 0. 0.7786(1) 0.25 1. 0 d
Cs1 Cs1+ 8 f 0.0512(1) 0.7363(1) 0.9307(1) 1. 0 d
K1 K1+ 8 f 0.1622(2) 0.8129(5) 0.3004(3) 1. 0 d
K2 K1+ 8 f 0.3432(2) 0.1906(5) 0.8756(3) 1. 0 d
Cl1 Cl1- 8 f 0.2503(2) 0.3906(6) 0.6939(6) 1. 0 d
Cl2 Cl1- 8 f 0.3275(2) 0.4665(7) 0.4708(4) 1. 0 d
Cl3 Cl1- 8 f 0.3267(2) 0.0274(7) 0.5771(5) 1. 0 d
Cl4 Cl1- 8 f 0.0643(2) 0.5405(6) 0.1845(3) 1. 0 d
Cl5 Cl1- 8 f -0.0589(2) 0.7653(6) 0.0600(3) 1. 0 d
Cl6 Cl1- 8 f 0.0642(2) 0.0310(5) 0.1991(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cs1+ 1.000
K1+ 1.000
Cl1- -1.000
|
1004084.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004084
loop_
_publ_author_name
'Bettahar, N'
'Conflant, P'
'Abraham, F'
'Thomas, D'
_publ_section_title
;
Pb~2~ Pt O~4~. A new platinum-lead oxide with edge-shared Pt O~6~
octahedral chains
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 85
_journal_page_last 90
_journal_paper_doi 10.1016/0022-4596(87)90342-2
_journal_volume 67
_journal_year 1987
_chemical_formula_structural 'Pb2 Pt O4'
_chemical_formula_sum 'O4 Pb2 Pt'
_chemical_name_systematic 'Dilead platinum oxide'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.115(4)
_cell_length_b 7.941(4)
_cell_length_c 6.306(4)
_cell_volume 456.4
_exptl_crystal_density_meas 9.79
_refine_ls_R_factor_all 0.049
_cod_database_code 1004084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 g 0.3273(1) 0.1093(1) 0. 1. 0 d
Pb2 Pb2+ 4 h 0.8435(1) 0.6399(1) 0.5 1. 0 d
Pt1 Pt4+ 4 e 0. 0. 0.2510(2) 1. 0 d
O1 O2- 8 i 0.169(2) 0.168(2) 0.247(3) 1. 0 d
O2 O2- 4 h -0.092(2) 0.129(3) 0.5 1. 0 d
O3 O2- 4 g -0.110(3) 0.110(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1004085.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004085
loop_
_publ_author_name
'Trehoux, J'
'Abraham, F'
'Thomas, D'
'Doremieuz-Morin, C'
'Arribart, H'
_publ_section_title
;
Neutron Diffraction and ^1^H Rigid Lattice Wide-Line NMR Studies of
Powder (K, Bi^III^, Bi^V^) Pyrochlores
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 80
_journal_page_last 91
_journal_paper_doi 10.1016/0022-4596(88)90057-6
_journal_volume 73
_journal_year 1988
_chemical_formula_analytical 'K1.17 Bi2.3 O5.87 (D2 O)1.11'
_chemical_formula_structural 'K1.17 Bi2.33 O6 (D2 O).5'
_chemical_formula_sum 'Bi2.33 D K1.17 O6.5'
_chemical_name_systematic
;
Potassium bismuth(III) bismuth(V) oxide dideuteriohydrate
(1.17/.51/1.79/5.87/1.11) - phase II
;
_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 10.9431
_cell_length_b 10.9431
_cell_length_c 10.9431
_cell_volume 1310.5
_refine_ls_R_factor_all 0.068
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D Bi2.33 K1.17 O6.5'
_cod_database_code 1004085
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
Bi1 Bi5+ 16 c 0. 0. 0. 0.105 0 d
Bi2 Bi5+ 16 c 0. 0. 0. 0.895 0 d
Bi3 Bi3+ 16 d 0.5 0.5 0.5 0.165 0 d
K1 K1+ 16 d 0.5 0.5 0.5 0.585 0 d
O1 O2- 48 f 0.3238(4) 0.125 0.125 1. 0 d
O2 O2- 32 e 0.450(3) 0.450(3) 0.450(3) 0.11(3) 0 d
O3 O2- 8 b 0.375 0.375 0.375 0.15(5) 0 d
D1 D1+ 96 g 0.410(3) 0.410(3) 0.519(4) 0.08(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi5+ 4.800
Bi3+ 3.000
K1+ 1.000
O2- -2.000
D1+ 1.000
|
1004086.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004086
loop_
_publ_author_name
'Follet Houttemane, C'
'Canonne, J'
'Boivin, J C'
'Champarnaud Mesjard, J C'
'Mercurio, D'
'Frit, B'
_publ_section_title
;
Electrical Properties and High Temperature Crystal Structure of the
Bismuth Lead Oxyfluoride: Bi Pb O~2~ F
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 458
_journal_page_last 464
_journal_volume 28
_journal_year 1988
_chemical_formula_structural 'Bi Pb O2 F'
_chemical_formula_sum 'Bi F O2 Pb'
_chemical_name_systematic 'Bismuth lead oxyfluoride'
_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 4.101(4)
_cell_length_b 4.101(4)
_cell_length_c 6.066(4)
_cell_volume 88.4
_refine_ls_R_factor_all 0.039
_cod_database_code 1004086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 d 0.3333 0.6667 0.2662(3) 0.5 0 d
Pb1 Pb2+ 2 d 0.3333 0.6667 0.2662(3) 0.5 0 d
O1 O2- 6 i 0.2605(50) 0.521(5) 0.6352(70) 0.333 0 d
F1 F1- 6 g 0.068(30) 0. 0. 0.117 0 d
F2 F1- 2 c 0. 0. 0.373(30) 0.15 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
O2- -2.000
F1- -1.000
|
1004087.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004087
loop_
_publ_author_name
'Mercurio, D'
'El Farissi, M'
'Champarnaud Mesjard, J C'
'Frit, B'
'Conflant, P'
'Roult, G'
_publ_section_title
;
Etude structurale par diffraction X sur monocristal et diffraction
neutronique sur poudre de l'oxyde mixte Bi~.7~ La~.3~ O~1.5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 133
_journal_page_last 143
_journal_paper_doi 10.1016/0022-4596(89)90040-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'Bi0.7 La0.3 O1.38'
_chemical_formula_sum 'Bi0.7 La0.3 O1.38'
_chemical_name_systematic 'Bismuth lanthanum oxide (0.7/0.3/1.38)'
_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 4.040(2)
_cell_length_b 4.040(2)
_cell_length_c 27.557(7)
_cell_volume 389.5
_exptl_crystal_density_meas 8.12(3)
_refine_ls_R_factor_all 0.042
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.7 La.3 O1.38'
_cod_database_code 1004087
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_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
La1 0.0081(20) 0.0041(10) 0. 0.0021(20) 0. 0.0267(24)
Bi1 0.0081(20) 0.0041(10) 0. 0.0021(20) 0. 0.0267(24)
Bi2 0.0241(13) 0.0121(6) 0. 0.0241(13) 0. 0.0101(12)
O1 0.0576(223) 0.0288(111) 0. 0.0576(223) 0. 0.0331(213)
O2 0.0590(292) 0.0295(146) 0. 0.0590(292) 0. 0.0321(268)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 3 a 0. 0. 0. 0.9 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.1 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2248(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2996(15) 1. 0 d
O2 O2- 6 c 0. 0. 0.0936(19) 0.8(1) 0 d
O3 O2- 6 c 0. 0. 0.4238(66) 0.27(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Bi3+ 2.657
O2- -2.000
|
1004088.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004088
loop_
_publ_author_name
'Mercurio, D'
'El Farissi, M'
'Champarnaud Mesjard, J C'
'Frit, B'
'Conflant, P'
'Roult, G'
_publ_section_title
;
Etude structurale par diffraction X sur monocristal et diffraction
neutronique sur poudre de l'oxyde mixte Bi~.7~ La~.3~ O~1.5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 133
_journal_page_last 143
_journal_paper_doi 10.1016/0022-4596(89)90040-6
_journal_volume 80
_journal_year 1989
_chemical_formula_structural 'Bi0.7 La0.3 O1.5'
_chemical_formula_sum 'Bi0.7 La0.3 O1.5'
_chemical_name_systematic 'Bismuth lanthanum oxide (0.7/0.3/1.5)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 9
_cell_length_a 4.040(2)
_cell_length_b 4.040(2)
_cell_length_c 27.557(7)
_cell_volume 389.5
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.7 La.3 O1.5'
_cod_database_code 1004088
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
La1 La3+ 3 a 0. 0. 0. 0.9 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.1 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2250(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.3011(1) 0.988(9) 0 d
O2 O2- 6 c 0. 0. 0.0935(1) 0.799(8) 0 d
O3 O2- 6 c 0. 0. 0.4361(5) 0.285(8) 0 d
O4 O2- 18 h 0.2113(5) 0.4226(10) 0.5027(14) 0.066(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Bi3+ 3.000
O2- -2.000
|
1004089.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004089
loop_
_publ_author_name
'Driouiche, A'
'Abraham, F'
'Touboul, M'
'Figlarz, M'
_publ_section_title
;
Synthesis and characterization of cubic pyrochlore-type rubidium and
caesium tungstates with a lacunar host lattice
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 901
_journal_page_last 908
_journal_paper_doi 10.1016/0025-5408(91)90170-Q
_journal_volume 26
_journal_year 1991
_chemical_formula_analytical 'Rb1.1 W1.65 O5.5'
_chemical_formula_structural 'Rb W1.6 O6'
_chemical_formula_sum 'O6 Rb W1.6'
_chemical_name_systematic 'Rubidium tungsten oxide (1/1.6/6) - III'
_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 10.176
_cell_length_b 10.176
_cell_length_c 10.176
_cell_volume 1053.7
_exptl_crystal_density_meas 6.15
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1004089
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
Rb1 Rb1+ 8 b 0.375 0.375 0.375 1. 0 d
W1 W6+ 16 c 0. 0. 0. 0.8 0 d
O1 O2- 48 f 0.315(2) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
W6+ 6.000
O2- -2.000
|
1004090.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004090
loop_
_publ_author_name
'Driouiche, A'
'Abraham, F'
'Touboul, M'
'Figlarz, M'
_publ_section_title
;
Synthesis and characterization of cubic pyrochlore-type rubidium and
caesium tungstates with a lacunar host lattice
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 901
_journal_page_last 908
_journal_paper_doi 10.1016/0025-5408(91)90170-Q
_journal_volume 26
_journal_year 1991
_chemical_formula_analytical 'Cs1.1 W1.65 O5.5'
_chemical_formula_structural 'Cs W1.6 O6'
_chemical_formula_sum 'Cs O6 W1.6'
_chemical_name_systematic 'Caesium tungsten oxide (1/1.6/6) - III'
_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 10.213
_cell_length_b 10.213
_cell_length_c 10.213
_cell_volume 1065.3
_exptl_crystal_density_meas 6.71
_refine_ls_R_factor_all 0.031
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1004090
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
Cs1 Cs1+ 8 b 0.375 0.375 0.375 1. 0 d
W1 W6+ 16 c 0. 0. 0. 0.8 0 d
O1 O2- 48 f 0.315(2) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
W6+ 6.000
O2- -2.000
|
1004091.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004091
loop_
_publ_author_name
'Mairesse, G'
'Drache, M'
'Nowogrocki, G'
'Abraham, F'
_publ_section_title
;
Order-disorder transition in Na~3~Bi(PO~4~)~2~
;
_journal_coden_ASTM PHTRDP
_journal_name_full 'Phase Transition'
_journal_page_first 91
_journal_page_last 105
_journal_paper_doi 10.1080/01411599008206903
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Na3 Bi (P O4)2'
_chemical_formula_sum 'Bi Na3 O8 P2'
_chemical_name_systematic 'Trisodium bismuth bis(phosphate) - $-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 110.64(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.86(1)
_cell_length_b 5.353(6)
_cell_length_c 13.96(3)
_cell_volume 1388.8
_refine_ls_R_factor_all 0.069
_cod_database_code 1004091
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Bi1 0.0078(2) -0.0008(1) 0.0024(1) 0.0095(2) -0.0008(1) 0.0072(2)
Bi2 0.0070(2) -0.0008(1) 0.0018(1) 0.0092(2) 0.0002(1) 0.0079(2)
P1 0.0054(10) .0000(7) 0.0011(8) 0.0061(9) 0.0001(7) 0.0073(10)
P2 0.0046(10) -0.0009(7) 0.0022(8) 0.0058(9) -0.0009(7) 0.0088(10)
P3 0.0066(10) -0.0010(8) 0.0017(8) 0.0055(8) -0.0001(7) 0.0076(10)
P4 0.0044(10) -0.0001(8) 0.0014(8) 0.0066(9) 0.0006(7) 0.0085(10)
Na1 0.012(2) 0.001(2) 0.005(2) 0.016(2) 0.001(1) 0.017(2)
Na2 0.013(2) -0.002(2) 0.006(2) 0.019(2) -0.001(2) 0.013(2)
Na3 0.013(2) 0.003(2) 0.008(2) 0.019(2) 0.003(2) 0.014(2)
Na4 0.012(2) -0.004(2) 0.004(2) 0.019(2) .000(2) 0.015(2)
Na5 0.011(2) 0.004(2) 0.003(2) 0.018(2) -0.001(2) 0.017(2)
Na6 0.014(2) -0.002(2) .000(2) 0.020(2) -0.004(2) 0.010(2)
O1 0.011(3) -0.004(3) 0.005(3) 0.024(4) 0.003(3) 0.018(4)
O2 0.013(3) 0.001(2) -0.003(3) 0.008(3) 0.001(2) 0.016(3)
O3 0.015(3) .000(3) 0.001(3) 0.015(3) -0.005(3) 0.015(3)
O4 0.005(3) 0.002(2) .000(3) 0.015(3) -0.002(2) 0.014(32)
O5 0.014(3) 0.002(2) 0.002(2) 0.006(3) 0.002(2) 0.013(3)
O6 0.013(3) .000(2) -0.003(3) 0.006(3) .000(2) 0.014(3)
O7 0.018(4) .000(3) 0.004(3) 0.012(3) 0.001(3) 0.014(4)
O8 0.007(3) 0.002(3) 0.007(3) 0.021(3) -0.001(3) 0.022(4)
O9 0.008(3) 0.001(3) -0.003(3) 0.019(3) -0.003(3) 0.018(4)
O10 0.013(3) 0.003(2) 0.004(2) 0.006(3) 0.002(2) 0.010(3)
O11 0.015(3) -0.002(2) 0.009(3) 0.007(3) -0.002(2) 0.020(3)
O12 0.017(4) -0.001(3) 0.007(3) 0.012(3) 0.003(3) 0.018(4)
O13 0.019(4) -0.004(3) 0.005(3) 0.016(3) 0.005(3) 0.014(3)
O14 0.006(3) 0.001(3) 0.005(3) 0.023(3) -0.004(3) 0.015(3)
O15 0.015(3) 0.002(2) 0.006(3) 0.007(3) 0.003(2) 0.022(4)
O16 0.007(3) -0.003(3) 0.001(3) 0.020(3) -0.007(3) 0.013(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
Bi1 Bi3+ 4 e 0.61841(2) 0.20700(5) 0.04345(3) 1. 0 d
Bi2 Bi3+ 4 e 0.12003(2) 0.19194(5) 0.07593(3) 1. 0 d
P1 P5+ 4 e 0.7082(1) 0.7775(4) 0.7126(2) 1. 0 d
P2 P5+ 4 e 0.0400(1) 0.7705(4) 0.6222(2) 1. 0 d
P3 P5+ 4 e 0.4617(1) 0.2352(4) 0.5826(2) 1. 0 d
P4 P5+ 4 e 0.2086(1) 0.7733(4) 0.4965(2) 1. 0 d
Na1 Na1+ 4 e 0.8010(2) 0.2073(7) 0.2464(3) 1. 0 d
Na2 Na1+ 4 e 0.5354(2) 0.7546(9) 0.1916(3) 1. 0 d
Na3 Na1+ 4 e 0.8631(2) 0.7452(9) 0.1691(3) 1. 0 d
Na4 Na1+ 4 e 0.9642(2) 0.2455(9) 0.1551(3) 1. 0 d
Na5 Na1+ 4 e 0.3023(2) 0.2531(9) 0.0524(3) 1. 0 d
Na6 Na1+ 4 e 0.3610(2) 0.7488(9) 0.1942(3) 1. 0 d
O1 O2- 4 e 0.6623(4) 0.6744(14) 0.7693(6) 1. 0 d
O2 O2- 4 e 0.6955(4) 0.0595(12) 0.6909(5) 1. 0 d
O3 O2- 4 e 0.6944(4) 0.6337(13) 0.6118(5) 1. 0 d
O4 O2- 4 e 0.7897(4) 0.7340(14) 0.7746(5) 1. 0 d
O5 O2- 4 e 0.0866(4) 0.5464(11) 0.6843(5) 1. 0 d
O6 O2- 4 e 0.0807(4) 0.0118(12) 0.6694(5) 1. 0 d
O7 O2- 4 e 0.0325(4) 0.7401(14) 0.5104(6) 1. 0 d
O8 O2- 4 e -0.0315(4) 0.7658(15) 0.6396(6) 1. 0 d
O9 O2- 4 e 0.5336(4) 0.2339(15) 0.6714(6) 1. 0 d
O10 O2- 4 e 0.4175(4) 0.4649(11) 0.5991(5) 1. 0 d
O11 O2- 4 e 0.4191(4) -0.0004(12) 0.5894(5) 1. 0 d
O12 O2- 4 e 0.4688(4) 0.2576(14) 0.4781(6) 1. 0 d
O13 O2- 4 e 0.1987(4) 0.6366(13) 0.5884(5) 1. 0 d
O14 O2- 4 e 0.2906(4) 0.7521(15) 0.5164(6) 1. 0 d
O15 O2- 4 e 0.1912(4) 0.0530(12) 0.4973(6) 1. 0 d
O16 O2- 4 e 0.1625(4) 0.6558(13) 0.3965(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1004092.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004092
loop_
_publ_author_name
'Mairesse, G'
'Drache, M'
'Nowogrocki, G'
'Abraham, F'
_publ_section_title
;
Order-disorder transition in Na~3~Bi(PO~4~)~2~
;
_journal_coden_ASTM PHTRDP
_journal_name_full 'Phase Transition'
_journal_page_first 91
_journal_page_last 105
_journal_paper_doi 10.1080/01411599008206903
_journal_volume 27
_journal_year 1990
_chemical_formula_structural 'Na3 Bi (P O4)2'
_chemical_formula_sum 'Bi Na3 O8 P2'
_chemical_name_systematic 'Trisodium bismuth bis(phosphate) - $-beta'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90.(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.71(3)
_cell_length_b 7.18(2)
_cell_length_c 5.429(7)
_cell_volume 729.3
_refine_ls_R_factor_all 0.055
_cod_database_code 1004092
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_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
Bi1 0.0412(4) 0.0018(3) 0. 0.0272(3) 0. 0.0687(6)
P1 0.022(2) -0.002(1) 0. 0.030(2) 0. 0.040(2)
P2 0.025(2) -0.001(1) 0. 0.028(2) 0. 0.030(2)
Na1 0.062(6) -0.006(4) 0. 0.053(5) 0. 0.081(7)
Na2 0.061(6) 0.019(4) 0. 0.044(5) 0. 0.107(9)
Na3 0.044(5) -0.001(4) 0. 0.084(7) 0. 0.078(7)
O1 0.061(6) 0.014(5) -0.011(5) 0.056(5) 0.001(4) 0.033(5)
O2 0.103(16) -0.002(8) 0. 0.042(8) 0. 0.077(13)
O3 0.041(8) -0.033(8) 0. 0.074(12) 0. 0.106(14)
O4 0.023(5) -0.004(26) 0. 0.047(7) 0. 0.08(1)
O5 0.067(14) -0.029(12) 0.028(13) 0.080(15) 0.001(13) 0.066(15)
O6 0.093(20) -0.008(14) -0.004(18) 0.079(18) 0.050(17) 0.092(22)
O7 0.047(11) 0.011(10) 0.008(9) 0.072(13) -0.034(11) 0.075(18)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.11815(4) 0.03270(9) 0.25 1. 0 d
P1 P5+ 4 c 0.2913(2) 0.2866(6) 0.25 1. 0 d
P2 P5+ 4 c 0.4621(2) 0.7070(5) 0.25 1. 0 d
Na1 Na1+ 4 c 0.4609(5) 0.1606(14) 0.25 1. 0 d
Na2 Na1+ 4 c 0.1365(6) 0.5266(13) 0.25 1. 0 d
Na3 Na1+ 4 c 0.2993(5) 0.8049(15) 0.25 1. 0 d
O1 O2- 8 d 0.4206(5) 0.7709(14) 0.0230(16) 1. 0 d
O2 O2- 4 c 0.4673(12) 0.4953(22) 0.25 1. 0 d
O3 O2- 4 c 0.5354(8) 0.7921(23) 0.25 1. 0 d
O4 O2- 4 c 0.2101(6) 0.2474(19) 0.25 1. 0 d
O5 O2- 8 d 0.3112(13) 0.3230(36) -0.0245(46) 0.5 0 d
O6 O2- 8 d 0.3036(16) 0.4564(37) 0.1044(62) 0.5 0 d
O7 O2- 8 d 0.3338(10) 0.130(3) 0.1619(40) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1004093.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004093.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004093
loop_
_publ_author_name
'Wignacourt, J P'
'Drache, M'
'Swinnea, J S'
'Steinfink, H'
'Lorriaux-Rubbens, A'
'Wallart, F'
_publ_section_title
;
Crystal structure and Raman Scattering Investigation of Anhydrous
(NH~4~)~2~(Mo~2~(S~2~)~6~)
;
_journal_coden_ASTM CJSPEM
_journal_issue 2
_journal_name_full 'Canadian Journal of Appl. Spectrosc.'
_journal_page_first 49
_journal_page_last 54
_journal_volume 37
_journal_year 1992
_chemical_formula_structural '(N H4)2 (Mo2 (S2)6)'
_chemical_formula_sum 'H8 Mo2 N2 S12'
_chemical_name_systematic 'Ammonium hexaperthiodimolybdate(V)'
_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 6
_cell_length_a 19.469(4)
_cell_length_b 12.530(4)
_cell_length_c 12.070(4)
_cell_volume 2944.4
_exptl_crystal_density_meas 2.1
_refine_ls_R_factor_all 0.058
_cod_database_code 1004093
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mo1 0.02013 0.002996 -0.000002 0.02276 0.002996 0.0195
Mo2 0.02199 0.002162 0.001978 0.01962 0.000328 0.01742
S1 0.02859 -0.001213 -0.002957 0.02431 0.004263 0.02129
S2 0.02234 0.006655 -0.006117 0.02331 0.005595 0.02931
S3 0.02364 0.003173 -0.001071 0.02851 -0.000313 0.02583
S4 0.02878 0.000493 0.003445 0.02643 -0.007455 0.02873
S5 0.03413 0.003045 0.005802 0.0365 -0.000427 0.02225
S6 0.04172 0.007273 0.009748 0.02939 0.000436 0.02783
S7 0.03544 0.005363 -0.003126 0.03175 0.007345 0.02855
S8 0.03607 0.005239 -0.004325 0.05162 -0.01367 0.0271
S9 0.0353 -0.000097 -0.004516 0.02641 0.001378 0.01728
S10 0.03116 0.009963 -0.006789 0.02952 -0.005487 0.02301
S11 0.0314 0.001608 0.00329 0.02922 0.003592 0.02691
S12 0.03236 0.001249 0.007424 0.03259 0.000162 0.02911
Mo3 0.01444 -0.001149 0. 0.02185 0. 0.01393
Mo4 0.01481 0.000535 0. 0.02808 0. 0.01592
S13 0.02312 -0.003421 -0.000048 0.02833 -0.00331 0.02661
S14 0.01973 0.002948 0.005179 0.02428 -0.002919 0.01724
S15 0.02986 0.006127 -0.004442 0.04566 -0.009314 0.02578
S16 0.02428 0.003745 0.008954 0.0445 0.004771 0.03173
S17 0.02537 0.003219 0.006377 0.03147 0.002883 0.02442
S18 0.02452 0.004394 -0.00723 0.03074 0.001363 0.01679
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 c 0.2474(2) 0.1872(2) 0.3078 1. 0 d
Mo2 Mo5+ 4 c 0.2443(1) 0.1876(3) 0.5421(2) 1. 0 d
S1 S1- 4 c 0.3007(3) 0.3199(6) 0.4201(7) 1. 0 d
S2 S1- 4 c 0.3464(4) 0.1727(7) 0.4342(9) 1. 0 d
S3 S1- 4 c 0.1454(3) 0.2005(6) 0.4275(7) 1. 0 d
S4 S1- 4 c 0.1912(4) 0.0550(7) 0.4181(8) 1. 0 d
S5 S1- 4 c 0.3345(4) 0.2032(7) 0.1645(7) 1. 0 d
S6 S1- 4 c 0.314(4) 0.0500(7) 0.2063(7) 1. 0 d
S7 S1- 4 c 0.1890(4) 0.3266(7) 0.2047(7) 1. 0 d
S8 S1- 4 c 0.1651(4) 0.1756(8) 0.1539(9) 1. 0 d
S9 S1- 4 c 0.3017(4) 0.2880(6) 0.6909(8) 1. 0 d
S10 S1- 4 c 0.2111(4) 0.3492(6) 0.6394(8) 1. 0 d
S11 S1- 4 c 0.2761(4) 0.0287(7) 0.6484(8) 1. 0 d
S12 S1- 4 c 0.1832(4) 0.0904(7) 0.6894(8) 1. 0 d
Mo3 Mo5+ 2 b 0. 0.5 0.3832(3) 1. 0 d
Mo4 Mo5+ 2 b 0. 0.5 0.1504(3) 1. 0 d
S13 S1- 4 c -0.0704(4) 0.3866(7) 0.2704(7) 1. 0 d
S14 S1- 4 c 0.0308(4) 0.3500(7) 0.2593(8) 1. 0 d
S15 S1- 4 c -0.0459(4) 0.3882(7) 0.0014(8) 1. 0 d
S16 S1- 4 c 0.1069(4) 0.4857(7) 0.0450(7) 1. 0 d
S17 S1- 4 c 0.0115(4) 0.3652(7) 0.5320(7) 1. 0 d
S18 S1- 4 c 0.1006(4) 0.4396(7) 0.4846(8) 1. 0 d
N1 N3- 4 c 0.2608(13) 0.1655(17) 0.9205(19) 1. 4 d
N2 N3- 2 b 0. 0.5 0.7607(17) 1. 4 d
N3 N3- 4 c 0.4571(12) 0.3719(18) 0.5800(21) 0.5 4 d
N4 N3- 4 c 0.5994(21) 0.2061(23) 0.1529(18) 0.5 4 d
N5 N3- 4 c 0.2807(15) 0.4130(18) 0.9854(19) 0.5 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
S1- -1.000
N3- -3.000
H1+ 1.000
|
1004094.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004094
loop_
_publ_author_name
'Wignacourt, J P'
'Drache, M'
'Conflant, P'
'Boivin, J C'
_publ_section_title
;
Nouvelles phases du systeme Bi~2~O~3~-BiPO~4~ . II.Structure et
proprietes electriques d'une solution solide de type sillenite
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 1939
_journal_page_last 1949
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'Bi9.872 Bi1.223 P0.853 O20'
_chemical_formula_sum 'Bi11.095 O20 P0.853'
_chemical_name_systematic
;
Bismuth(III) bismuth(V) phosphorus oxide (9.9/1.2/.9/20)
;
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.169(1)
_cell_length_b 10.169(2)
_cell_length_c 10.169(2)
_cell_volume 1051.6
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'Bi11.095 O20 P.853'
_cod_database_code 1004094
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
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-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+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-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 24 f 0.8233(5) 0.6793(4) 0.9797(4) 0.8227 0 d
Bi2 Bi5+ 24 f 0.8233(5) 0.6793(4) 0.9797(4) 0.1019 0 d
P1 P5+ 2 a 0. 0. 0. 0.853 0 d
O1 O2- 24 f 0.869(4) 0.757(4) 0.510(7) 1. 0 d
O2 O2- 8 c 0.799(5) 0.799(5) 0.799(5) 1. 0 d
O3 O2- 8 c 0.093(6) 0.093(6) 0.093(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Bi5+ 5.000
P5+ 5.000
O2- -2.000
|
1004095.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004095
loop_
_publ_author_name
'Lornaux-Rubbens, A'
'Wignacourt, J P'
'Drache, M'
'Wallart, F'
_publ_section_title
;
Investigations structurales des composes K~3-x~(InX~6-
x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison
des distances indium-ligand (X=Cl,Br)
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2041
_journal_page_last 2055
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'K3 (In Br6) (H2 O)1.5'
_chemical_formula_sum 'Br6 H3 In K3 O1.5'
_chemical_name_systematic 'Potassium hexabromoindate sesquihydrate'
_space_group_IT_number 107
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 107
_symmetry_space_group_name_Hall 'I 4 -2'
_symmetry_space_group_name_H-M 'I 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 14
_cell_length_a 16.563(7)
_cell_length_b 16.563(7)
_cell_length_c 18.563(6)
_cell_volume 5092.4
_exptl_crystal_density_meas 3.34
_refine_ls_R_factor_all 0.075
_cod_original_formula_sum 'H3 Br6 In K3 O1.5'
_cod_database_code 1004095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
y,x,z
-y,-x,z
y,-x,z
-y,x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
In1 In3+ 8 c 0.2440(1) 0.2440(1) 0.0058(5) 1. 0 d
Br1 Br1- 16 e 0.3582(2) 0.1313(2) 0.0069(5) 1. 0 d
Br2 Br1- 8 c 0.1483(2) 0.1483(2) 0.0891(6) 1. 0 d
Br3 Br1- 8 c 0.3075(5) 0.3075(5) 0.1210(6) 1. 0 d
Br4 Br1- 8 c 0.3369(2) 0.3369(2) -0.0778(6) 1. 0 d
Br5 Br1- 8 c 0.1820(3) 0.1820(3) 0.8880(6) 1. 0 d
In2 In3+ 4 b 0. 0.5 0.257 1. 0 d
Br6 Br1- 4 b 0. 0.5 0.1207(7) 1. 0 d
Br7 Br1- 4 b 0. 0.5 0.3933(7) 1. 0 d
Br8 Br1- 16 e 0.1154(2) 0.6163(2) 0.2572(6) 1. 0 d
In3 In3+ 2 a 0. 0. 0.2776(5) 1. 0 d
Br9 Br1- 2 a 0. 0. 0.4096(6) 1. 0 d
Br10 Br1- 8 d 0. 0.1606(2) 0.2620(6) 1. 0 d
K1 K1+ 8 c 0.2087(4) 0.2087(4) 0.2576(9) 1. 0 d
K2 K1+ 8 d 0. 0.2908(9) 0.1269(9) 1. 0 d
K3 K1+ 8 d 0. 0.2968(8) 0.3964(9) 1. 0 d
K4 K1+ 8 d 0.5 0.2139(11) 0.1277(11) 1. 0 d
K5 K1+ 8 d 0.5 0.2181(11) 0.3809(10) 1. 0 d
K6 K1+ 2 a 0.5 0.5 0.1353(39) 0.5 0 d
K7 K1+ 2 a 0.5 0.5 0.3730(45) 0.5 0 d
Br11 Br1- 8 d 0.5 0.3662(13) 0.2496(16) 0.25 0 d
O1 O2- 2 a 0. 0. 0.152(4) 1. 2 d
O2 O2- 8 d 0.5 0.328(3) 0.034(3) 1. 2 d
O3 O2- 8 d 0.5 0.313(2) 0.254(3) 0.75 2 d
O4 O2- 8 d 0.5 0.368(4) 0.457(4) 0.625 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Br1- -1.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1004096.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004096
loop_
_publ_author_name
'Lornaux-Rubbens, A'
'Wignacourt, J P'
'Drache, M'
'Wallart, F'
_publ_section_title
;
Investigations structurales des composes K~3-x~(InX~6-
x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison
des distances indium-ligand (X=Cl,Br)
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2041
_journal_page_last 2055
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'K2 (In Br5) (H2 O)'
_chemical_formula_sum 'Br5 H2 In K2 O'
_chemical_name_systematic 'Potassium pentabromoindate hydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.509(6)
_cell_length_b 10.369(7)
_cell_length_c 7.590(3)
_cell_volume 1141.9
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'H2 Br5 In K2 O'
_cod_database_code 1004096
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
In1 In3+ 4 c 0.1136(1) 0.25 0.8087(2) 1. 0 d
Br1 Br1- 4 c 0.2153(1) 0.25 0.0935(2) 1. 0 d
Br2 Br1- 4 c 0.2593(1) 0.25 0.6050(2) 1. 0 d
Br3 Br1- 4 c 0.0014(1) 0.25 0.5337(3) 1. 0 d
Br4 Br1- 8 d 0.1033(1) -0.0035(1) 0.8127(2) 1. 0 d
O1 O2- 4 c -0.0104(9) 0.25 0.9881(20) 1. 2 d
K1 K1+ 8 d 0.3523(3) 0.0010(4) 0.8626(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Br1- -1.000
O2- -2.000
K1+ 1.000
|
1004097.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004097
loop_
_publ_author_name
'Vannier, R N'
'Mairesse, G'
'Nowogrocki, G'
'Abraham, F'
'Boivin, J C'
_publ_section_title
;
Electrical and structural investigations on a new bismuth lead vanadium
oxide solid electrolyte
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 713
_journal_page_last 722
_journal_volume 53
_journal_year 1992
_chemical_formula_structural 'Bi1.9 Pb0.2 V0.9 O5.3'
_chemical_formula_sum 'Bi1.9 O5.3 Pb0.2 V0.9'
_chemical_name_systematic
;
Bismuth lead vanadium oxide (1.9/0.2/0.9/5.3)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.965(3)
_cell_length_b 3.965(3)
_cell_length_c 15.46(1)
_cell_volume 243.1
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Bi1.9 O5.3 Pb.2 V.9'
_cod_database_code 1004097
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+ 16 m 0.037(1) 0.037(1) 0.1634(2) 0.1188 0 d
Pb1 Pb2+ 16 m 0.037(1) 0.037(1) 0.1634(2) 0.0063 0 d
Bi2 Bi3+ 4 e 0. 0. 0.1763(2) 0.475 0 d
Pb2 Pb2+ 4 e 0. 0. 0.1763(2) 0.025 0 d
V1 V5+ 16 n 0.061(2) 0. 0.5109(5) 0.1125 0 d
Pb3 Pb2+ 16 n 0.061(2) 0. 0.5109(5) 0.0125 0 d
O1 O2- 4 d 0. 0.5 0.25 1. 0 d
O2 O2- 16 n 0.165(14) 0. 0.408(3) 0.25 0 d
O3 O2- 8 i 0.414(31) 0. 0. 0.325 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
V5+ 5.000
O2- -2.000
|
1004098.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004098
loop_
_publ_author_name
'Wignacourt, J - P'
'Nowogrocki, G'
'Mairesse, G'
'Barbier, P'
_publ_section_title
;
Evidence for ionic isomerism in complex salts. X-ray evidence in
K~3~InCl~6~.H~2~O
;
_journal_coden_ASTM RICHD7
_journal_name_full 'Reviews in Inorganic Chemistry'
_journal_page_first 207
_journal_page_last 217
_journal_volume 2
_journal_year 1980
_chemical_formula_structural 'K3 (In Cl6) (H2 O)'
_chemical_formula_sum 'Cl6 H2 In K3 O'
_chemical_name_systematic 'Potassium hexachloroindate hydrate'
_space_group_IT_number 107
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 107
_symmetry_space_group_name_Hall 'I 4 -2'
_symmetry_space_group_name_H-M 'I 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 14
_cell_length_a 15.723(9)
_cell_length_b 15.723(9)
_cell_length_c 18.069(18)
_cell_volume 4466.9
_exptl_crystal_density_meas 2.42
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H2 Cl6 In K3 O'
_cod_database_code 1004098
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
y,x,z
-y,-x,z
y,-x,z
-y,x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
In1 In3+ 8 c 0.24357(2) 0.24357(2) 0.00499(7) 1. 0 d
Cl1 Cl1- 16 e 0.35645(8) 0.13208(7) 0.00599(12) 1. 0 d
Cl2 Cl1- 8 c 0.15060(9) 0.15060(9) 0.08966(14) 1. 0 d
Cl3 Cl1- 8 c 0.30706(9) 0.30706(9) 0.12025(14) 1. 0 d
Cl4 Cl1- 8 c 0.33417(9) 0.33417(9) 0.92095(13) 1. 0 d
Cl5 Cl1- 8 c 0.18005(11) 0.18005(11) 0.89051(15) 1. 0 d
In2 In3+ 4 b 0. 0.5 0.257 1. 0 d
Cl6 Cl1- 4 b 0. 0.5 0.12268(19) 1. 0 d
Cl7 Cl1- 4 b 0. 0.5 0.39196(19) 1. 0 d
Cl8 Cl1- 16 e 0.11404(8) 0.61551(8) 0.25732(13) 1. 0 d
In3 In3+ 2 a 0. 0. 0.27378(8) 1. 0 d
Cl9 Cl1- 2 a 0. 0. 0.40793(22) 1. 0 d
Cl10 Cl1- 8 d 0. 0.15988(10) 0.26060(14) 1. 0 d
K1 K1+ 8 c 0.21001(8) 0.21001(8) 0.25590(15) 1. 0 d
K2 K1+ 8 d 0. 0.29263(13) 0.12452(13) 1. 0 d
K3 K1+ 8 d 0. 0.29532(13) 0.39536(13) 1. 0 d
K4 K1+ 8 d 0.5 0.21428(15) 0.13151(15) 1. 0 d
K5 K1+ 8 d 0.5 0.21935(17) 0.37735(15) 1. 0 d
K6 K1+ 2 a 0.5 0.5 0.11877(65) 0.5 0 d
K7 K1+ 2 a 0.5 0.5 0.37568(76) 0.5 0 d
Cl11 Cl1- 8 d 0.5 0.37184(52) 0.25010(58) 0.25 0 d
O1 O2- 2 a 0. 0. 0.1477(7) 1. 2 d
O2 O2- 8 d 0.5 0.3378(6) 0.0281(5) 0.5 2 d
O3 O2- 8 d 0.5 0.3346(9) 0.2505(12) 0.5 2 d
O4 O2- 8 d 0.5 0.3362(15) 0.4719(11) 0.5 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Cl1- -1.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1004099.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004099
loop_
_publ_author_name
'Wignacourt, J P'
'Swinnea, J S'
'Steinfink, H'
'Goodenough, J B'
_publ_section_title
;
Oxygen atom thermal vibration anisotropy in Ba~0.87~ K~0.13~ Bi O~3~.
;
_journal_coden_ASTM APPLAB
_journal_name_full 'Applied Physics Letters'
_journal_page_first 1753
_journal_page_last 1755
_journal_paper_doi 10.1063/1.100430
_journal_volume 53
_journal_year 1988
_chemical_formula_structural '(Ba0.87 K0.13) Bi O3'
_chemical_formula_sum 'Ba0.87 Bi K0.13 O3'
_chemical_name_systematic
;
Barium potassium bismuth trioxide (0.87/0.13/1/1)
;
_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 4.3223(5)
_cell_length_b 4.3223(5)
_cell_length_c 4.3223(5)
_cell_volume 80.8
_refine_ls_R_factor_all 0.0089
_cod_original_formula_sum 'Ba.87 Bi K.13 O3'
_cod_database_code 1004099
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_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
Bi1 0.0075(1) 0. 0. 0.0075(1) 0. 0.0075(1)
Bi2 0.0075(1) 0. 0. 0.0075(1) 0. 0.0075(1)
K1 0.0138(3) 0. 0. 0.0138(3) 0. 0.0138(3)
Ba1 0.0138(3) 0. 0. 0.0138(3) 0. 0.0138(3)
O1 0.0154(31) 0. 0. 0.0665(34) 0. 0.0665(35)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 1 a 0. 0. 0. 0.435 0 d
Bi2 Bi5+ 1 a 0. 0. 0. 0.565 0 d
K1 K1+ 1 b 0.5 0.5 0.5 0.13 0 d
Ba1 Ba2+ 1 b 0.5 0.5 0.5 0.87 0 d
O1 O2- 3 d 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Bi5+ 5.000
K1+ 1.000
Ba2+ 2.000
O2- -2.000
|
1004100.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004100
loop_
_publ_author_name
'Elbali, B'
'Boukhari, A'
'Aride, J'
'Abraham, F'
_publ_section_title 'The crystal structure of SrNi~2~(PO4/4)~2~'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 453
_journal_page_last 459
_journal_paper_doi 10.1006/jssc.1993.1180
_journal_volume 104
_journal_year 1993
_chemical_formula_structural 'Sr Ni2 (P O4)2'
_chemical_formula_sum 'Ni2 O8 P2 Sr'
_chemical_name_systematic 'Strontium dinickel phosphate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 110.58(1)
_cell_angle_beta 100.87(1)
_cell_angle_gamma 98.01(1)
_cell_formula_units_Z 2
_cell_length_a 5.468(1)
_cell_length_b 6.667(1)
_cell_length_c 9.156(1)
_cell_volume 299.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1004100
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
Sr1 Sr2+ 2 i 0.75692(8) 0.79799(6) 0.55526(5) 1. 0 d
Ni1 Ni2+ 2 i 0.14162(10) 0.85599(9) 0.05986(6) 1. 0 d
Ni2 Ni2+ 2 i 0.49302(11) 0.41054(9) 0.15471(6) 1. 0 d
P1 P5+ 2 i 0.6550(2) -0.0266(2) 0.1963(1) 1. 0 d
P2 P5+ 2 i 0.1072(2) 0.5704(2) 0.2581(1) 1. 0 d
O1 O2- 2 i 0.1193(6) 0.4048(5) 0.0919(4) 1. 0 d
O2 O2- 2 i 0.5029(6) 0.7327(5) 0.0814(4) 1. 0 d
O3 O2- 2 i 0.8787(6) 0.0453(5) 0.1316(4) 1. 0 d
O4 O2- 2 i 0.4535(6) 0.1170(5) 0.1862(4) 1. 0 d
O5 O2- 2 i 0.1516(6) 0.8036(5) 0.2625(4) 1. 0 d
O6 O2- 2 i 0.8542(6) 0.5111(5) 0.2984(4) 1. 0 d
O7 O2- 2 i 0.7497(6) 0.0013(5) 0.3698(4) 1. 0 d
O8 O2- 2 i 0.3381(6) 0.5464(5) 0.3734(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ni2+ 2.000
P5+ 5.000
O2- -2.000
|
1004101.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004101
loop_
_publ_author_name
'Mercurio, D'
'Champarnaud-Mesjard, J C'
'Frit, B'
'Conflant, P'
'Boivin, J C'
'Vogt, T'
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_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.1994.1255
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Bi0.75 Sr0.25 O1.36'
_chemical_formula_sum 'Bi0.75 O1.36 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~2~
;
_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 3.97
_cell_length_b 3.97
_cell_length_c 28.53999
_cell_volume 389.6
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.75 O1.36 Sr.25'
_cod_database_code 1004101
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_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 0.0139(15) 0.0070(13) 0. 0.0139(15) 0. 0.0429(5)
Bi1 0.0139(15) 0.0070(13) 0. 0.0139(15) 0. 0.0429(5)
Bi2 0.0239(11) 0.0119(6) 0. 0.0239(11) 0. 0.0139(33)
O1 0.0456(20) 0.0228(10) 0. 0.0456(20) 0. 0.0152(57)
O2 0.0380(78) 0.0190(39) 0. 0.0380(78) 0. 0.0371(78)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 3 a 0. 0. 0. 0.75 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.25 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2244(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2949(2) 1. 0 d
O2 O2- 6 c 0. 0. 0.0981(7) 0.1667 0 d
O3 O2- 18 h 0.0551(18) 0.1102(18) 0.1033(4) 0.2167 0 d
O4 O2- 6 c 0. 0. 0.448(8) 0.2167 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004102.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004102
loop_
_publ_author_name
'Mercurio, D'
'Champarnaud-Mesjard, J C'
'Frit, B'
'Conflant, P'
'Boivin, J C'
'Vogt, T'
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_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.1994.1255
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Bi0.75 Sr0.25 O1.36'
_chemical_formula_sum 'Bi0.75 O1.36 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~2~
;
_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 3.983
_cell_length_b 3.983
_cell_length_c 28.68999
_cell_volume 394.2
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.75 O1.36 Sr.25'
_cod_database_code 1004102
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_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 0.0224(19) 0.0112(10) 0. 0.0224(19) 0. 0.0511(34)
Bi1 0.0224(19) 0.0112(10) 0. 0.0224(19) 0. 0.0511(34)
Bi2 0.0325(13) 0.0163(7) 0. 0.0325(13) 0. 0.0254(19)
O1 0.0756(142) 0.0586(211) 0. 0.0756(142) 0. 0.0287(33)
O2 0.0508(118) 0.0353(482) 0. 0.0508(118) 0. 0.0473(208)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 3 a 0. 0. 0. 0.75 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.25 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2246(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2948(2) 1. 0 d
O2 O2- 6 c 0. 0. 0.0992(15) 0.1833 0 d
O3 O2- 18 h 0.0711(58) 0.1422(58) 0.105(1) 0.1611 0 d
O4 O2- 6 c 0. 0. 0.4468(8) 0.3667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004103.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004103
loop_
_publ_author_name
'Mercurio, D'
'Champarnaud-Mesjard, J C'
'Frit, B'
'Conflant, P'
'Boivin, J C'
'Vogt, T'
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_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.1994.1255
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'Bi0.75 Sr0.25 O1.37'
_chemical_formula_sum 'Bi0.75 O1.37 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~1~
;
_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 4.011
_cell_length_b 4.011
_cell_length_c 29.00999
_cell_volume 404.2
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.75 O1.37 Sr.25'
_cod_database_code 1004103
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_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 0.0384(17) 0.0192(9) 0. 0.0384(17) 0. 0.0710(36)
Bi1 0.0384(17) 0.0192(9) 0. 0.0384(17) 0. 0.0710(36)
Bi2 0.0527(13) 0.0263(7) 0. 0.0527(13) 0. 0.0390(16)
O1 0.0829(25) 0.0414(12) 0. 0.0829(25) 0. 0.0515(34)
O2 0.086(15) 0.0430(75) 0. 0.086(15) 0. 0.0218(147)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 3 a 0. 0. 0. 0.75 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.25 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2250(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2950(2) 1. 0 d
O2 O2- 6 c 0. 0. 0.0968(14) 0.1167 0 d
O3 O2- 18 h 0.0682(69) 0.1364(69) 0.1131(11) 0.1556 0 d
O4 O2- 6 c 0. 0. 0.4437(12) 0.35 0 d
O5 O2- 18 h 0.2260(99) 0.4520(99) 0.1177(11) 0.0389 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1004104.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004104
loop_
_publ_author_name
'Abraham, F'
'Mentre, O'
_publ_section_title
;
Bi~1.7~V~8~O~16~ The first Bi-hollandite-type compound
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 127
_journal_page_last 133
_journal_paper_doi 10.1006/jssc.1994.1082
_journal_volume 109
_journal_year 1994
_chemical_formula_structural 'Bi1.62 V8 O16'
_chemical_formula_sum 'Bi1.62 O16 V8'
_chemical_name_systematic 'Bismuth vanadium oxide (1.7/8/16)'
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.930(4)
_cell_length_b 9.930(4)
_cell_length_c 2.914(1)
_cell_volume 287.3
_refine_ls_R_factor_all 0.022
_cod_database_code 1004104
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_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
Bi1 0.0147(3) 0. 0. 0.0147(3) 0. 0.0322(9)
V1 0.0058(4) 0.0002(3) 0. 0.0058(4) 0. 0.0090(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 e 0. 0. 0.10449(28) 0.406(2) 0 d
V1 V3+ 8 h 0.35504(8) 0.17023(8) 0. 1. 0 d
O1 O2- 8 h 0.15302(36) 0.19406(36) 0. 1. 0 d
O2 O2- 8 h 0.54078(36) 0.16439(36) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V3+ 3.390
O2- -2.000
|
1004105.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004105
loop_
_publ_author_name
'Abraham, F'
'Ketatni, M'
'Mairesse, G'
'Mernari, B'
_publ_section_title
;
Crystal structure of a new bismuth copper oxyphosphate: Bi Cu2 P O6
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 313
_journal_page_last 323
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Bi Cu2 (P O4) O2'
_chemical_formula_sum 'Bi Cu2 O6 P'
_chemical_name_systematic 'Bismuth dicopper phosphate(V) dioxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.776(1)
_cell_length_b 5.1730(6)
_cell_length_c 7.7903(6)
_cell_volume 474.6
_exptl_crystal_density_meas 6.48
_refine_ls_R_factor_all 0.029
_cod_database_code 1004105
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
Bi1 Bi3+ 4 c 0.10713(3) 0.25 0.02360(5) 1. 0 d
Cu1 Cu2+ 4 c 0.0898(1) 0.75 0.6864(2) 1. 0 d
Cu2 Cu2+ 4 c 0.0722(1) 0.75 0.3156(2) 1. 0 d
P1 P5+ 4 c 0.1972(2) 0.25 0.4658(4) 1. 0 d
O1 O2- 8 d -0.0056(5) 0.0040(12) 0.1760(7) 1. 0 d
O2 O2- 8 d 0.1232(5) 0.4973(13) 0.4945(8) 1. 0 d
O3 O2- 4 c 0.2986(8) 0.25 0.5860(14) 1. 0 d
O4 O2- 4 c 0.2345(8) 0.25 0.2782(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
P5+ 5.000
O2- -2.000
|
1004106.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004106
loop_
_publ_author_name
'Elbali, B'
'Boukhari, A'
'Aride, J'
'Belaiche, M'
'Abraham, F'
'Drillon, M'
_publ_section_title
;
Crystal structure and magnetic properties of Ba2 Ni (P O4)2
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 61
_journal_page_last 73
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Ba2 Ni (P O4)2'
_chemical_formula_sum 'Ba2 Ni O8 P2'
_chemical_name_systematic 'Dibarium nickel bis(phosphate(V))'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.72(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.312(1)
_cell_length_b 8.789(2)
_cell_length_c 16.06699(300)
_cell_volume 750.1
_refine_ls_R_factor_all 0.031
_cod_database_code 1004106
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
Ba1 Ba2+ 4 e 0.29724(6) 0.29690(4) 0.98135(2) 1. 0 d
Ba2 Ba2+ 4 e 0.74252(6) 0.84645(4) 0.27012(2) 1. 0 d
Ni1 Ni2+ 4 e 0.27354(12) 0.48772(8) 0.36654(4) 1. 0 d
P1 P5+ 4 e 0.73237(24) 0.58609(15) 0.42170(8) 1. 0 d
P2 P5+ 4 e 0.24961(25) 0.61141(15) 0.16666(8) 1. 0 d
O1 O2- 4 e 0.7889(9) 0.5847(6) 0.5148(3) 1. 0 d
O2 O2- 4 e 0.5163(8) 0.6968(5) 0.4003(3) 1. 0 d
O3 O2- 4 e 0.6453(7) 0.4302(5) 0.3875(3) 1. 0 d
O4 O2- 4 e 0.9709(7) 0.6348(5) 0.3737(3) 1. 0 d
O5 O2- 4 e 0.3518(10) 0.5274(6) 0.0907(3) 1. 0 d
O6 O2- 4 e 0.3588(8) 0.7751(5) 0.1666(3) 1. 0 d
O7 O2- 4 e -0.0399(8) 0.6122(5) 0.1655(3) 1. 0 d
O8 O2- 4 e 0.3525(9) 0.5306(6) 0.2449(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
P5+ 5.000
O2- -2.000
|
1004107.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004107
loop_
_publ_author_name
'Tancret, N'
'Obbade, S'
'Abraham, F'
_publ_section_title
;
Ab initio structure determination of uranyl divanadate (U O2)2 V2 O7
from powder X-ray diffraction data
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 195
_journal_page_last 207
_journal_volume 32
_journal_year 1995
_chemical_formula_structural '(U O2)2 (V2 O7)'
_chemical_formula_sum 'O11 U2 V2'
_chemical_name_systematic 'Dioxouranium(VI) divanadate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 119.745(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.6492(1)
_cell_length_b 13.1841(2)
_cell_length_c 7.2844(1)
_cell_volume 471.1
_exptl_crystal_density_meas 5.31
_refine_ls_R_factor_all 0.028
_cod_database_code 1004107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 e 0.1647(4) 0.6783(2) 0.3297(3) 1. 0 d
V1 V5+ 4 e 0.199(2) 0.5731(6) 0.851(2) 1. 0 d
O1 O2- 4 e 0.151(5) 0.662(2) 0.007(4) 1. 0 d
O2 O2- 4 e 0.827(6) 0.690(2) 0.212(5) 1. 0 d
O3 O2- 2 d 0.5 0.5 0. 1. 0 d
O4 O2- 4 e 0.194(5) 0.651(2) 0.663(4) 1. 0 d
O5 O2- 4 e 0.507(6) 0.652(2) 0.461(5) 1. 0 d
O6 O2- 4 e -0.068(6) 0.495(2) 0.732(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
V5+ 5.000
O2- -2.000
|
1004108.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004108
loop_
_publ_author_name
'Abraham, F'
'Ketatni, M'
_publ_section_title
;
Crystal structure of a new bismuth nickel oxophosphate: Bi Ni O P O4
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 429
_journal_page_last 437
_journal_volume 32
_journal_year 1995
_chemical_formula_structural 'Bi (Ni P O5)'
_chemical_formula_sum 'Bi Ni O5 P'
_chemical_name_systematic 'Bismuth tecto-pentaoxoniccolophosphate(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 107.28(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1664(8)
_cell_length_b 11.206(1)
_cell_length_c 5.1732(6)
_cell_volume 396.7
_exptl_crystal_density_meas 6.24
_refine_ls_R_factor_all 0.027
_cod_database_code 1004108
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
Bi1 Bi3+ 4 e 0.19137(3) 0.09956(2) 0.10964(4) 1. 0 d
Ni1 Ni2+ 4 e 0.8137(1) 0.0805(1) 0.3702(2) 1. 0 d
P1 P5+ 4 e 0.0217(2) 0.3475(2) 0.2194(3) 1. 0 d
O1 O2- 4 e 0.3385(7) 0.9172(4) 0.0473(9) 1. 0 d
O2 O2- 4 e -0.0147(7) 0.2221(4) 0.3138(9) 1. 0 d
O3 O2- 4 e 0.8294(7) 0.4176(4) 0.1131(9) 1. 0 d
O4 O2- 4 e 0.4841(6) 0.4758(4) 0.2450(8) 1. 0 d
O5 O2- 4 e 0.6106(7) 0.1718(4) 0.4856(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ni2+ 2.000
P5+ 5.000
O2- -2.000
|
1004109.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004109
loop_
_publ_author_name
'Abraham, F'
'Minaud, S'
'Renard, C'
_publ_section_title
;
Preliminary crystal structure of mixed-valency Sr4 Ni3 O9, the actual
formula of the so-called Sr5 Ni4 O11
;
_journal_coden_ASTM JMACEP
_journal_issue 11
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1763
_journal_page_last 1764
_journal_paper_doi 10.1039/jm9940401763
_journal_volume 4
_journal_year 1994
_chemical_formula_structural 'Sr4 (Ni3 O9)'
_chemical_formula_sum 'Ni3 O9 Sr4'
_chemical_name_systematic 'Tetrastrontium nonaoxotriniccolate'
_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 3
_cell_length_a 9.477(1)
_cell_length_b 9.477(1)
_cell_length_c 7.825(4)
_cell_volume 608.6
_exptl_crystal_density_meas 5.4(10)
_refine_ls_R_factor_all 0.045
_cod_database_code 1004109
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
Sr1 Sr2+ 6 g 0.0233(3) 0.6918(3) 0.2476(3) 1. 0 d
Sr2 Sr2+ 3 f 0.3276(4) 0. 0.5 1. 0 d
Sr3 Sr2+ 3 e 0.3603(3) 0. 0. 1. 0 d
Ni1 Ni3+ 2 d 0.3333 0.6667 0.1086(9) 1. 0 d
Ni2 Ni3+ 2 d 0.3333 0.6667 0.4217(6) 1. 0 d
Ni3 Ni3+ 2 c 0. 0. 0.3383(7) 1. 0 d
Ni4 Ni3+ 2 d 0.6667 0.3333 0.237(1) 0.58 0 d
Ni5 Ni3+ 1 a 0. 0. 0. 0.655 0 d
Ni6 Ni3+ 6 g 0.610(2) 0.273(2) 0.241(2) 0.14 0 d
Ni7 Ni3+ 3 e 0.924(4) 0. 0. 0.115 0 d
O1 O2- 6 g 0.819(2) 0.500(2) 0.038(2) 1. 0 d
O2 O2- 6 g 0.158(3) 0.007(2) 0.190(3) 1. 0 d
O3 O2- 6 g 0.172(3) 0.519(3) 0.263(2) 1. 0 d
O4 O2- 6 g 0.671(2) 0.177(2) 0.445(2) 1. 0 d
O5 O2- 3 f 0.846(3) 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ni3+ 3.330
O2- -2.000
|
1004110.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004110
loop_
_publ_author_name
'Debreuille-Gresse, M F'
'Drache, M'
'Abraham, F'
_publ_section_title
;
The crystal structure, phase transition, and dielectric properties of
K2 Bi3 (P O4)3 O, a new oxyphosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 351
_journal_page_last 359
_journal_paper_doi 10.1016/0022-4596(86)90250-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'K2 Bi3 O (P O4)3'
_chemical_formula_sum 'Bi3 K2 O13 P3'
_chemical_name_systematic
;
Dipotassium tribismuth oxide tris(phosphate)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.139(4)
_cell_length_b 10.413(6)
_cell_length_c 9.239(6)
_cell_volume 1264.0
_refine_ls_R_factor_all 0.048
_cod_database_code 1004110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Bi1 0.0262(3) -0.0013(2) -0.0084(2) 0.0186(3) 0.0018(2) 0.0214(3)
Bi2 0.0112(3) 0. 0.0004(3) 0.0203(3) 0. 0.0173(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
Bi1 Bi3+ 8 d 0.0834(1) 0.0524(1) 0.1933(1) 1. 0 d
Bi2 Bi3+ 4 c 0.0256(1) 0.25 0.5143(1) 1. 0 d
K1 K1+ 4 c 0.7673(3) 0.75 0.2036(5) 1. 0 d
K2 K1+ 4 c 0.7997(5) 0.25 0.1549(7) 1. 0 d
P1 P5+ 8 d 0.3429(3) 0.0274(4) 0.0569(4) 1. 0 d
P2 P5+ 8 d 0.0096(5) 0.7313(8) 0.0804(7) 0.5 0 d
O1 O2- 8 d 0.346(1) -0.120(1) 0.069(2) 1. 0 d
O2 O2- 8 d 0.352(1) 0.067(1) -0.102(1) 1. 0 d
O3 O2- 8 d 0.244(1) 0.081(1) 0.120(2) 1. 0 d
O4 O2- 8 d 0.431(1) 0.086(1) 0.139(1) 1. 0 d
O5 O2- 4 c 0.602(1) 0.25 0.197(2) 1. 0 d
O6 O2- 8 d 0.031(2) 0.832(3) -0.039(3) 0.5 0 d
O7 O2- 8 d -0.075(2) 0.631(3) 0.038(3) 0.5 0 d
O8 O2- 8 d 0.112(2) 0.656(3) 0.101(3) 0.5 0 d
O9 O2- 8 d -0.022(2) 0.800(2) 0.219(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1004111.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004111
loop_
_publ_author_name
'Debreuille-Gresse, M F'
'Drache, M'
'Abraham, F'
_publ_section_title
;
The crystal structure, phase transition, and dielectric properties of
K2 Bi3 (P O4)3 O, a new oxyphosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 351
_journal_page_last 359
_journal_paper_doi 10.1016/0022-4596(86)90250-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'K2 Bi3 O (P O4)3'
_chemical_formula_sum 'Bi3 K2 O13 P3'
_chemical_name_systematic
;
Dipotassium tribismuth oxide tris(phosphate)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.302(4)
_cell_length_b 10.506(7)
_cell_length_c 9.240(5)
_cell_volume 1291.3
_refine_ls_R_factor_all 0.058
_cod_database_code 1004111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Bi1 0.0370(5) 0.0017(5) -0.0060(4) 0.0348(4) -0.0026(4) 0.0349(5)
Bi2 0.0278(6) 0. 0.0006(6) 0.0323(7) 0. 0.0354(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
Bi1 Bi3+ 8 d 0.0823(1) 0.0595(1) 0.1927(1) 1. 0 d
Bi2 Bi3+ 4 c 0.0230(1) 0.25 0.5209(2) 1. 0 d
K1 K1+ 4 c 0.7608(7) 0.75 0.201(1) 1. 0 d
K2 K1+ 4 c 0.7961(8) 0.25 0.1547(12) 1. 0 d
P1 P5+ 8 d 0.3445(5) 0.0242(6) 0.0627(7) 1. 0 d
P2 P5+ 8 d 0.0109(8) 0.7422(41) 0.0733(12) 0.5 0 d
O1 O2- 8 d 0.353(2) -0.120(2) 0.077(3) 1. 0 d
O2 O2- 8 d 0.357(2) 0.063(3) -0.095(3) 1. 0 d
O3 O2- 8 d 0.248(2) 0.073(2) 0.129(2) 1. 0 d
O4 O2- 8 d 0.429(2) 0.092(2) 0.143(3) 1. 0 d
O5 O2- 4 c 0.598(2) 0.25 0.205(3) 1. 0 d
O6 O2- 8 d 0.042(4) 0.855(5) -0.013(5) 0.5 0 d
O7 O2- 8 d -0.080(5) 0.665(7) 0.016(8) 0.5 0 d
O8 O2- 8 d 0.103(5) 0.649(7) 0.081(7) 0.5 0 d
O9 O2- 8 d -0.021(4) 0.792(5) 0.222(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1004112.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004112
loop_
_publ_author_name
'Erragh, F'
'Boukhari, A'
'Abraham, F'
'Elouadi, B'
_publ_section_title
;
The crystal structure of $-alpha- and $-beta- Na2 Cu P2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 23
_journal_page_last 31
_journal_paper_doi 10.1006/jssc.1995.1370
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Na2 Cu (P2 O7)'
_chemical_formula_sum 'Cu Na2 O7 P2'
_chemical_name_systematic 'Disodium copper diphosphate - $-alpha'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 92.77(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.823(3)
_cell_length_b 13.494(3)
_cell_length_c 5.108(2)
_cell_volume 607.4
_exptl_crystal_density_meas 3.15
_refine_ls_R_factor_all 0.02
_cod_database_code 1004112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 e 0.25768(3) 0.15840(2) 0.20512(5) 1. 0 d
P1 P5+ 4 e 0.72850(6) 0.46307(4) 0.20705(10) 1. 0 d
P2 P5+ 4 e 0.95594(6) 0.31901(4) 0.2288(1) 1. 0 d
Na1 Na1+ 4 e 0.6517(1) 0.2082(1) 0.2335(2) 1. 0 d
Na2 Na1+ 4 e 0.1308(1) 0.8902(1) 0.2188(2) 1. 0 d
O1 O2- 4 e 0.9119(2) 0.2756(1) 0.4915(3) 1. 0 d
O2 O2- 4 e 0.8603(2) 0.2741(1) 0.0019(3) 1. 0 d
O3 O2- 4 e 0.6785(2) 0.4470(1) -0.0808(3) 1. 0 d
O4 O2- 4 e 0.6503(2) 0.3873(1) 0.3816(2) 1. 0 d
O5 O2- 4 e 0.7153(2) 0.5674(1) 0.2945(3) 1. 0 d
O6 O2- 4 e 0.1232(2) 0.3120(1) 0.1925(3) 1. 0 d
O7 O2- 4 e 0.9084(2) 0.4344(1) 0.2344(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1004113.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004113
loop_
_publ_author_name
'Erragh, F'
'Boukhari, A'
'Abraham, F'
'Elouadi, B'
_publ_section_title
;
The crystal structure of $-alpha- and $-beta- Na2 Cu P2 O7
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 23
_journal_page_last 31
_journal_paper_doi 10.1006/jssc.1995.1370
_journal_volume 120
_journal_year 1995
_chemical_formula_structural 'Na2 Cu (P2 O7)'
_chemical_formula_sum 'Cu Na2 O7 P2'
_chemical_name_systematic 'Disodium copper diphosphate - $-beta'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.15(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.728(3)
_cell_length_b 5.698(1)
_cell_length_c 8.067(1)
_cell_volume 612.8
_exptl_crystal_density_meas 3.07
_refine_ls_R_factor_all 0.024
_cod_database_code 1004113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.10478(3) 0.34114(7) 0.84425(5) 1. 0 d
Na1 Na1+ 8 f 0.27068(6) 0.6399(1) 0.2009(1) 1. 0 d
O1 O2- 8 f 0.1017(1) 0.2135(2) 0.0077(2) 1. 0 d
O2 O2- 8 f 0.1878(1) 0.5160(2) 0.8983(2) 1. 0 d
O3 O2- 8 f 0.1072(1) 0.1677(2) 0.7006(2) 1. 0 d
O4 O2- 4 e 0. 0.4825(3) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1004114.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004114
loop_
_publ_author_name
'Abraham, F'
'Dion, C'
'Tancret, N'
'Saadi, M'
_publ_section_title
;
Ag2 (U O2)2 V2 O8 : a new compound with the carnotite structure.
Synthesis, structure and properties
;
_journal_coden_ASTM AMREFI
_journal_name_full 'Advanced Materials Research'
_journal_page_first 511
_journal_page_last 520
_journal_volume 1
_journal_year 1994
_chemical_compound_source artificial
_chemical_formula_structural 'Ag2 (U O2)2 (V2 O8)'
_chemical_formula_sum 'Ag2 O12 U2 V2'
_chemical_name_mineral 'Carnotite (Ag)'
_chemical_name_systematic 'Disilver bis(dioxouranium(VI)) divanadate'
_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 100.56(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.8952(2)
_cell_length_b 8.3541(2)
_cell_length_c 10.4142(3)
_cell_volume 504.2
_database_code_amcsd 0011982
_exptl_crystal_density_diffrn 6.492
_refine_ls_R_factor_all 0.05
_cod_database_code 1004114
_amcsd_formula_title Ag2(UO2)2V2O8
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 4 e -0.0178(5) 0.0214(3) 0.1823(3) 1. 0 d
V1 V5+ 4 e 0.1351(23) 0.3500(15) 0.0408(12) 1. 0 d
Ag1 Ag1+ 4 e 0.5405(10) 0.2234(6) 0.3360(6) 1. 0 d
O1 O2- 4 e 0.056(6) 0.148(4) 0.010(4) 1. 0 d
O2 O2- 4 e 0.406(7) 0.355(4) 0.033(4) 1. 0 d
O3 O2- 4 e 0.663(6) 0.081(4) 0.143(4) 1. 0 d
O4 O2- 4 e 0.143(6) 0.287(4) 0.204(4) 1. 0 d
O5 O2- 4 e 0.278(6) -0.041(5) 0.226(3) 1. 0 d
O6 O2- 4 e -0.090(6) 0.436(5) -0.099(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
V5+ 5.000
Ag1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011982
|
1004115.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004115
loop_
_publ_author_name
'Mentre, O'
'Abraham, F'
_publ_section_title
;
New mixed valence compounds in the Pb - V - O system synthesis and
crystal structure of hollandite-related Pb1.32 V8.35 O16.7 and R-type
hexagonal ferrite Pb V6 O11
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 91
_journal_page_last 101
_journal_paper_doi 10.1006/jssc.1996.0269
_journal_volume 125
_journal_year 1996
_chemical_formula_structural 'Pb V6 O11'
_chemical_formula_sum 'O11 Pb V6'
_chemical_name_systematic 'Lead vanadium oxide (1/6/11)'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.754(1)
_cell_length_b 5.754(1)
_cell_length_c 13.267(3)
_cell_volume 380.4
_refine_ls_R_factor_all 0.035
_cod_database_code 1004115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0080(2) 0.0040(1) 0. 0.0080(2) 0. 0.00106(3)
V1 0.0021(4) 0.0004(5) 0.0001(1) 0.0021(4) -0.0001(1) 0.00049(6)
V2 0.0027(7) 0.00135(35) 0. 0.0027(7) 0. 0.0005(2)
V3 0.0023(7) 0.00115(35) 0. 0.0023(7) 0. 0.0004(1)
V4 0.0026(8) 0.0013(4) 0. 0.0026(8) 0. 0.0010(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 b 0.3333 0.6667 0.2231(6) 1. 0 d
V1 V3+ 6 c 0.5112(2) 0.4888(2) -0.0021(6) 1. 0 d
V2 V3+ 2 a 0. 0. 0.1447(7) 1. 0 d
V3 V4+ 2 a 0. 0. 0.3501(7) 1. 0 d
V4 V4+ 2 b 0.6667 0.3333 0.2633(7) 1. 0 d
O1 O2- 6 c 0.1764(9) 0.8236(9) 0.0776(9) 1. 0 d
O2 O2- 6 c 0.1516(10) 0.8484(10) 0.75 1. 0 d
O3 O2- 6 c 0.1713(8) 0.8287(8) 0.4169(9) 1. 0 d
O4 O2- 2 b 0.6667 0.3333 0.4109(15) 1. 0 d
O5 O2- 2 b 0.6667 0.3333 0.0936(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V3+ 3.000
V4+ 4.000
O2- -2.000
|
1004116.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004116
loop_
_publ_author_name
'Dhaussy, A-C'
'Abraham, F'
'Mentre, O'
'Steinfink, H'
_publ_section_title
;
Crystal structure and characterization of Ba2 V3 O9: a vanadyl(IV)
vanadate containing rutile-like chains of V O6 octahedra
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 328
_journal_page_last 335
_journal_paper_doi 10.1006/jssc.1996.0345
_journal_volume 126
_journal_year 1996
_chemical_formula_structural 'Ba2 (V O) (V O4)2'
_chemical_formula_sum 'Ba2 O9 V3'
_chemical_name_systematic 'Dibarium oxovanadium(IV) bis(vanadate(V))'
_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 113.96(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.302(1)
_cell_length_b 5.969(1)
_cell_length_c 8.118(1)
_cell_volume 411.9
_exptl_crystal_density_meas 4.65
_refine_ls_R_factor_all 0.025
_cod_database_code 1004116
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_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 0.0081(1) 0. 0.0037(1) 0.0099(1) 0. 0.0096(1)
Ba2 0.0153(1) 0. 0.0098(1) 0.0209(1) 0. 0.0139(1)
V1 0.0070(3) 0. 0.0043(3) 0.0060(3) 0. 0.0097(3)
V2 0.0074(3) 0. 0.0018(2) 0.0087(3) 0. 0.0064(3)
V3 0.0064(5) -0.0013(4) 0.0021(5) 0.0054(6) -0.0011(4) 0.0078(6)
O1 0.0167(11) 0.0019(8) 0.0026(10) 0.0088(9) 0.0017(8) 0.0117(10)
O2 0.0074(9) -0.0009(7) 0.0051(9) 0.0081(9) -0.0010(8) 0.0180(11)
O3 0.0348(25) 0. 0.0278(22) 0.0276(21) 0. 0.0311(24)
O4 0.0171(19) 0. 0.0110(16) 0.0566(30) 0. 0.0154(18)
O5 0.0102(15) 0. -0.0014(13) 0.0166(16) 0. 0.0155(16)
O6 0.0090(14) 0. 0.0036(12) 0.0125(14) 0. 0.0107(14)
O7 0.0116(14) 0. 0.0016(11) 0.0076(12) 0. 0.0077(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
Ba1 Ba2+ 2 e 0.58821(3) 0.25 0.19377(4) 1. 0 d
Ba2 Ba2+ 2 e 0.76547(3) 0.25 0.78224(4) 1. 0 d
V1 V5+ 2 e 0.32357(8) 0.25 0.52905(10) 1. 0 d
V2 V5+ 2 e 0.18540(9) 0.25 0.92363(10) 1. 0 d
V3 V4+ 4 f 0.98928(16) 0.03453(18) 0.47520(16) 0.5 0 d
O1 O2- 4 f 0.3047(3) 0.0236(4) -0.0083(3) 1. 0 d
O2 O2- 4 f 0.2088(3) 0.0050(4) 0.4918(3) 1. 0 d
O3 O2- 2 e 0.4228(6) 0.25 0.3991(6) 1. 0 d
O4 O2- 2 e 0.0681(5) 0.25 0.0310(6) 1. 0 d
O5 O2- 2 e 0.4537(4) 0.25 0.7435(5) 1. 0 d
O6 O2- 2 e 0.9283(4) 0.25 0.3286(5) 1. 0 d
O7 O2- 2 e 0.0618(4) 0.25 0.6790(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V5+ 5.000
V4+ 4.000
O2- -2.000
|
1004117.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004117
loop_
_publ_author_name
'Blin, J L'
'Lorriaux-Rubbens, A'
'Wallart, F'
'Wignacourt, J P'
_publ_section_title
;
Synthesis and structural investigation of the Eu1-x Bix V O4 scheelite
phase: X-ray diffraction, Raman scattering and Eu(3+) luminescence
;
_journal_coden_ASTM JMACEP
_journal_issue 3
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 385
_journal_page_last 389
_journal_paper_doi 10.1039/jm9960600385
_journal_volume 6
_journal_year 1996
_chemical_formula_structural '(Eu0.28 Bi0.72) (V O4)'
_chemical_formula_sum 'Bi0.72 Eu0.28 O4 V'
_chemical_name_systematic 'Europium bismuth vanadate (0.28/0.72/1)'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.28296(9)
_cell_length_b 7.28296(9)
_cell_length_c 6.43407(10)
_cell_volume 341.3
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_original_formula_sum 'Bi.72 Eu.28 O4 V'
_cod_database_code 1004117
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
Bi1 Bi3+ 4 b 0. 0.25 0.625 0.72 0 d
Eu1 Eu3+ 4 b 0. 0.25 0.625 0.28 0 d
V1 V5+ 4 a 0. 0.25 0.125 1. 0 d
O1 O2- 16 f 0.1778(7) 0.743(6) 0.0429(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Eu3+ 3.000
V5+ 5.000
O2- -2.000
|
1004118.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004118
loop_
_publ_author_name
'Vannier, R N'
'Mairesse, G'
'Abraham, F'
'Nowogorocki, G'
_publ_section_title
;
Bi26 Mo10 Od solid solution type in the Bi2 O3 - Mo O3 - V2 O5 ternary
diagram
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 394
_journal_page_last 406
_journal_paper_doi 10.1006/jssc.1996.0133
_journal_volume 122
_journal_year 1996
_chemical_formula_structural 'Bi26 (Mo6.14 V3.86) O68'
_chemical_formula_sum 'Bi26 Mo6.14 O68 V3.86'
_chemical_name_systematic
;
Bismuth molybdenum vanadium oxide (26/6.14/3.86/68)
;
_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 101.35(5)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 11.633(7)
_cell_length_b 5.795(3)
_cell_length_c 24.39(2)
_cell_volume 1612.1
_refine_ls_R_factor_all 0.041
_cod_database_code 1004118
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_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
Bi1 0.0145(5) 0.0007(4) 0.0011(4) 0.0099(5) -0.0011(4) 0.0089(6)
Bi2 0.0137(5) -0.0001(4) 0.0027(4) 0.0099(5) -0.0006(5) 0.0153(6)
Bi3 0.0199(5) 0.0025(6) -0.0026(4) 0.0148(5) -0.0009(6) 0.0117(5)
Bi4 0.0109(4) .0000(6) -0.0008(4) 0.0144(5) -0.0045(7) 0.0189(6)
Bi5 0.0120(5) 0.0025(6) 0.0055(4) 0.0180(5) 0.0055(7) 0.0214(6)
Bi6 0.0198(5) -0.0033(6) 0.0041(4) 0.0147(5) -0.0008(6) 0.0099(5)
Bi7 0.043(5) -0.002(4) 0.004(4) 0.037(2) -0.008(6) 0.017(6)
Mo1 0.014(2) .000(2) 0.005(2) 0.025(2) -0.004(2) 0.021(2)
V1 0.014(2) .000(2) 0.005(2) 0.025(2) -0.004(2) 0.021(2)
Mo2 0.025(2) 0.001(2) 0.002(2) 0.015(2) 0.001(2) 0.007(2)
V2 0.025(2) 0.001(2) 0.002(2) 0.015(2) 0.001(2) 0.007(2)
Mo3 0.014(3) 0. 0.009(2) 0.015(3) 0. 0.043(4)
V3 0.014(3) 0. 0.009(2) 0.015(3) 0. 0.043(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
Bi1 Bi3+ 4 g 0.03800(8) 0.4128(2) 0.32736(5) 1. 0 d
Bi2 Bi3+ 4 g 0.15857(8) 0.9101(2) 0.24508(5) 1. 0 d
Bi3 Bi3+ 4 g 0.23743(8) 0.0047(3) 0.40059(4) 1. 0 d
Bi4 Bi3+ 4 g 0.35916(7) 0.4960(3) 0.32079(5) 1. 0 d
Bi5 Bi3+ 4 g 0.27319(7) 0.4962(3) 0.15770(5) 1. 0 d
Bi6 Bi3+ 4 g 0.08283(8) 0.0009(3) 0.08970(4) 1. 0 d
Bi7 Bi3+ 4 g 0.510(2) 0.502(5) 0.0076(5) 0.5 0 d
Mo1 Mo6+ 4 g 0.4272(3) -0.0076(7) 0.0794(2) 0.58(3) 0 d
V1 V5+ 4 g 0.4272(3) -0.0076(7) 0.0794(2) 0.42(3) 0 d
Mo2 Mo6+ 4 g 0.8309(3) 0.5131(7) 0.0126(2) 0.68(2) 0 d
V2 V5+ 4 g 0.8309(3) 0.5131(7) 0.0126(2) 0.32(2) 0 d
Mo3 Mo6+ 2 f 0.5 0.007(2) 0.25 0.55(4) 0 d
V3 V5+ 2 f 0.5 0.007(2) 0.25 0.45(4) 0 d
O1 O2- 2 e 0. 0.719(5) 0.25 1. 0 d
O2 O2- 4 g 0.140(2) 0.253(3) 0.1521(9) 1. 0 d
O3 O2- 4 g 0.136(2) 0.744(4) 0.1521(9) 1. 0 d
O4 O2- 4 g 0.237(2) 0.763(3) 0.3359(8) 1. 0 d
O5 O2- 4 g 0.254(2) 0.581(4) 0.2420(8) 1. 0 d
O6 O2- 4 g 0.059(2) 0.054(3) 0.3670(8) 1. 0 d
O7 O2- 2 e 0. 0.232(4) 0.25 1. 0 d
O8 O2- 4 g 0.229(2) 0.264(3) 0.3352(8) 1. 0 d
O9 O2- 4 g 0.496(3) 0.727(6) 0.079(2) 1. 0 d
O10 O2- 4 g 0.379(4) 0.067(9) 0.011(3) 1. 0 d
O11 O2- 4 g 0.312(3) -0.012(6) 0.108(2) 1. 0 d
O12 O2- 4 g 0.527(4) 0.195(8) 0.097(2) 1. 0 d
O13 O2- 4 g 0.919(3) 0.287(6) 0.032(2) 1. 0 d
O14 O2- 4 g 0.803(2) 0.544(5) -0.056(2) 1. 0 d
O15 O2- 4 g 0.894(2) 0.754(4) 0.048(1) 1. 0 d
O16 O2- 4 g 0.700(2) 0.452(5) 0.038(2) 1. 0 d
O17 O2- 4 g 0.378(2) 0.168(5) 0.246(2) 1. 0 d
O18 O2- 4 g 0.483(5) 0.83(2) 0.199(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Mo6+ 6.000
V5+ 5.000
O2- -2.000
|
1004119.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004119
loop_
_publ_author_name
'Mentre, O'
'Abraham, F'
_publ_section_title
;
New mixed valence compounds in the Pb - V - O system: synthesis and
crystal structure of hollandite-related Pb1.32 V8.35 O16.7 and R-type
hexagonal ferrite Pb V6 O11
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 91
_journal_page_last 101
_journal_paper_doi 10.1006/jssc.1996.0269
_journal_volume 125
_journal_year 1996
_chemical_formula_structural 'Pb1.32 V8.35 O16'
_chemical_formula_sum 'O16 Pb1.32 V8.35'
_chemical_name_systematic 'Lead vanadium oxide (1.32/8.35/16)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-I 2'
_symmetry_space_group_name_H-M 'I 1 1 2/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.84
_cell_formula_units_Z 1
_cell_length_a 10.108(3)
_cell_length_b 9.887(3)
_cell_length_c 2.903(1)
_cell_volume 290.1
_refine_ls_R_factor_all 0.049
_cod_database_code 1004119
loop_
_symmetry_equiv_pos_as_xyz
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0367(17) 0.0009(8) 0. 0.025(1) 0. 0.010(1)
Pb2 0.11(1) 0.073(6) 0. 0.109(8) 0. 0.08(1)
V1 0.0099(6) 0.0006(4) 0. 0.0078(6) 0. 0.0061(6)
V2 0.0104(7) -0.0017(5) 0. 0.0099(7) 0. 0.0051(6)
V3 0.008(8) -0.006(6) 0. 0.02(1) 0. 0.001(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
Pb1 Pb2+ 4 g 0. 0. 0.230(1) 0.208(5) 0 d
Pb2 Pb2+ 4 i 0.530(1) 0.484(1) 0. 0.122(5) 0 d
V1 V4+ 4 i 0.3538(1) 0.1700(1) 0. 1. 0 d
V2 V4+ 4 i 0.8325(1) 0.3519(1) 0. 1. 0 d
V3 V4+ 4 i 0.9836(17) 0.123(2) 0. 0.087(7) 0 d
O1 O2- 4 i 0.1569(5) 0.1945(6) 0. 1. 0 d
O2 O2- 4 i 0.8002(5) 0.1518(6) 0. 1. 0 d
O3 O2- 4 i 0.5393(6) 0.1739(6) 0. 1. 0 d
O4 O2- 4 i 0.8413(5) 0.5390(6) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V4+ 3.517
O2- -2.000
|
1004120.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004120
loop_
_publ_author_name
'Joubert, O'
'Ganne, M'
'Vannier, R N'
'Mairesse, G'
_publ_section_title
;
Solid phase synthesis and characterization of new BIMEVOX series: Bi4
V2-x Mx O11-x (M = Cr(III), Fe(III))
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 199
_journal_page_last 207
_journal_paper_doi 10.1016/0167-2738(96)00009-4
_journal_volume 83
_journal_year 1996
_chemical_formula_structural 'Bi4 (V1.5 Fe0.5 O10.5)'
_chemical_formula_sum 'Bi4 Fe0.5 O10.5 V1.5'
_chemical_name_systematic
;
Bismuth vanadium iron oxide (4/1.5/0.5/10.5)
;
_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 1
_cell_length_a 3.9214(1)
_cell_length_b 3.9214(1)
_cell_length_c 15.5709(3)
_cell_volume 239.4
_refine_ls_R_factor_all 0.072
_cod_original_formula_sum 'Bi4 Fe.5 O10.5 V1.5'
_cod_database_code 1004120
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. 0.3311(1) 1. 0 d
V1 V5+ 8 i 0.094(2) 0. 0. 0.1875 0 d
Fe1 Fe3+ 8 i 0.094(2) 0. 0. 0.0625 0 d
O1 O2- 4 d 0. 0.5 0.25 1. 0 d
O2 O2- 16 n 0. 0.564(7) 0.532(2) 0.1875 0 d
O3 O2- 16 n 0. 0.147(4) 0.099(1) 0.2188 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V5+ 5.000
Fe3+ 3.000
O2- -2.000
|
1004121.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004121
loop_
_publ_author_name
'Baudrin, E'
'Denis, S'
'Touboul, M'
'Nowogorocki, G'
_publ_section_title
;
Synthesis, crystal structure and thermal properties of (N H4)2 Co2 V10
O28 . 16(H2 O)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1011
_journal_page_last 1026
_journal_volume 34
_journal_year 1997
_chemical_formula_structural '(N H4)2 (Co (H2 O)6)2 (V10 O28) (H2 O)4'
_chemical_formula_sum 'Co2 H40 N2 O44 V10'
_chemical_name_systematic
;
Diammonium bis(hexaaquacobalt) decavanadate(V) tetrahydrate
;
_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 65.18(4)
_cell_angle_beta 74.12(4)
_cell_angle_gamma 71.57(3)
_cell_formula_units_Z 1
_cell_length_a 8.836(3)
_cell_length_b 10.865(6)
_cell_length_c 11.052(5)
_cell_volume 901.3
_exptl_crystal_density_meas 2.56
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'H40 Co2 N2 O44 V10'
_cod_database_code 1004121
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
Co1 Co2+ 2 i 0.78544(4) 0.73294(3) 0.78312(3) 1. 0 d
V1 V5+ 2 i 0.68819(5) 0.73931(4) 0.23876(4) 1. 0 d
V2 V5+ 2 i 0.64697(4) 0.45281(4) 0.27020(4) 1. 0 d
V3 V5+ 2 i 0.67377(4) 0.50859(4) 0.51952(4) 1. 0 d
V4 V5+ 2 i 0.63306(5) 0.27993(4) 0.80066(4) 1. 0 d
V5 V5+ 2 i 0.61703(5) 0.22527(4) 0.55014(4) 1. 0 d
O1 O2- 2 i 0.5601(2) 0.8404(2) 0.3434(2) 1. 0 d
O2 O2- 2 i 0.5139(2) 0.5987(1) 0.3779(1) 1. 0 d
O3 O2- 2 i 0.5199(2) 0.6433(1) 0.5911(1) 1. 0 d
O4 O2- 2 i 0.5405(2) 0.8018(2) 0.1258(2) 1. 0 d
O5 O2- 2 i 0.8223(2) 0.8268(2) 0.1518(2) 1. 0 d
O6 O2- 2 i 0.7755(2) 0.5752(2) 0.1969(2) 1. 0 d
O7 O2- 2 i 0.7918(2) 0.6158(2) 0.4093(2) 1. 0 d
O8 O2- 2 i 0.7437(2) 0.3373(2) 0.2046(2) 1. 0 d
O9 O2- 2 i 0.7406(2) 0.3705(1) 0.4400(1) 1. 0 d
O10 O2- 2 i 0.7648(2) 0.4136(2) 0.6579(2) 1. 0 d
O11 O2- 2 i 0.5072(2) 0.4405(2) 0.8380(2) 1. 0 d
O12 O2- 2 i 0.7204(2) 0.1723(2) 0.6925(2) 1. 0 d
O13 O2- 2 i 0.7426(2) 0.2047(2) 0.9165(2) 1. 0 d
O14 O2- 2 i 0.7106(2) 0.1117(2) 0.4815(2) 1. 0 d
O15 O2- 2 i 0.6614(3) 0.8164(2) 0.6207(2) 1. 0 d
O16 O2- 2 i 0.9491(3) 0.8562(3) 0.6668(3) 1. 0 d
O17 O2- 2 i 0.9150(3) 0.5678(3) 0.7222(3) 1. 0 d
O18 O2- 2 i 0.6437(2) 0.8940(2) 0.8528(2) 1. 0 d
O19 O2- 2 i 0.6008(3) 0.6294(2) 0.8932(2) 1. 0 d
O20 O2- 2 i 0.9195(2) 0.6571(2) 0.9370(2) 1. 0 d
O21 O2- 2 i 0.9349(3) 0.8392(3) 0.4029(3) 1. 0 d
O22 O2- 2 i 0.9917(3) 0.9432(3) 0.8760(2) 1. 0 d
N1 N3- 2 i 0.6726(3) 0.0878(2) 0.2311(3) 1. 0 d
H1 H1+ 2 i 0.786(4) 0.065(3) 0.191(3) 1. 0 d
H2 H1+ 2 i 0.627(4) 0.152(4) 0.183(4) 1. 0 d
H3 H1+ 2 i 0.629(4) 0.028(3) 0.265(4) 1. 0 d
H4 H1+ 2 i 0.686(4) 0.105(4) 0.289(4) 1. 0 d
H5 H1+ 2 i 0.616(4) 0.774(3) 0.607(4) 1. 0 d
H6 H1+ 2 i 0.721(4) 0.844(4) 0.551(4) 1. 0 d
H7 H1+ 2 i 0.033(5) 0.859(4) 0.665(4) 1. 0 d
H8 H1+ 2 i 0.954(6) 0.879(5) 0.607(4) 1. 0 d
H9 H1+ 2 i 0.997(5) 0.543(4) 0.720(4) 1. 0 d
H10 H1+ 2 i 0.871(5) 0.524(4) 0.693(4) 1. 0 d
H11 H1+ 2 i 0.664(4) 0.953(3) 0.822(4) 1. 0 d
H12 H1+ 2 i 0.601(4) 0.876(3) 0.935(4) 1. 0 d
H13 H1+ 2 i 0.569(4) 0.605(4) 0.969(4) 1. 0 d
H14 H1+ 2 i 0.576(4) 0.577(3) 0.873(4) 1. 0 d
H15 H1+ 2 i 0.871(4) 0.633(4) 0.014(4) 1. 0 d
H16 H1+ 2 i 0.998(4) 0.657(4) 0.918(4) 1. 0 d
H17 H1+ 2 i 0.020(5) 0.850(4) 0.372(4) 1. 0 d
H18 H1+ 2 i 0.921(6) 0.791(5) 0.403(5) 1. 0 d
H19 H1+ 2 i 0.924(5) 0.979(4) 0.923(5) 1. 0 d
H20 H1+ 2 i 0.982(6) 0.893(4) 0.935(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
V5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1004122.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004122
loop_
_publ_author_name
'Drache, M'
'Conflant, P'
'Obbade, S'
'Wignacourt, J P'
'Watanabe, A'
_publ_section_title
;
Stability, thermal behaviour, and crystal structure of ion ordered Bi1-
x Lnx O1.5 phases (Ln = Sm - Dy)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 98
_journal_page_last 104
_journal_paper_doi 10.1006/jssc.1996.7236
_journal_volume 129
_journal_year 1997
_chemical_formula_structural 'Bi0.65 Gd0.35 O1.5'
_chemical_formula_sum 'Bi0.65 Gd0.35 O1.5'
_chemical_name_systematic 'Bismuth gadolinium oxide (0.65/0.35/1.5)'
_space_group_IT_number 199
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 199
_symmetry_space_group_name_Hall 'I 2b 2c 3'
_symmetry_space_group_name_H-M 'I 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 11.0488(1)
_cell_length_b 11.0488(1)
_cell_length_c 11.0488(1)
_cell_volume 1348.8
_exptl_crystal_density_meas 8.44
_refine_ls_R_factor_all 0.089
_cod_original_formula_sum 'Bi.65 Gd.35 O1.5'
_cod_database_code 1004122
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
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
x,-y,1/2-z
y,-z,1/2-x
z,-x,1/2-y
1/2-x,y,-z
1/2-y,z,-x
1/2-z,x,-y
-x,1/2-y,z
-y,1/2-z,x
-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
Bi1 Bi3+ 8 a 0.2702(2) 0.2702(2) 0.2702(2) 1. 0 d
Bi2 Bi3+ 12 b -0.0163(4) 0. 0.25 1. 0 d
Bi3 Bi3+ 12 b 0.4979(6) 0. 0.25 0.066 0 d
Gd1 Gd3+ 12 b 0.4979(6) 0. 0.25 0.934 0 d
O1 O2- 24 c 0.373(3) 0.079(5) 0.388(4) 1. 0 d
O2 O2- 24 c 0.127(4) 0.349(3) 0.139(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Gd3+ 3.000
O2- -2.000
|
1004123.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004123
loop_
_publ_author_name
'Mentre, O'
'Dhaussy, A-C'
'Abraham, F'
'Steinfink, H'
_publ_section_title
;
Effect of iron substitution on the structural, electric, and magnetic
properties in R-type Pb Fex V6-x O11, a frustrated system
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 223
_journal_page_last 233
_journal_paper_doi 10.1006/jssc.1997.7294
_journal_volume 130
_journal_year 1997
_chemical_formula_structural 'Pb (Fe0.75 V1.25) Fe V3 O11'
_chemical_formula_sum 'Fe1.75 O11 Pb V4.25'
_chemical_name_systematic 'Lead iron vanadium oxide (1/1.75/4.25/11)'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.742(2)
_cell_length_b 5.742(2)
_cell_length_c 13.507(5)
_cell_volume 385.7
_refine_ls_R_factor_all 0.049
_cod_database_code 1004123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0162(3) 0.0081(2) 0. 0.0162(3) 0. 0.0140(4)
V1 0.0085(10) 0.0042(5) 0. 0.0085(10) 0. 0.0407(32)
V2 0.0002(13) 0.0001(7) 0. 0.0002(13) 0. 0.0055(23)
Fe1 0.0002(13) 0.0001(7) 0. 0.0002(13) 0. 0.0055(23)
V3 0.0048(5) 0.0012(7) 0.0015(6) 0.0048(5) -0.0015(6) 0.0029(8)
Fe2 0.0048(5) 0.0012(7) 0.0015(6) 0.0048(5) -0.0015(6) 0.0029(8)
Fe3 0.0072(16) 0.0036(8) 0. 0.0072(16) 0. 0.0010(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 b 0.3333 0.6667 0.2214(8) 1. 0 d
V1 V3+ 6 c 0.5094(2) 0.4906(2) -0.0003(8) 1. 0 d
V2 V4+ 2 a 0. 0. 0.1459(9) 0.75 0 d
Fe1 Fe3+ 2 a 0. 0. 0.1459(9) 0.25 0 d
V3 V4+ 2 a 0. 0. 0.3522(9) 0.5 0 d
Fe2 Fe3+ 2 a 0. 0. 0.3522(9) 0.5 0 d
Fe3 Fe3+ 2 b 0.6667 0.3333 0.2703(9) 1. 0 d
O1 O2- 6 c 0.173(1) 0.827(1) 0.081(1) 1. 0 d
O2 O2- 6 c 0.153(1) 0.847(1) 0.75 1. 0 d
O3 O2- 6 c 0.173(1) 0.827(1) 0.421(1) 1. 0 d
O4 O2- 2 b 0.6667 0.3333 0.420(2) 1. 0 d
O5 O2- 2 b 0.6667 0.3333 0.086(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V3+ 3.250
V4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1004124.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004124
loop_
_publ_author_name
'Touboul, M'
'Betourne, E'
'Nowogrocki, G'
_publ_section_title
;
Crystal structure of thallium triborate, Tl B3 O5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 370
_journal_page_last 373
_journal_paper_doi 10.1006/jssc.1997.7399
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'Tl (B3 O5)'
_chemical_formula_sum 'B3 O5 Tl'
_chemical_name_systematic 'Thallium(I) triborate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.2099(3)
_cell_length_b 8.248(1)
_cell_length_c 10.206(2)
_cell_volume 438.6
_refine_ls_R_factor_all 0.038
_cod_database_code 1004124
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 a 0.02784(10) 0.27599(6) 0.12869(6) 1. 0 d
O1 O2- 4 a 0.5536(18) 0.5512(9) 0.0576(9) 1. 0 d
O2 O2- 4 a 0.1831(14) 0.7274(10) 0.0800(8) 1. 0 d
O3 O2- 4 a 0.3559(16) 0.9939(9) 0.1077(10) 1. 0 d
O4 O2- 4 a 0.5652(15) 0.7709(10) 0.2137(8) 1. 0 d
O5 O2- 4 a 0.2940(16) 0.5367(9) 0.2456(9) 1. 0 d
B1 B3+ 4 a 0.539(3) 0.933(1) 0.191(1) 1. 0 d
B2 B3+ 4 a 0.196(3) 0.883(2) 0.041(2) 1. 0 d
B3 B3+ 4 a 0.397(3) 0.652(2) 0.147(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
O2- -2.000
B3+ 3.000
|