file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1008252.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008252
loop_
_publ_author_name
'Stioui, C'
'Fruchart, D'
'Rouault, A'
'Fruchart, R'
'Roudaut, E'
'Rebiere, J'
_publ_section_title
;
Absorption d'hydrogene par Ti~4~ Fe~2~ O et diverses phases M~6~O
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 869
_journal_page_last 876
_journal_paper_doi 10.1016/0025-5408(81)90162-8
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'TI4 FE2 O'
_chemical_formula_sum 'Fe2 O Ti4'
_chemical_name_systematic 'TETRATITANIUM DIIRON OXYGEN'
_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 16
_cell_length_a 11.2824
_cell_length_b 11.2824
_cell_length_c 11.2824
_cell_volume 1436.2
_refine_ls_R_factor_all 0.066
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008252
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
Ti1 Ti0 48 f 0.940(3) 0.125 0.125 1. 0 d
Fe1 Fe0 32 e 0.293(1) 0.293(1) 0.293(1) 1. 0 d
Ti2 Ti0 16 d 0.5 0.5 0.5 1. 0 d
O1 O0 16 c 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Fe0 0.000
O0 0.000
|
1008253.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008253
loop_
_publ_author_name
'Stioui, C'
'Fruchart, D'
'Rouault, A'
'Fruchart, R'
'Roudaut, E'
'Rebiere, J'
_publ_section_title
;
Absorption d'hydrogene par Ti~4~ Fe~2~ O et diverses phases M~6~O
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 869
_journal_page_last 876
_journal_paper_doi 10.1016/0025-5408(81)90162-8
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'TI4 FE2 O0.95 D2.219'
_chemical_formula_sum 'D2.219 Fe2 O0.95 Ti4'
_chemical_name_systematic
;
Titanium iron oxide deuteride (4/2/0.95/2.2)
;
_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 16
_cell_length_a 11.2824
_cell_length_b 11.2824
_cell_length_c 11.2824
_cell_volume 1436.2
_refine_ls_R_factor_all 0.085
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D2.219 Fe2 O.95 Ti4'
_cod_database_code 1008253
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
Ti1 Ti0 48 f 0.940(4) 0.125 0.125 1. 0 d
Fe1 Fe0 32 e 0.298(1) 0.298(1) 0.298(1) 1. 0 d
Ti2 Ti0 16 d 0.5 0.5 0.5 1. 0 d
O1 O0 16 c 0. 0. 0. 0.95 0 d
D1 D0 8 a 0.125 0.125 0.125 1. 0 d
D2 D0 192 i 0.543(8) 0.028(11) 0.334(8) 0.098 0 d
D3 D0 96 g 0.972(14) 0.972(14) 0.142(11) 0.0905 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Fe0 0.000
O0 0.000
D0 0.000
|
1008254.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008254
loop_
_publ_author_name
'Badaud, J P'
'Fournier, J P'
'Omaly, J'
_publ_section_title
;
Chimie minerale.-Preparation et etude de la phase trirutile Mo Rh~2~
O~6~
;
_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 921
_journal_page_last 923
_journal_volume 284
_journal_year 1977
_chemical_formula_structural 'MO RH2 O6'
_chemical_formula_sum 'Mo O6 Rh2'
_chemical_name_systematic 'MOLYBDENUM DIRHODIUM(III) OXIDE'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.606
_cell_length_b 4.606
_cell_length_c 9.063
_cell_volume 192.3
_refine_ls_R_factor_all 0.062
_cod_database_code 1008254
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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Mo1 Mo6+ 2 a 0. 0. 0. 1. 0 d
Rh1 Rh3+ 4 e 0. 0. 0.3333 1. 0 d
O1 O2- 4 f 0.306 0.306 0. 1. 0 d
O2 O2- 8 j 0.308 0.308 0.3333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Rh3+ 3.000
O2- -2.000
|
1008255.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:17:11 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008255
loop_
_publ_author_name
'Levy, J. H.'
'Taylor, J. C.'
'Wilson, P. W.'
_publ_section_title
;
The structures of fluorides-XVII: neutron diffraction study of \a-uranium
oxide tetrafluoride
;
_journal_coden_ASTM JINCAO
_journal_issue 11
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 1989
_journal_page_last 1991
_journal_paper_doi 10.1016/0022-1902(77)80531-9
_journal_volume 39
_journal_year 1977
_chemical_formula_structural 'U O F4'
_chemical_formula_sum 'F4 O U'
_chemical_name_systematic 'Uranium(VI) oxide tetrafluoride - \a'
_space_group_IT_number 160
_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 13.095(6)
_cell_length_b 13.095(6)
_cell_length_c 5.658(2)
_cell_volume 840.2
_refine_ls_R_factor_all 0.15
_cod_original_sg_symbol_H-M 'R 3 m H'
_cod_database_code 1008255
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
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U6+ 9 b 0.8623(4) -0.8623(4) 0. 1. 0 d
O1 O2- 9 b 0.4666(6) -0.4666(6) 0.1226(34) 1. 0 d
F1 F1- 9 b 0.5912(5) -0.5912(5) 0.5490(31) 1. 0 d
F2 F1- 18 c 0.0445(9) 0.7589(10) 0.9146(27) 1. 0 d
F3 F1- 9 b 0.2514(7) -0.2514(7) 0.3862(42) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
O2- -2.000
F1- -1.000
|
1008256.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008256
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
The crystal structure of uranium pentabromide by powder neutron
diffraction
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 1055
_journal_page_last 1057
_journal_paper_doi 10.1016/0022-1902(78)80507-7
_journal_volume 40
_journal_year 1978
_chemical_formula_structural 'U BR5'
_chemical_formula_sum 'Br5 U'
_chemical_name_systematic 'URANIUM(V) PENTABROMIDE'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.25(12)
_cell_angle_beta 117.56(4)
_cell_angle_gamma 108.87(9)
_cell_formula_units_Z 2
_cell_length_a 7.449(7)
_cell_length_b 10.127(14)
_cell_length_c 6.686(4)
_cell_volume 417.5
_refine_ls_R_factor_all 0.136
_cod_database_code 1008256
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
U1 U5+ 2 i 0.224(6) 0.223(4) 0.099(8) 1. 0 d
Br1 Br1- 2 i -0.197(6) 0.043(4) 0.052(7) 1. 0 d
Br2 Br1- 2 i 0.391(8) 0.163(4) 0.531(8) 1. 0 d
Br3 Br1- 2 i 0.002(6) 0.264(4) -0.316(6) 1. 0 d
Br4 Br1- 2 i 0.595(8) 0.352(5) 0.121(7) 1. 0 d
Br5 Br1- 2 i 0.189(8) 0.445(6) 0.280(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U5+ 5.000
Br1- -1.000
|
1008257.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008257
loop_
_publ_author_name
'Bourgault, M'
'Fourcade, R'
'Ducourant, B'
'Mascherpa, G'
_publ_section_title
;
Structure cristalline de (N H~2~)~2~ C O, Sb F~3~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 151
_journal_page_last 156
_journal_volume 16
_journal_year 1979
_chemical_formula_structural '(N H2)2 C O SB F3'
_chemical_formula_sum 'C H4 F3 N2 O Sb'
_chemical_name_systematic 'Urea antimony(III) fluoride'
_space_group_IT_number 29
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 29
_symmetry_space_group_name_Hall 'P 2c -2ac'
_symmetry_space_group_name_H-M 'P c a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.846(3)
_cell_length_b 8.378(3)
_cell_length_c 7.241(3)
_cell_volume 536.6
_refine_ls_R_factor_all 0.079
_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
Correcting the _chemical_formula_sum data item value by changing it from
'F3 H4 N2 O Sb' to 'C H4 F3 N2 O Sb'.
Antanas Vaitkus,
2017-09-11
;
_cod_original_formula_sum 'H4 F3 N2 O Sb'
_cod_database_code 1008257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.021 -0.0067 -0.0079 0.0176 -0.0039 0.0233
F1 0.0385 -0.0114 0.0645 0.0167 -0.016 0.115
F2 0.0407 -0.032 0.0309 0.0323 -0.0166 0.0324
F3 0.0217 0.0279 -0.0189 0.0452 0.0444 0.0482
O1 0.0483 -0.0061 -0.0084 0.0143 -0.0002 0.0346
C1 0.0407 0.0079 0.0206 0.0203 -0.0155 0.0311
N1 0.042 0.0149 0.0078 0.0277 0.0293 0.0791
N2 0.1464 0.1343 0.0053 0.0565 -0.0099 0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb3+ 4 a 0.40878(9) 0.09025(9) 0.5 1. 0 d
F1 F1- 4 a 0.637(1) 0.681(1) 0.976(5) 1. 0 d
F2 F1- 4 a 0.359(1) 0.126(1) 0.756(2) 1. 0 d
F3 F1- 4 a 0.114(1) 0.856(1) 0.564(2) 1. 0 d
O1 O2- 4 a 0.489(2) 0.835(1) 0.683(2) 1. 0 d
C1 C4+ 4 a 0.554(3) 0.309(2) 0.129(3) 1. 0 d
N1 N3- 4 a 0.165(3) 0.617(2) 0.229(4) 1. 2 d
N2 N3- 4 a 0.991(4) 0.621(2) 0.980(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
N3- -3.000
|
1008258.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008258
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM COBALT(III) OXIDE'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.796(3)
_cell_length_b 3.796(3)
_cell_length_c 12.447(5)
_cell_volume 179.4
_cod_database_code 1008258
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
Sr1 Sr2+ 4 e 0. 0. 0.361(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.361(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.163(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008259.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008259
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM COBALT(III) OXIDE'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.799(3)
_cell_length_b 3.799(3)
_cell_length_c 12.454(5)
_cell_volume 179.7
_cod_database_code 1008259
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
Sr1 Sr2+ 4 e 0. 0. 0.360(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.360(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.164(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008260.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008260
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM COBALT(III) OXIDE'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.806(3)
_cell_length_b 3.806(3)
_cell_length_c 12.500(5)
_cell_volume 181.1
_cod_database_code 1008260
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
Sr1 Sr2+ 4 e 0. 0. 0.359(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.359(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.163(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008261.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008261
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM COBALT(III) OXIDE'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.807(3)
_cell_length_b 3.807(3)
_cell_length_c 12.520(5)
_cell_volume 181.5
_cod_database_code 1008261
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
Sr1 Sr2+ 4 e 0. 0. 0.359(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.359(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.163(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008262.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008262
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM(III) COBALT(III) oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.811(3)
_cell_length_b 3.811(3)
_cell_length_c 12.554(5)
_cell_volume 182.3
_cod_database_code 1008262
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
Sr1 Sr2+ 4 e 0. 0. 0.359(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.359(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.164(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008263.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008263
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM TETRAOXOCOBALTATE'
_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 3.817(3)
_cell_length_b 3.817(3)
_cell_length_c 12.600(5)
_cell_volume 183.6
_cod_database_code 1008263
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
Sr1 Sr2+ 4 e 0. 0. 0.359(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.359(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.164(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008264.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008264
loop_
_publ_author_name
'Demazeau, G'
'Courbin, P'
'le, Flem G'
'Pouchard, M'
'Hagenmueller, P'
'Soubeyroux, J L'
'Main, I G'
'Robins, G A'
_publ_section_title
;
Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion
de la structure electronique du cobalt trivalent
;
_journal_coden_ASTM NJCHD4
_journal_name_full 'Nouveau Journal de Chimie'
_journal_page_first 171
_journal_page_last 174
_journal_volume 3
_journal_year 1979
_chemical_formula_structural 'SR LA CO O4'
_chemical_formula_sum 'Co La O4 Sr'
_chemical_name_systematic 'STRONTIUM LANTHANUM TETRAOXOCOBALTATE'
_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 3.824(3)
_cell_length_b 3.824(3)
_cell_length_c 12.659(5)
_cell_volume 185.1
_cod_database_code 1008264
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
Sr1 Sr2+ 4 e 0. 0. 0.359(2) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.359(2) 0.5 0 d
Co1 Co3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.165(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Co3+ 3.000
O2- -2.000
|
1008265.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008265
loop_
_publ_author_name
'Fruchart, D'
'Commandre, M'
'Sauvage, D'
'Rouault, A'
'Tellgren, R'
_publ_section_title
;
Structural and activation process studies of Fe-Ti-like hydride
compounds
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 55
_journal_page_last 63
_journal_paper_doi 10.1016/0022-5088(80)90073-9
_journal_volume 74
_journal_year 1980
_chemical_formula_structural 'FE0.9 MN0.1 TI D1.28'
_chemical_formula_sum 'D1.28 Fe0.9 Mn0.1 Ti'
_chemical_name_systematic
;
IRON MANGANESE TITANIUM DEUTERIDE (0.9/0.1/1/1.3) - $-BETA
;
_space_group_IT_number 28
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 28
_symmetry_space_group_name_Hall 'P -2c 2'
_symmetry_space_group_name_H-M 'P 2 c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 2.995(3)
_cell_length_b 4.531(1)
_cell_length_c 4.397(2)
_cell_volume 59.7
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'D1.28 Fe.9 Mn.1 Ti'
_cod_database_code 1008265
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 c .000(1) 0.694(2) 0.25 0.9 0 d
Mn1 Mn0 2 c .000(1) 0.694(2) 0.25 0.1 0 d
Ti1 Ti0 2 c 0.500(2) 0.249(2) 0.25 1. 0 d
D1 D0 2 a 0.037(15) 0. 0. 0.97(3) 0 d
D2 D0 2 c 0.55(5) 0.737(10) 0.25 0.31(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Mn0 0.000
Ti0 0.000
D0 0.000
|
1008266.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008266
loop_
_publ_author_name
'Fruchart, D'
'Commandre, M'
'Sauvage, D'
'Rouault, A'
'Tellgren, R'
_publ_section_title
;
Structural and activation process studies of Fe-Ti-like hydride
compounds
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 55
_journal_page_last 63
_journal_paper_doi 10.1016/0022-5088(80)90073-9
_journal_volume 74
_journal_year 1980
_chemical_formula_structural 'FE0.9 MN0.1 TI D1.69'
_chemical_formula_sum 'D1.69 Fe0.9 Mn0.1 Ti'
_chemical_name_systematic
;
IRON MANGANESE TITANIUM DEUTERIDE (0.9/0.1/1/1.7) - $-GAMMA
;
_space_group_IT_number 10
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 10
_symmetry_space_group_name_Hall '-P 2y'
_symmetry_space_group_name_H-M 'P 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 97.14(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.714(2)
_cell_length_b 2.837(2)
_cell_length_c 4.714(3)
_cell_volume 62.6
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'D1.69 Fe.9 Mn.1 Ti'
_cod_database_code 1008266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 m 0.181(3) 0. 0.744(4) 0.9 0 d
Mn1 Mn0 2 m 0.181(3) 0. 0.744(4) 0.1 0 d
Ti1 Ti0 2 n 0.266(5) 0.5 0.239(5) 1. 0 d
D1 D0 1 a 0. 0. 0. 0.96(2) 0 d
D2 D0 1 d 0.5 0. 0. 0.96(2) 0 d
D3 D0 1 g 0.5 0. 0.5 0.76(2) 0 d
D4 D0 1 f 0. 0.5 0.5 0.69(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Mn0 0.000
Ti0 0.000
D0 0.000
|
1008267.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008267.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008267
loop_
_publ_author_name
'Bochu, B'
'Buevoz, J L'
'Chenavas, J'
'Collomb, A'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Bond lengths in (Ca Mn~3~) (Mn~4~) O~12~. A new Jahn-Teller distortion
of Mn^3+^ octahedra
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 133
_journal_page_last 138
_journal_paper_doi 10.1016/0038-1098(80)90668-7
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'CA MN7 O12'
_chemical_formula_sum 'Ca Mn7 O12'
_chemical_name_systematic
;
CALCIUM HEXAMANGANESE(III) MANGANESE(IV) DODECAOXIDE
;
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 10.4414(4)
_cell_length_b 10.4414(4)
_cell_length_c 6.3433(4)
_cell_volume 598.9
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008267
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 3 a 0. 0. 0. 1. 0 d
Mn1 Mn3+ 9 e 0.5 0. 0. 1. 0 d
Mn2 Mn3+ 9 d 0.5 0. 0.5 1. 0 d
Mn3 Mn4+ 3 b 0. 0. 0.5 1. 0 d
O1 O2- 18 f 0.2226(5) 0.2731(5) 0.0814(5) 1. 0 d
O2 O2- 18 f 0.34219(5) 0.5221(4) 0.3410(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mn3+ 3.000
Mn4+ 4.000
O2- -2.000
|
1008268.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008268
loop_
_publ_author_name
'Dance, J M'
'Kerkouri, N'
'Soubeyroux, J L'
'Darriet, J'
'Tressaud, A'
_publ_section_title
;
Cationic substitutions in fluorides of hexagonal Perovskite type. III.
The Cs Ni~1-x~ Cd~x~ F3 system. Crystal chemistry and trimeric magnetic
interactions in Cs Ni~.75~ Cd~.25~ F~3~
;
_journal_coden_ASTM MLETDJ
_journal_name_full 'Materials Letters'
_journal_page_first 49
_journal_page_last 52
_journal_paper_doi 10.1016/0167-577X(82)90004-0
_journal_volume 1
_journal_year 1982
_chemical_formula_structural 'Cs4 Ni3 Cd F12'
_chemical_formula_sum 'Cd Cs4 F12 Ni3'
_chemical_name_systematic 'Tetracaesium trinickel cadmium fluoride'
_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 6.21(8)
_cell_length_b 6.21(8)
_cell_length_c 30.0(7)
_cell_volume 1001.9
_refine_ls_R_factor_all 0.068
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008268
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
Cd1 Cd2+ 3 a 0. 0. 0. 1. 0 d
Ni1 Ni2+ 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni2+ 6 c 0. 0. 0.4090(8) 1. 0 d
Cs1 Cs1+ 6 c 0. 0. 0.1313(11) 1. 0 d
Cs2 Cs1+ 6 c 0. 0. 0.2824(11) 1. 0 d
F1 F1- 18 h 0.1435(12) -0.1435(12) 0.4561(5) 1. 0 d
F2 F1- 18 h 0.1627(12) -0.1627(12) 0.6262(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Ni2+ 2.000
Cs1+ 1.000
F1- -1.000
|
1008269.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008269
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Mikou, A'
'Pezat, M'
'Darriet, B'
_publ_section_title
;
Etude structurale du systeme Mg~2~Ni-H~2~ III- la variete monoclinique
de Mg~2~ Ni H~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1119
_journal_page_last 1128
_journal_paper_doi 10.1016/0025-5408(84)90061-8
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni H4'
_chemical_formula_sum 'H4 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel hydride (2/1/4)'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'I -2ya'
_symmetry_space_group_name_H-M 'I 1 a 1'
_cell_angle_alpha 90
_cell_angle_beta 93.23
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.197
_cell_length_b 6.403
_cell_length_c 6.489
_cell_volume 547.5
_refine_ls_R_factor_all 0.098
_cod_database_code 1008269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 4 a 0.2512(30) 0.4674(42) 0.0789(36) 1. 0 d
Ni2 Ni0 4 a 0. 0. 0. 1. 0 d
Mg1 Mg0 4 a 0.1340(75) 0.2551(89) 0.3364(256) 1. 0 d
Mg2 Mg0 4 a 0.1586(67) 0.7804(111) 0.3634(79) 1. 0 d
Mg3 Mg0 4 a 0.3527(62) 0.2332(89) 0.2959(82) 1. 0 d
Mg4 Mg0 4 a 0.3786(53) 0.7319(113) 0.4343(164) 1. 0 d
H1 H0 4 a 0.1197(102) 0.2803(117) 0.0985(338) 0.6667 0 d
H2 H0 4 a 0.0804(71) 0.7327(150) 0.0320(164) 0.6667 0 d
H3 H0 4 a 0.4479(49) 0.3063(137) 0.1337(125) 0.6667 0 d
H4 H0 4 a 0.4130(75) 0.7304(111) 0.1433(260) 0.6667 0 d
H5 H0 4 a 0.0051(49) 0.6994(141) 0.2466(102) 0.6667 0 d
H6 H0 4 a -0.0060(82) 0.2761(143) 0.3151(197) 0.6667 0 d
H7 H0 4 a 0.2733(73) 0.2543(120) 0.4209(143) 0.6667 0 d
H8 H0 4 a 0.2936(72) 0.7875(115) 0.4022(148) 0.6667 0 d
H9 H0 4 a 0.1319(92) -0.0284(156) 0.2659(133) 0.6667 0 d
H10 H0 4 a 0.1538(46) 0.5512(162) 0.4379(82) 0.6667 0 d
H11 H0 4 a 0.3813(94) 0.0180(129) 0.2297(115) 0.6667 0 d
H12 H0 4 a 0.3864(35) 0.4430(114) 0.4879(87) 0.6667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
H0 0.000
|
1008270.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008270
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of Te(O H)~6~ * 2 K N O~3~ * 2 H~2~ O: an addition
compound of telluric acid
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 247
_journal_page_last 252
_journal_volume 167
_journal_year 1984
_chemical_formula_structural 'Te (O H)6 K2 (N O3)2 (H2 O)2'
_chemical_formula_sum 'H10 K2 N2 O14 Te'
_chemical_name_systematic 'Telluric acid dipotassium nitrate dihydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 100.14
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.34(1)
_cell_length_b 7.160(5)
_cell_length_c 6.939(5)
_cell_volume 652.4
_refine_ls_R_factor_all 0.023
_cod_database_code 1008270
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-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
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
K1 K1+ 4 e 0.15917(5) -0.0194(1) 0.49110(9) 1. 0 d
O1 O2- 4 e 0.4418(2) 0.2844(3) 0.8585(3) 1. 0 d
O2 O2- 4 e 0.4740(2) 0.4003(3) 0.2417(3) 1. 0 d
O3 O2- 4 e 0.1315(2) 0.1151(3) 0.0551(4) 1. 0 d
O4 O2- 4 e 0.3380(2) 0.1207(4) 0.4031(5) 1. 0 d
O5 O2- 4 e 0.1508(3) 0.3260(4) 0.6421(5) 1. 0 d
O6 O2- 4 e 0.0442(2) 0.5143(4) 0.7445(4) 1. 0 d
O7 O2- 4 e 0.2827(2) -0.0080(5) 0.8644(4) 1. 0 d
N1 N5+ 4 e 0.3806(2) -0.0139(4) 0.3419(4) 1. 0 d
H1 H1+ 4 e 0.991(4) 0.302(7) 0.806(7) 1. 0 d
H2 H1+ 4 e 0.473(3) 0.294(7) 0.240(7) 1. 0 d
H3 H1+ 4 e 0.189(5) 0.075(9) 0.983(9) 1. 0 d
H4 H1+ 4 e 0.188(4) 0.395(8) 0.133(8) 1. 0 d
H5 H1+ 4 e 0.331(4) 0.094(9) 0.869(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1008271.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008271
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 307
_journal_page_last 319
_journal_paper_doi 10.1016/0022-5088(84)90229-7
_journal_volume 99
_journal_year 1984
_chemical_formula_structural 'Ti1.2 Mn1.8 D3.13'
_chemical_formula_sum 'D3.13 Mn1.8 Ti1.2'
_chemical_name_systematic 'Titanium manganese deuteride (1.2/1.8/3.1)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.271
_cell_length_b 5.271
_cell_length_c 8.579
_cell_volume 206.4
_refine_ls_R_factor_all 0.023
_cod_database_code 1008271
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.442(2) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.826(1) 0.652(1) 0.25 1. 0 d
D1 D0 24 l 0.0397(4) 0.343(1) 0.552(1) 0.223(4) 0 d
D2 D0 12 k 0.462(1) 0.924(1) 0.625(1) 0.386(8) 0 d
D3 D0 6 h 0.451(1) 0.902(1) 0.25 0.220(5) 0 d
D4 D0 6 h 0.214(1) 0.428(1) 0.25 0.204(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
|
1008272.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008272
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 307
_journal_page_last 319
_journal_paper_doi 10.1016/0022-5088(84)90229-7
_journal_volume 99
_journal_year 1984
_chemical_formula_structural 'Ti1.2 Mn1.8 D3.01'
_chemical_formula_sum 'D3.01 Mn1.8 Ti1.2'
_chemical_name_systematic 'Titanium manganese deuteride (1.2/1.8/3.01)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.258
_cell_length_b 5.258
_cell_length_c 8.577
_cell_volume 205.4
_refine_ls_R_factor_all 0.02
_cod_database_code 1008272
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.439(1) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.834(1) 0.668(1) 0.25 1. 0 d
D1 D0 24 l 0.0400(4) 0.333(2) 0.552(1) 0.200(6) 0 d
D2 D0 12 k 0.466(1) 0.932(1) 0.614(1) 0.392(8) 0 d
D3 D0 6 h 0.451(1) 0.902(1) 0.25 0.236(4) 0 d
D4 D0 6 h 0.214(1) 0.428(1) 0.25 0.188(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
|
1008273.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008273
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 307
_journal_page_last 319
_journal_paper_doi 10.1016/0022-5088(84)90229-7
_journal_volume 99
_journal_year 1984
_chemical_formula_structural 'Ti1.2 Mn1.8 D3'
_chemical_formula_sum 'D3 Mn1.8 Ti1.2'
_chemical_name_systematic 'Titanium manganese deuteride (1.2/1.8/3)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.257
_cell_length_b 5.257
_cell_length_c 8.576
_cell_volume 205.3
_refine_ls_R_factor_all 0.029
_cod_database_code 1008273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.436(1) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.840(1) 0.680(1) 0.25 1. 0 d
D1 D0 24 l 0.0397(4) 0.324(2) 0.552(1) 0.193(6) 0 d
D2 D0 12 k 0.468(1) 0.936(1) 0.609(1) 0.400(8) 0 d
D3 D0 6 h 0.451(1) 0.902(1) 0.25 0.240(4) 0 d
D4 D0 6 h 0.214(1) 0.428(1) 0.25 0.188(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
|
1008274.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008274
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 307
_journal_page_last 319
_journal_paper_doi 10.1016/0022-5088(84)90229-7
_journal_volume 99
_journal_year 1984
_chemical_formula_structural 'Ti1.2 Mn1.8 D3.02'
_chemical_formula_sum 'D3.02 Mn1.8 Ti1.2'
_chemical_name_systematic 'Titanium manganese deuteride (1.2/1.8/3.02)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.254
_cell_length_b 5.254
_cell_length_c 8.572
_cell_volume 204.9
_refine_ls_R_factor_all 0.076
_cod_database_code 1008274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.438(4) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.846(2) 0.692(2) 0.25 1. 0 d
D1 D0 24 l 0.053(10) 0.307(6) 0.543(6) 0.179(7) 0 d
D2 D0 12 k 0.470(3) 0.940(3) 0.602(3) 0.458(4) 0 d
D3 D0 6 h 0.451(1) 0.902(1) 0.25 0.224(4) 0 d
D4 D0 6 h 0.214(1) 0.428(1) 0.25 0.204(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
|
1008275.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008275
loop_
_publ_author_name
'Fruchart, D'
'Soubeyroux, J L'
'Hempelmann, R'
_publ_section_title
;
Neutron diffraction in Ti~1.2~ Mn~1.8~ deuteride. Structural and
magnetic aspects
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 307
_journal_page_last 319
_journal_paper_doi 10.1016/0022-5088(84)90229-7
_journal_volume 99
_journal_year 1984
_chemical_formula_structural 'Ti1.2 Mn1.8 D3.13'
_chemical_formula_sum 'D3.13 Mn1.8 Ti1.2'
_chemical_name_systematic 'Titanium manganese deuteride (1.2/1.8/3.13)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.254
_cell_length_b 5.254
_cell_length_c 8.572
_cell_volume 204.9
_refine_ls_R_factor_all 0.031
_cod_database_code 1008275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 f 0.3333 0.6667 0.4357(14) 1. 0 d
Ti2 Ti0 2 a 0. 0. 0. 0.4 0 d
Mn1 Mn0 2 a 0. 0. 0. 0.6 0 d
Mn2 Mn0 6 h 0.8433(8) 0.6866(8) 0.25 1. 0 d
D1 D0 24 l 0.0492(34) 0.3093(21) 0.5478(24) 0.183(6) 0 d
D2 D0 12 k 0.4700(9) 0.9400(9) 0.6050(13) 0.456(12) 0 d
D3 D0 6 h 0.451 0.902 0.25 0.26 0 d
D4 D0 6 h 0.214 0.428 0.25 0.184 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Mn0 0.000
D0 0.000
|
1008276.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008276.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008276
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
_publ_section_title
;
Mise en evidence d'un desordre statistique dans les structures
chalcogenoiodures d'etain et d'antimoine.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 833
_journal_page_last 913
_journal_volume 55
_journal_year 1984
_chemical_formula_structural 'Sn2 Sb S2 I3'
_chemical_formula_sum 'I3 S2 Sb Sn2'
_chemical_name_systematic 'Ditin antimony disulfide triiodide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.250(1)
_cell_length_b 13.990(3)
_cell_length_c 16.380(3)
_cell_volume 973.9
_refine_ls_R_factor_all 0.035
_cod_database_code 1008276
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
I1 0.0136(3) 0. 0. 0.0150(3) -0.0032(4) 0.0119(3)
I2 0.0123(5) 0. 0. 0.0120(4) 0. 0.0125(4)
S1 0.0195(13) 0. 0. 0.0071(9) 0.001(1) 0.0078(8)
Sn1 0.0221(5) 0. 0. 0.0298(4) -0.0042(5) 0.0185(4)
Sb1 0.0187(7) 0. 0. 0.0215(16) -0.0084(9) 0.027(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I1- 8 f 0. 0.44081(5) 0.12205(4) 1. 0 d
I2 I1- 4 c 0. 0.14389(6) 0.25 1. 0 d
S1 S2- 8 f 0. 0.7275(2) 0.0803(1) 1. 0 d
Sn1 Sn2+ 8 f 0. 0.13299(6) 0.01789(5) 1. 0 d
Sb1 Sb3+ 8 f 0. 0.7987(1) 0.23409(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1- -1.000
S2- -2.000
Sn2+ 2.000
Sb3+ 3.000
|
1008277.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008277
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
_publ_section_title
;
Mise en evidence d'un desordre statistique dans les structures
chalcogenoiodures d'etain et d'antimoine.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 83
_journal_page_last 91
_journal_paper_doi 10.1016/0022-4596(84)90250-0
_journal_volume 55
_journal_year 1984
_chemical_formula_structural 'Sn2 Sb S2 I3'
_chemical_formula_sum 'I3 S2 Sb Sn2'
_chemical_name_systematic 'Ditin antimony disulfide triiodide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.275(1)
_cell_length_b 14.059(3)
_cell_length_c 16.465(3)
_cell_volume 989.6
_refine_ls_R_factor_all 0.053
_cod_database_code 1008277
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
I1 0.0190(7) 0. 0. 0.0195(7) -0.0025(6) 0.0172(6)
I2 0.0163(10) 0. 0. 0.0185(11) 0. 0.0176(8)
S1 0.024(2) 0. 0. 0.010(2) 0.001(2) 0.010(2)
Sn1 0.0298(1) 0. 0. 0.0332(11) -0.0002(8) 0.0273(8)
Sb1 0.028(1) 0. 0. 0.031(2) -0.006(1) 0.030(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
I1 I1- 8 f 0. 0.4408(1) 0.12192(8) 1. 0 d
I2 I1- 4 c 0. 0.1444(2) 0.25 1. 0 d
S1 S2- 8 f 0. 0.7283(4) 0.0797(3) 1. 0 d
Sn1 Sn2+ 8 f 0. 0.1334(1) 0.0182(1) 1. 0 d
Sb1 Sb3+ 8 f 0. 0.7985(3) 0.2337(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1- -1.000
S2- -2.000
Sn2+ 2.000
Sb3+ 3.000
|
1008278.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008278
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
_publ_section_title
;
Mise en evidence d'un desordre statistique dans les structures
chalcogenoiodures d'etain et d'antimoine.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 83
_journal_page_last 91
_journal_paper_doi 10.1016/0022-4596(84)90250-0
_journal_volume 55
_journal_year 1984
_chemical_formula_structural 'Sn2 Sb Se2 I3'
_chemical_formula_sum 'I3 Sb Se2 Sn2'
_chemical_name_systematic 'Ditin antimony diselenide triiodide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.298(3)
_cell_length_b 14.085(5)
_cell_length_c 17.222(8)
_cell_volume 1042.6
_refine_ls_R_factor_all 0.044
_cod_database_code 1008278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
I1 0.0217(6) 0. 0. 0.0287(5) -0.0081(8) 0.0260(5)
I2 0.0195(8) 0. 0. 0.0297(8) 0. 0.0233(7)
Se1 0.0223(8) 0. 0. 0.0224(7) -0.001(1) 0.0134(7)
Sn1 0.0301(8) 0. 0. 0.0479(8) 0.006(1) 0.0339(7)
Sb1 0.035(1) 0. 0. 0.046(1) -0.019(2) 0.037(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
I1 I1- 8 f 0. 0.44217(8) 0.12365(7) 1. 0 d
I2 I1- 4 c 0. 0.1480(1) 0.25 1. 0 d
Se1 Se2- 8 f 0. 0.7235(1) 0.08265(9) 1. 0 d
Sn1 Sn2+ 8 f 0. 0.1289(1) 0.012330(8) 1. 0 d
Sb1 Sb3+ 8 f 0. 0.8007(2) 0.2339(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1- -1.000
Se2- -2.000
Sn2+ 2.000
Sb3+ 3.000
|
1008279.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008279
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
_publ_section_title
;
Mise en evidence d'un desordre statistique dans les structures
chalcogenoiodures d'etain et d'antimoine.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 83
_journal_page_last 91
_journal_paper_doi 10.1016/0022-4596(84)90250-0
_journal_volume 55
_journal_year 1984
_chemical_formula_structural 'Sn3 Sb Se2 I5'
_chemical_formula_sum 'I5 Sb Se2 Sn3'
_chemical_name_systematic 'Tritin antimony diselenide pentaiodide'
_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 96.03(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.166(4)
_cell_length_b 4.342(1)
_cell_length_c 12.149(3)
_cell_volume 743.1
_refine_ls_R_factor_all 0.034
_cod_database_code 1008279
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_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
I1 0.0265(7) 0. 0.003 0.0272(8) 0. 0.0232(7)
I2 0.0289(7) 0. 0.012 0.0242(8) 0. 0.0271(7)
I3 0.0221(10) 0. -0.003 0.0228(10) 0. 0.0266(9)
Se1 0.0179(10) 0. 0.007 0.0275(10) 0. 0.0169(10)
Sn1 0.0407(10) 0. 0.014 0.0387(11) 0. 0.0346(9)
Sn2 0.054(2) 0. -0.002 0.045(2) 0. 0.053(3)
Sb1 0.054(2) 0. -0.002 0.045(2) 0. 0.053(3)
Sn3 0.057(2) 0. 0.007 0.045(2) 0. 0.049(2)
Sb2 0.057(2) 0. 0.007 0.045(2) 0. 0.049(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
I1 I1- 4 i 0.0399(1) 0. 0.3309(1) 1. 0 d
I2 I1- 4 i 0.3043(1) 0. 0.1335(1) 1. 0 d
I3 I1- 2 a 0. 0. 0. 1. 0 d
Se1 Se2- 4 i 0.2353(2) 0. 0.6206(2) 1. 0 d
Sn1 Sn2+ 4 i 0.3673(1) 0. 0.4811(2) 1. 0 d
Sn2 Sn2+ 4 i 0.3480(5) 0. 0.8355(5) 0.25 0 d
Sb1 Sb3+ 4 i 0.3480(5) 0. 0.8355(5) 0.25 0 d
Sn3 Sn2+ 4 i 0.3542(5) 0. 0.8893(5) 0.25 0 d
Sb2 Sb3+ 4 i 0.3542(5) 0. 0.8893(5) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I1- -1.000
Se2- -2.000
Sn2+ 2.000
Sb3+ 3.000
|
1008280.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 04:19:24 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008280.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008280
loop_
_publ_author_name
'Labeau, M.'
'Grey, I. E.'
'Coubert, J. C.'
'Chenevas, J.'
'Collomb, A.'
'Guitel, J. C.'
_publ_section_title
;
The structure of the a-cation deficient Perovskite U Nb~4~ O~12~
;
_journal_coden_ASTM ASBSDK
_journal_issue 1
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 33
_journal_page_last 41
_journal_paper_doi 10.1107/S0108768185001549
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'U Nb4 O12'
_chemical_formula_sum 'Nb4 O12 U'
_chemical_name_systematic 'Uranium tetraniobium oxide'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.424(2)
_cell_length_b 7.712(1)
_cell_length_c 15.592(1)
_cell_volume 1854.7
_refine_ls_R_factor_all 0.22
_cod_database_code 1008280
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U4+ 2 a 0. 0. 0. 0.88(2) 0 d
U2 U4+ 2 ? 0. 0.5 0. 0.96(2) 0 d
U3 U4+ 4 e 0.2591(8) 0. 0. 0.55(2) 0 d
U4 U4+ 4 f 0.2576(13) 0.5 0. 0.46(3) 0 d
U5 U4+ 4 e 0.490(2) 0. 0. 0.06(1) 0 d
U6 U4+ 4 f 0.486(2) 0.5 0. 0.06(1) 0 d
Nb1 Nb5+ 16 o 0.1257(4) 0.2521(113) 0.1352(1) 1. 0 d
Nb2 Nb5+ 16 o 0.3803(3) 0.2640(7) 0.1251(2) 1. 0 d
O1 O2- 8 m 0.384(4) 0. 0.098(4) 1. 0 d
O2 O2- 8 m 0.149(4) 0. 0.364(3) 1. 0 d
O3 O2- 8 m 0.093(4) 0. 0.136(3) 1. 0 d
O4 O2- 8 m 0.369(5) 0. 0.404(3) 1. 0 d
O5 O2- 8 n 0.362(3) 0.285(5) 0. 1. 0 d
O6 O2- 8 l 0. 0.227(7) 0.391(3) 1. 0 d
O7 O2- 8 n 0.135(3) 0.185(6) 0. 1. 0 d
O8 O2- 8 l 0. 0.287(7) 0.100(3) 1. 0 d
O9 O2- 16 o 0.247(2) 0.214(6) 0.131(3) 1. 0 d
O10 O2- 16 o 0.137(4) 0.291(5) 0.253(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1008281.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008281
loop_
_publ_author_name
'Labeau, M'
'Grey, I E'
'Coubert, J C'
'Chenevas, J'
'Collomb, A'
'Guitel, J C'
_publ_section_title
;
The structure of the a-cation deficient Perovskite U Nb~4~ O~12~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 33
_journal_page_last 41
_journal_volume 41
_journal_year 1985
_chemical_formula_structural '(U Nb4 O12).5'
_chemical_formula_sum 'Nb2 O6 U0.5'
_chemical_name_systematic 'Uranium(IV) tetraniobium oxide'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.856
_cell_length_b 3.856(1)
_cell_length_c 7.796(1)
_cell_volume 115.9
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'Nb2 O6 U.5'
_cod_database_code 1008281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U4+ 1 a 0. 0. 0. 0.5 0 d
Nb1 Nb5+ 2 h 0.5 0.5 0.2611(6) 1. 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 4 i 0. 0.5 0.2285(31) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1008282.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008282
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and crystal structure of Mg~2~ Pt O~4~ and Zn~2~ Pt O~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 39
_journal_page_last 44
_journal_paper_doi 10.1016/0025-5408(69)90014-2
_journal_volume 4
_journal_year 1969
_chemical_formula_structural 'Mg2 Pt O4'
_chemical_formula_sum 'Mg2 O4 Pt'
_chemical_name_systematic 'Magnesium platinum oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.521
_cell_length_b 8.521
_cell_length_c 8.521
_cell_volume 618.7
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1008282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 8 a 0. 0. 0. 1. 0 d
Mg2 Mg2+ 16 d 0.625 0.625 0.625 0.5 0 d
Pt1 Pt4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.385 0.385 0.385 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1008283.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008283.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008283
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and crystal structure of Mg~2~ Pt O~4~ and Zn~2~ Pt O~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 39
_journal_page_last 44
_journal_paper_doi 10.1016/0025-5408(69)90014-2
_journal_volume 4
_journal_year 1969
_chemical_formula_structural 'Zn2 Pt O4'
_chemical_formula_sum 'O4 Pt Zn2'
_chemical_name_systematic 'Zinc platinum oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.549
_cell_length_b 8.549
_cell_length_c 8.549
_cell_volume 624.8
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1008283
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.5 0 d
Pt1 Pt4+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.385 0.385 0.385 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1008284.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008284
loop_
_publ_author_name
'Ben Yaich, H'
'Jegaden, J C'
'Potel, M'
'Sergent, M'
'Rastogi, A K'
'Tournier, R'
_publ_section_title
;
Nouveaux chalcogenures et chalcohalogenures a clusters tetraedriques
Nb~4~ ou Ta~4~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 9
_journal_page_last 22
_journal_paper_doi 10.1016/0022-5088(84)90384-9
_journal_volume 102
_journal_year 1984
_chemical_formula_structural 'Nb4 Se4 I4'
_chemical_formula_sum 'I4 Nb4 Se4'
_chemical_name_systematic 'Tetrakis(niobium selenide iodide)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.76
_cell_length_b 10.76
_cell_length_c 10.76
_cell_volume 1245.8
_refine_ls_R_factor_all 0.036
_cod_database_code 1008284
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb3+ 16 e 0.4019(3) 0.4019(3) 0.4019(3) 1. 0 d
Se1 Se2- 16 e 0.6225(3) 0.6225(3) 0.6225(3) 1. 0 d
I1 I1- 16 e 0.1266(2) 0.1266(2) 0.1266(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb3+ 3.000
Se2- -2.000
I1- -1.000
|
1008285.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008285
loop_
_publ_author_name
'Darriet, B'
'Soubeyroux, J L'
'Pezat, M'
'Fruchart, D'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 162
_journal_paper_doi 10.1016/0022-5088(84)90374-6
_journal_volume 103
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D.30'
_chemical_formula_sum 'D0.3 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel deuteride (2/1/.3)'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.256
_cell_length_b 5.256
_cell_length_c 13.435
_cell_volume 321.4
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'D.3 Mg2 Ni'
_cod_database_code 1008285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
Mg1 Mg0 6 f 0.5 0. 0.119(2) 1. 0 d
Mg2 Mg0 6 i 0.160(6) 0.320(12) 0. 1. 0 d
D1 D0 6 h 0.283(62) 0. 0.5 0.13(4) 0 d
D2 D0 6 f 0.5 0. 0.183(15) 0.16(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
D0 0.000
|
1008286.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008286
loop_
_publ_author_name
'Darriet, B'
'Soubeyroux, J L'
'Pezat, M'
'Fruchart, D'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 162
_journal_paper_doi 10.1016/0022-5088(84)90374-6
_journal_volume 103
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D.30'
_chemical_formula_sum 'D0.3 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel deuteride (2/1/.3)'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.256
_cell_length_b 5.256
_cell_length_c 13.435
_cell_volume 321.4
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'D.3 Mg2 Ni'
_cod_database_code 1008286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
Mg1 Mg0 6 f 0.5 0. 0.122(2) 1. 0 d
Mg2 Mg0 6 i 0.156(4) 0.312(8) 0. 1. 0 d
D1 D0 12 k 0.481(18) 0.290(21) 0.509(10) 0.13(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
D0 0.000
|
1008287.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008287.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008287
loop_
_publ_author_name
'Darriet, B'
'Soubeyroux, J L'
'Pezat, M'
'Fruchart, D'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 162
_journal_paper_doi 10.1016/0022-5088(84)90374-6
_journal_volume 103
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D.30'
_chemical_formula_sum 'D0.3 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel deuteride (2/1/.3)'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.256
_cell_length_b 5.256
_cell_length_c 13.435
_cell_volume 321.4
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'D.3 Mg2 Ni'
_cod_database_code 1008287
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 3 b 0. 0. 0.5 1. 0 d
Ni2 Ni0 3 d 0.5 0. 0.5 1. 0 d
Mg1 Mg0 6 f 0.5 0. 0.123(1) 1. 0 d
Mg2 Mg0 6 i 0.158(4) 0.316(8) 0. 1. 0 d
D1 D0 12 k 0.32(2) 0.20(2) 0.540(12) 0.05(7) 0 d
D2 D0 6 j 0.670(11) 0.340(22) 0.5 0.135(20) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
D0 0.000
|
1008288.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008288
loop_
_publ_author_name
'Darriet, B'
'Soubeyroux, J L'
'Pezat, M'
'Fruchart, D'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 162
_journal_paper_doi 10.1016/0022-5088(84)90374-6
_journal_volume 103
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D4'
_chemical_formula_sum 'D4 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel deuteride (2/1/4)'
_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 6.5247(3)
_cell_length_b 6.5247(3)
_cell_length_c 6.5247(3)
_cell_volume 277.8
_refine_ls_R_factor_all 0.083
_cod_database_code 1008288
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
D1 8.5(10) 0. 0. 7.4(5) 10.4(7) 7.4(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
Ni1 Ni0 4 a 0. 0. 0. 1. 0 d
Mg1 Mg0 8 c 0.25 0.25 0.25 1. 0 d
D1 D0 48 h 0.215(4) 0.215(4) 0. 0.31 0 d
D2 D0 24 e 0.195(4) 0. 0. 0.04 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
D0 0.000
|
1008289.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008289.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008289
loop_
_publ_author_name
'Darriet, B'
'Soubeyroux, J L'
'Pezat, M'
'Fruchart, D'
_publ_section_title
;
Structural and hydrogen diffusion study in the Mg~2~ Ni H~2~ system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 162
_journal_paper_doi 10.1016/0022-5088(84)90374-6
_journal_volume 103
_journal_year 1984
_chemical_formula_structural 'Mg2 Ni D4'
_chemical_formula_sum 'D4 Mg2 Ni'
_chemical_name_systematic 'Magnesium nickel deuteride (2/1/4)'
_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 6.5247(3)
_cell_length_b 6.5247(3)
_cell_length_c 6.5247(3)
_cell_volume 277.8
_refine_ls_R_factor_all 0.086
_cod_database_code 1008289
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
D2 3.0(5) 0. 0. 6.5(5) 0. 6.5(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
Ni1 Ni0 4 a 0. 0. 0. 1. 0 d
Mg1 Mg0 8 c 0.25 0.25 0.25 1. 0 d
D1 D0 48 h 0.143(4) 0.143(4) 0. 0.08 0 d
D2 D0 24 e 0.245(2) 0. 0. 0.51 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mg0 0.000
D0 0.000
|
1008290.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008290.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008290
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.95 Bi.05 O.05 F1.95'
_chemical_formula_sum 'Bi0.05 F1.95 O0.05 Pb0.95'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.95/.05/.05/1.95)
;
_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 5.9475
_cell_length_b 5.9475
_cell_length_c 5.9475
_cell_volume 210.4
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Bi.05 F1.95 O.05 Pb.95'
_cod_database_code 1008290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.95 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.008 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.024 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.949 0 d
O2 O2- 48 i 0.5 0.299(25) 0.299(25) 0.0001 0 d
F2 F1- 48 i 0.5 0.299(25) 0.299(25) 0.0044 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008291.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008291
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal data on Zn~3~ Rb~2~ (P~2~ O~7~)~2~ and Co~3~ Rb~2~ (P~2~
O~7~)~2~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 113
_journal_page_last 119
_journal_volume 171
_journal_year 1985
_chemical_formula_structural 'Zn3 Rb2 (P2 O7)2'
_chemical_formula_sum 'O14 P4 Rb2 Zn3'
_chemical_name_systematic 'Trizinc dirubidium diphosphate'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 92.08
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.22(1)
_cell_length_b 7.224(6)
_cell_length_c 7.196(5)
_cell_volume 686.8
_refine_ls_R_factor_all 0.043
_cod_database_code 1008291
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 a 0.09409(8) 0.4927(2) 0.3890(2) 1. 0 d
Rb2 Rb1+ 2 a 0.41692(9) 0.2508(2) 0.9468(2) 1. 0 d
Zn1 Zn2+ 2 a 0.09781(8) 0. 0.2090(2) 1. 0 d
Zn2 Zn2+ 2 a 0.26327(9) 0.6200(2) 0.7920(2) 1. 0 d
Zn3 Zn2+ 2 a 0.38737(10) 0.0898(2) 0.4518(2) 1. 0 d
P1 P5+ 2 a 0.3882(2) 0.5129(4) 0.4328(3) 1. 0 d
P2 P5+ 2 a 0.3103(2) 0.7885(4) 0.1647(3) 1. 0 d
P3 P5+ 2 a 0.1834(2) 0.9842(4) 0.6350(3) 1. 0 d
P4 P5+ 2 a 0.1075(2) 0.2753(4) 0.8883(3) 1. 0 d
O1 O2- 2 a 0.3656(7) 0.508(2) 0.636(1) 1. 0 d
O2 O2- 2 a 0.4909(7) 0.590(2) 0.391(1) 1. 0 d
O3 O2- 2 a 0.3661(13) 0.331(2) 0.338(2) 1. 0 d
O4 O2- 2 a 0.3050(7) 0.651(1) 0.337(1) 1. 0 d
O5 O2- 2 a 0.2009(8) 0.837(2) 0.126(1) 1. 0 d
O6 O2- 2 a 0.3776(9) 0.946(1) 0.225(1) 1. 0 d
O7 O2- 2 a 0.3541(7) 0.684(1) 0.005(1) 1. 0 d
O8 O2- 2 a 0.1679(6) 0.778(1) 0.658(1) 1. 0 d
O9 O2- 2 a 0.1259(7) 0.068(1) 0.471(1) 1. 0 d
O10 O2- 2 a 0.2947(7) 0.040(2) 0.647(1) 1. 0 d
O11 O2- 2 a 0.1304(7) 0.072(1) 0.816(1) 1. 0 d
O12 O2- 2 a 0.0213(8) 0.347(2) 0.767(1) 1. 0 d
O13 O2- 2 a 0.0801(8) 0.236(1) 0.087(1) 1. 0 d
O14 O2- 2 a 0.2008(9) 0.392(1) 0.877(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1008292.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008292
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.85 Bi.15 O.15 F1.85'
_chemical_formula_sum 'Bi0.15 F1.85 O0.15 Pb0.85'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.85/.15/.15/1.85)
;
_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 5.935
_cell_length_b 5.935
_cell_length_c 5.935
_cell_volume 209.1
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'Bi.15 F1.85 O.15 Pb.85'
_cod_database_code 1008292
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.85 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.03 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.07 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.9 0 d
O2 O2- 48 i 0.5 0.324(24) 0.324(25) 0.0004 0 d
F2 F1- 48 i 0.5 0.324(24) 0.324(24) 0.0046 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008293.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008293
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.80 Bi.20 O.20 F1.80'
_chemical_formula_sum 'Bi0.2 F1.8 O0.2 Pb0.8'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.80/.20/.20/1.80)
;
_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 5.9256
_cell_length_b 5.9256
_cell_length_c 5.9256
_cell_volume 208.1
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'Bi.2 F1.8 O.2 Pb.8'
_cod_database_code 1008293
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.8 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.03 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.09 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.86 0 d
O2 O2- 48 i 0.5 0.340(13) 0.340(13) 0.0009 0 d
F2 F1- 48 i 0.5 0.340(13) 0.340(13) 0.0081 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008294.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008294
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.75 Bi.25 O.25 F1.75'
_chemical_formula_sum 'Bi0.25 F1.75 O0.25 Pb0.75'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.75/.25/.25/1.75)
;
_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 5.9183
_cell_length_b 5.9183
_cell_length_c 5.9183
_cell_volume 207.3
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'Bi.25 F1.75 O.25 Pb.75'
_cod_database_code 1008294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.75 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.04 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.12 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.83 0 d
O2 O2- 48 i 0.5 0.348(12) 0.348(12) 0.001 0 d
F2 F1- 48 i 0.5 0.348(12) 0.348(12) 0.009 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008295.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008295
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.70 Bi.30 O.30 F1.70'
_chemical_formula_sum 'Bi0.3 F1.7 O0.3 Pb0.7'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.70/.30/.30/1.70)
;
_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 5.8977
_cell_length_b 5.8977
_cell_length_c 5.8977
_cell_volume 205.1
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Bi.3 F1.7 O.3 Pb.7'
_cod_database_code 1008295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.7 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.05 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.14 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.79 0 d
O2 O2- 48 i 0.5 0.359(8) 0.359(8) 0.0017 0 d
F2 F1- 48 i 0.5 0.359(8) 0.359(8) 0.0093 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008296.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008296
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.65 Bi.35 O.35 F1.65'
_chemical_formula_sum 'Bi0.35 F1.65 O0.35 Pb0.65'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.65/.35/.35/1.65)
;
_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 5.9069
_cell_length_b 5.9069
_cell_length_c 5.9069
_cell_volume 206.1
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Bi.35 F1.65 O.35 Pb.65'
_cod_database_code 1008296
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.65 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.06 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.16 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.76 0 d
O2 O2- 48 i 0.5 0.360(8) 0.360(8) 0.002 0 d
F2 F1- 48 i 0.5 0.360(8) 0.360(8) 0.011 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008297.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008297
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.60 Bi.40 O.40 F1.60'
_chemical_formula_sum 'Bi0.4 F1.6 O0.4 Pb0.6'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.60/.40/.40/1.60)
;
_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 5.9028
_cell_length_b 5.9028
_cell_length_c 5.9028
_cell_volume 205.7
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Bi.4 F1.6 O.4 Pb.6'
_cod_database_code 1008297
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.6 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.07 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.18 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73 0 d
O2 O2- 48 i 0.5 0.361(9) 0.361(9) 0.003 0 d
F2 F1- 48 i 0.5 0.361(9) 0.361(9) 0.012 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008298.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008298
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.55 Bi.45 O.45 F1.55'
_chemical_formula_sum 'Bi0.45 F1.55 O0.45 Pb0.55'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.55/.45/.45/1.55)
;
_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 5.8988
_cell_length_b 5.8988
_cell_length_c 5.8988
_cell_volume 205.3
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'Bi.45 F1.55 O.45 Pb.55'
_cod_database_code 1008298
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.55 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.08 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.69 0 d
O2 O2- 48 i 0.5 0.362(10) 0.362(10) 0.004 0 d
F2 F1- 48 i 0.5 0.362(10) 0.362(10) 0.015 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008299.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008299
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.50 Bi.50 O.50 F1.50'
_chemical_formula_sum 'Bi0.5 F1.5 O0.5 Pb0.5'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.50/.50/.50/1.50)
;
_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 5.8822
_cell_length_b 5.8822
_cell_length_c 5.8822
_cell_volume 203.5
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'Bi.5 F1.5 O.5 Pb.5'
_cod_database_code 1008299
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
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-x,-y,z
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-z,-x,y
-x,-z,y
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-z,-y,x
-x,-y,-z
-y,-z,-x
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-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
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-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
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1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.5 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.08 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.22 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.66 0 d
O2 O2- 48 i 0.5 0.378(5) 0.378(5) 0.005 0 d
F2 F1- 48 i 0.5 0.378(5) 0.378(5) 0.015 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008300.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008300.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008300
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.40 Bi.60 O.60 F1.40'
_chemical_formula_sum 'Bi0.6 F1.4 O0.6 Pb0.4'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.40/.60/.60/1.60)
;
_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 5.8722
_cell_length_b 5.8722
_cell_length_c 5.8722
_cell_volume 202.5
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Bi.6 F1.4 O.6 Pb.4'
_cod_database_code 1008300
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.4 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.1 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.47 0 d
O2 O2- 48 i 0.5 0.385(5) 0.385(5) 0.0069 0 d
F2 F1- 48 i 0.5 0.385(5) 0.385(5) 0.016 0 d
O3 O2- 32 f 0.318(7) 0.318(7) 0.318(7) 0.015 0 d
F3 F1- 32 f 0.318(7) 0.318(7) 0.318(7) 0.035 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008301.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008301
loop_
_publ_author_name
'Soubeyroux, J L'
'Matar, S F'
'Reau, J M'
'Hagenmuller, P'
_publ_section_title
;
Etude des proprietes structurales et electriques de la solution solide
Pb~1-x~ Bi~x~ O~x~ F~2-x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 337
_journal_page_last 345
_journal_paper_doi 10.1016/0167-2738(84)90118-8
_journal_volume 14
_journal_year 1984
_chemical_formula_structural 'Pb.33 Bi.67 O.67 F1.33'
_chemical_formula_sum 'Bi0.67 F1.33 O0.67 Pb0.33'
_chemical_name_systematic
;
Lead bismuth oxide fluoride (.33/.67/.67/1.33)
;
_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 5.8641
_cell_length_b 5.8641
_cell_length_c 5.8641
_cell_volume 201.7
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Bi.67 F1.33 O.67 Pb.33'
_cod_database_code 1008301
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.33 0 d
Bi1 Bi3+ 24 e 0.070(7) 0. 0. 0.11 0 d
O1 O2- 8 c 0.25 0.25 0.25 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.39 0 d
O2 O2- 48 i 0.5 0.388(6) 0.388(6) 0.009 0 d
F2 F1- 48 i 0.5 0.388(6) 0.388(6) 0.018 0 d
O3 O2- 32 f 0.325(9) 0.325(9) 0.325(9) 0.02 0 d
F3 F1- 32 f 0.325(9) 0.325(9) 0.325(9) 0.041 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
F1- -1.000
|
1008302.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008302
loop_
_publ_author_name
'Danot, M'
'Colombet, P'
'Tremblet, M'
'Soubeyroux, J L'
_publ_section_title
;
Crystal Structure of a Metal Excess Spinel: Cu~1.10~ Cr~1.30~ Sn~0.70~
S~3.90~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 463
_journal_page_last 468
_journal_paper_doi 10.1016/0025-5408(85)90015-7
_journal_volume 20
_journal_year 1985
_chemical_formula_structural 'Cu1.10 Cr1.30 Sn0.70 S3.90'
_chemical_formula_sum 'Cr1.3 Cu1.1 S3.9 Sn0.7'
_chemical_name_systematic
;
Copper chromium tin sulfide (1.10/1.30/0.70/3.90)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.101(2)
_cell_length_b 10.101(2)
_cell_length_c 10.101(2)
_cell_volume 1030.6
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'Cr1.3 Cu1.1 S3.9 Sn.7'
_cod_database_code 1008302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 8 a 0. 0. 0. 0.95(2) 0 d
Cu2 Cu2+ 16 c 0.125 0.125 0.125 0.075 0 d
Cr1 Cr3+ 16 d 0.625 0.625 0.625 0.65 0 d
Sn1 Sn2+ 16 d 0.625 0.625 0.625 0.35 0 d
S1 S2- 32 c 0.384(1) 0.384(1) 0.384(1) 0.975 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Cr3+ 3.000
Sn2+ 2.000
S2- -2.000
|
1008303.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008303
loop_
_publ_author_name
'Eddine, M N'
'Bertaut, E F'
_publ_section_title
;
Structure cristallographique et magnetique de Mn~2~ N~0.86~ a basse
Temperature
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 147
_journal_page_last 150
_journal_paper_doi 10.1016/0038-1098(77)90097-7
_journal_volume 23
_journal_year 1977
_chemical_formula_structural 'Mn2 N0.86'
_chemical_formula_sum 'Mn2 N0.86'
_chemical_name_systematic 'Manganese nitride (2/0.86)'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 4.8552
_cell_length_b 8.4088
_cell_length_c 4.5327
_cell_volume 185.1
_cod_original_formula_sum 'Mn2 N.86'
_cod_database_code 1008303
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 8 c 0.83 0.83 0. 1. 0 d
Mn2 Mn0 4 a 0.333 0. 0. 1. 0 d
N1 N0 4 b 0. 0. 0.25 0.43 0 d
N2 N0 4 b 0. 0.6667 0.25 0.12 0 d
N3 N0 4 b 0. 0.3333 0.25 0.72 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
N0 0.000
|
1008304.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008304.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008304
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of a tetrameta-polyphosphate: Pb~2~ Cs~3~ (P~4~
O~12~) (P O~3~)~3~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 143
_journal_page_last 150
_journal_paper_doi 10.1002/zaac.19855291019
_journal_volume 529
_journal_year 1985
_chemical_formula_structural 'Pb2 Cs3 (P4 O12) (P O3)3'
_chemical_formula_sum 'Cs3 O21 P7 Pb2'
_chemical_name_systematic 'Dilead tricaesium tetrametapolyphosphate *'
_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 86.23(1)
_cell_angle_beta 96.96(1)
_cell_angle_gamma 113.98(1)
_cell_formula_units_Z 2
_cell_length_a 6.808(5)
_cell_length_b 7.875(6)
_cell_length_c 22.12(1)
_cell_volume 1075.4
_exptl_crystal_density_meas 4.22
_refine_ls_R_factor_all 0.048
_cod_database_code 1008304
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 i 0.41197(9) 0.18640(7) 0.37554(3) 1. 0 d
Pb2 Pb2+ 2 i 0.60696(9) 0.83186(8) 0.11469(3) 1. 0 d
Cs1 Cs1+ 2 i 0.7525(2) 0.7899(2) 0.88858(6) 1. 0 d
Cs2 Cs1+ 2 i 0.3026(2) 0.2063(2) 0.57904(6) 1. 0 d
Cs3 Cs1+ 2 i 0.8791(2) 0.3188(1) 0.2348(6) 1. 0 d
P1 P5+ 2 i 0.3646(6) 0.8497(5) 0.2541(2) 1. 0 d
P2 P5+ 2 i 0.5354(6) 0.5593(5) 0.2488(2) 1. 0 d
P3 P5+ 2 i 0.9558(6) 0.8771(5) 0.2651(2) 1. 0 d
P4 P5+ 2 i 0.2748(7) 0.7258(5) 0.9624(2) 1. 0 d
P5 P5+ 2 i 0.0136(7) 0.6640(5) 0.0655(2) 1. 0 d
P6 P5+ 2 i 0.1966(7) 0.7445(6) 0.4823(2) 1. 0 d
P7 P5+ 2 i 0.0367(7) 0.4030(6) 0.4115(2) 1. 0 d
O1 O2- 2 i 0.434(2) 0.943(2) 0.1961(7) 1. 0 d
O2 O2- 2 i 0.525(2) 0.051(2) 0.6888(7) 1. 0 d
O3 O2- 2 i 0.633(2) 0.355(1) 0.7419(7) 1. 0 d
O4 O2- 2 i 0.430(2) 0.437(1) 0.8158(6) 1. 0 d
O5 O2- 2 i 0.534(2) 0.624(1) 0.7204(6) 1. 0 d
O6 O2- 2 i 0.750(2) 0.698(2) 0.2860(6) 1. 0 d
O7 O2- 2 i 0.047(2) .000(2) 0.3199(6) 1. 0 d
O8 O2- 2 i 0.100(2) 0.045(2) 0.7923(6) 1. 0 d
O9 O2- 2 i 0.109(2) 0.776(1) 0.2540(6) 1. 0 d
O10 O2- 2 i 0.491(2) 0.794(2) -0.0021(6) 1. 0 d
O11 O2- 2 i 0.248(2) 0.815(2) 0.9022(6) 1. 0 d
O12 O2- 2 i 0.792(2) 0.491(2) 0.0460(8) 1. 0 d
O13 O2- 2 i 0.053(2) 0.195(2) 0.9123 1. 0 d
O14 O2- 2 i 0.167(2) 0.602(2) 0.1026(6) 1. 0 d
O15 O2- 2 i 0.092(2) 0.735(2) -0.0015(7) 1. 0 d
O16 O2- 2 i 0.367(2) 0.686(2) 0.5141(7) 1. 0 d
O17 O2- 2 i 0.758(2) 0.063(2) 0.5414(7) 1. 0 d
O18 O2- 2 i 0.933(2) 0.391(2) 0.5735(7) 1. 0 d
O19 O2- 2 i 0.243(2) 0.409(2) 0.3958(7) 1. 0 d
O20 O2- 2 i 0.158(2) 0.675(2) 0.6316(6) 1. 0 d
O21 O2- 2 i 0.006(2) 0.703(2) 0.5231(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1008305.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008305
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008305
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008306.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008306
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008306
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008307.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008307
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008307
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008308.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008308
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008308
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008309.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008309
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008309
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008310.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-05 09:57:37 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176229 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008310
loop_
_publ_author_name
'Pa\/losz, B.'
'Gierlotka, S.'
'L\'evy, F.'
_publ_section_title
;
Polytypism of Sn Se~2~ Crystals Grown by Chemical Transport: Structures
of Six Large-Period Polytypes of Sn Se~2~
;
_journal_name_full 'Acta Cryst C'
_journal_page_first 1404
_journal_page_last 1406
_journal_paper_doi 10.1107/s0108270185007958
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Sn Se2'
_chemical_formula_sum 'Se2 Sn'
_chemical_name_systematic 'Tin diselenide'
_cod_database_code 1008310
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008311.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008311
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_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 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Ti2 F12'
_chemical_formula_sum 'F12 Li3 Na3 Ti2'
_chemical_name_systematic
;
Trisodium trilithium dititanium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.498(3)
_cell_length_b 12.498(3)
_cell_length_c 12.498(3)
_cell_volume 1952.2
_exptl_crystal_density_meas 2.88
_refine_ls_R_factor_all 0.072
_cod_duplicate_entry 1000209
_cod_database_code 1008311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008312.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008312
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_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 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 V2 F12'
_chemical_formula_sum 'F12 Li3 Na3 V2'
_chemical_name_systematic
;
Trisodium trilithium divanadium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.409(3)
_cell_length_b 12.409(3)
_cell_length_c 12.409(3)
_cell_volume 1910.8
_exptl_crystal_density_meas 2.93
_refine_ls_R_factor_all 0.071
_cod_duplicate_entry 1000210
_cod_database_code 1008312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008313.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008313
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_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 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Cr2 F12'
_chemical_formula_sum 'Cr2 F12 Li3 Na3'
_chemical_name_systematic
;
Trisodium trilithium dichromium dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.328(2)
_cell_length_b 12.328(2)
_cell_length_c 12.328(2)
_cell_volume 1873.6
_exptl_crystal_density_meas 2.99
_refine_ls_R_factor_all 0.066
_cod_duplicate_entry 1000211
_cod_database_code 1008313
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008314.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008314
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_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 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Fe2 F12'
_chemical_formula_sum 'F12 Fe2 Li3 Na3'
_chemical_name_systematic 'Trisodium trilithium diiron dodecafluoride'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.393(2)
_cell_length_b 12.393(2)
_cell_length_c 12.393(2)
_cell_volume 1903.4
_exptl_crystal_density_meas 2.99
_refine_ls_R_factor_all 0.096
_cod_duplicate_entry 1000212
_cod_database_code 1008314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008315.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008315
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Gauthier, G'
'Hagenmuller, P'
_publ_section_title
;
Les grenats fluores des elements de transition Na~3~ Li~3~ M~2~ F~12~
;
_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 1244
_journal_page_last 1246
_journal_volume 265
_journal_year 1967
_chemical_formula_structural 'Na3 Li3 Co2 F12'
_chemical_formula_sum 'Co2 F12 Li3 Na3'
_chemical_name_systematic
;
Trisodium trilithium dicobalt dodecafluoride
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.326(2)
_cell_length_b 12.326(2)
_cell_length_c 12.326(2)
_cell_volume 1872.7
_exptl_crystal_density_meas 3.19
_refine_ls_R_factor_all 0.0117
_cod_duplicate_entry 1000213
_cod_database_code 1008315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.035(5) 0.050(5) 0.140(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008316.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008316.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008316
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Zur Hochdruckpolymorphie der Seltenerdsulfidiodide Ln S I
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 229
_journal_page_last 239
_journal_paper_doi 10.1002/zaac.19865350427
_journal_volume 535
_journal_year 1986
_chemical_formula_structural 'Ce S I'
_chemical_formula_sum 'Ce I S'
_chemical_name_systematic 'Cerium sulfide iodide - $-alpha'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.33
_cell_length_b 7.05
_cell_length_c 14.35
_cell_volume 741.6
_cod_database_code 1008316
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce3+ 8 c 0.0293 0.2426 0.9159 1. 0 d
S1 S2- 8 c 0.2584 0.4994 0.5241 1. 0 d
I1 I1- 8 c 0.4061 0.3159 0.8009 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
S2- -2.000
I1- -1.000
|
1008317.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008317
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Zur Hochdruckpolymorphie der Seltenerdsulfidiodide Ln S I
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 229
_journal_page_last 239
_journal_paper_doi 10.1002/zaac.19865350427
_journal_volume 535
_journal_year 1986
_chemical_formula_structural 'Sm S I'
_chemical_formula_sum 'I S Sm'
_chemical_name_systematic 'Samarium sulfide iodide'
_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 6
_cell_length_a 4.547
_cell_length_b 4.547
_cell_length_c 32.63
_cell_volume 584.2
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008317
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
Sm1 Sm3+ 6 c 0. 0. 0.3815 1. 0 d
S1 S2- 6 c 0. 0. 0.3017 1. 0 d
I1 I1- 6 c 0. 0. 0.1159 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
S2- -2.000
I1- -1.000
|
1008318.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008318
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Zur Hochdruckpolymorphie der Seltenerdsulfidiodide Ln S I
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 229
_journal_page_last 239
_journal_paper_doi 10.1002/zaac.19865350427
_journal_volume 535
_journal_year 1986
_chemical_formula_structural 'Gd S I'
_chemical_formula_sum 'Gd I S'
_chemical_name_systematic 'Gadolinium sulfide iodide'
_space_group_IT_number 174
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 174
_symmetry_space_group_name_Hall 'P -6'
_symmetry_space_group_name_H-M 'P -6'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 10.737
_cell_length_b 10.737
_cell_length_c 4.179
_cell_volume 417.2
_cod_database_code 1008318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd3+ 3 k 0.814 0.179 0.5 1. 0 d
S1 S2- 3 k 0.184 0.368 0.5 1. 0 d
I1 I1- 3 j 0.517 0.498 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
S2- -2.000
I1- -1.000
|
1008319.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008319
loop_
_publ_author_name
'Vincent, H'
'Anne, M'
'Chang, A'
'Marcus, J'
_publ_section_title
;
Synthese et structure cristalline de Ba~1.14~ K~.72~ V S~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 332
_journal_page_last 337
_journal_paper_doi 10.1016/0022-4596(86)90039-3
_journal_volume 61
_journal_year 1986
_chemical_formula_structural 'Ba (Ba.14 K.72) V S4'
_chemical_formula_sum 'Ba1.14 K0.72 S4 V'
_chemical_name_systematic
;
Barium potassium vanadium sulfide (1.14/.72/1/4)
;
_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 4
_cell_length_a 9.158(2)
_cell_length_b 12.144(3)
_cell_length_c 6.729(1)
_cell_volume 748.4
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'Ba1.14 K.72 S4 V'
_cod_database_code 1008319
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_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 0.0163(1) 0.0015(1) 0.0055(5) 0.0158(1) 0.0065(4) 0.0255(1)
K1 0.0257(5) -0.0078(4) 0.0015(17) 0.0553(7) 0.0032(20) 0.0314(8)
Ba2 0.0257(5) -0.0078(4) 0.0015(17) 0.0553(7) 0.0032(20) 0.0314(8)
V1 0.0127(3) 0.0009(2) 0.0042(1) 0.0145(3) 0.0033(1) 0.0157(5)
S1 0.0144(4) -0.0029(4) 0.0013(20) 0.0219(5) 0.0065(20) 0.0322(7)
S2 0.0196(5) 0.0039(4) -0.0008(19) 0.0170(5) 0.0111(20) 0.0313(10)
S3 0.0148(12) 0.0080(15) 0.0006(13) 0.0344(25) 0.0126(17) 0.0255(20)
S4 0.0436(19) -0.0116(21) -0.0002(19) 0.0457(30) -0.0136(19) 0.0216(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 a 0.02618(3) 0.33022(2) 0.25 1. 0 d
K1 K1+ 4 a 0.3585(1) 0.5954(1) 0.2560(6) 0.72 0 d
Ba2 Ba2+ 4 a 0.3585(1) 0.5954(1) 0.2560(6) 0.14 0 d
V1 V5+ 4 a 0.76319(7) 0.57831(6) 0.2548(4) 1. 0 d
S1 S2- 4 a -0.0016(1) 0.5950(1) 0.2468(7) 1. 0 d
S2 S2- 4 a 0.1971(1) 0.0921(1) 0.2458(7) 1. 0 d
S3 S2- 4 a 0.3291(5) 0.3439(5) 0.0053(7) 1. 0 d
S4 S2- 4 a 0.1758(6) 0.8431(6) -0.0014(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
V5+ 5.000
S2- -2.000
|
1008320.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008320
loop_
_publ_author_name
'Bezinge, A'
'Braun, H F'
'Muller, J'
'Yvon, K'
_publ_section_title
;
Tetragonal rare earth (R) iron borides, R(~1+x~) Fe~4~ B~4~ (x=0.1),
with incommensurate rare earth and iron substructures
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 131
_journal_page_last 135
_journal_paper_doi 10.1016/0038-1098(85)90264-9
_journal_volume 55
_journal_year 1985
_chemical_formula_structural 'Sm17 (Fe4 B4)15'
_chemical_formula_sum 'B60 Fe60 Sm17'
_chemical_name_systematic 'Samarium iron boride (17/60/60)'
_space_group_IT_number 86
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4bc'
_symmetry_space_group_name_H-M 'P 42/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.098(1)
_cell_length_b 7.098(1)
_cell_length_c 58.69
_cell_volume 2956.9
_refine_ls_R_factor_all 0.12
_cod_original_sg_symbol_H-M 'P 42/n Z'
_cod_database_code 1008320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
y,1/2-x,1/2-z
1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 2 a 0.25 0.25 0.25 1. 0 d
Sm2 Sm3+ 4 f 0.25 0.25 0.0147 1. 0 d
Sm3 Sm3+ 4 f 0.25 0.25 0.0735 1. 0 d
Sm4 Sm3+ 4 f 0.25 0.25 0.1323 1. 0 d
Sm5 Sm3+ 4 f 0.25 0.25 0.1912 1. 0 d
Sm6 Sm3+ 4 f 0.25 0.25 0.5441 1. 0 d
Sm7 Sm3+ 4 f 0.25 0.25 0.6029 1. 0 d
Sm8 Sm3+ 4 f 0.25 0.25 0.6618 1. 0 d
Sm9 Sm3+ 4 f 0.25 0.25 0.7206 1. 0 d
Fe1 Fe2+ 8 g 0.1206 0.6307 0.0253 1. 0 d
Fe2 Fe2+ 8 g 0.1266 0.8755 0.0587 1. 0 d
Fe3 Fe2+ 8 g 0.1379 0.6227 0.092 1. 0 d
Fe4 Fe2+ 8 g 0.1195 0.8686 0.1253 1. 0 d
Fe5 Fe2+ 8 g 0.1341 0.6175 0.1587 1. 0 d
Fe6 Fe2+ 8 g 0.1171 0.8654 0.192 1. 0 d
Fe7 Fe2+ 8 g 0.1332 0.6183 0.2253 1. 0 d
Fe8 Fe2+ 8 g 0.1209 0.8696 0.2587 1. 0 d
Fe9 Fe2+ 8 g 0.1265 0.6246 0.292 1. 0 d
Fe10 Fe2+ 8 g 0.1287 0.8775 0.3253 1. 0 d
Fe11 Fe2+ 8 g 0.1189 0.6326 0.3587 1. 0 d
Fe12 Fe2+ 8 g 0.1355 0.8837 0.392 1. 0 d
Fe13 Fe2+ 8 g 0.1152 0.6369 0.4253 1. 0 d
Fe14 Fe2+ 8 g 0.1364 0.8849 0.4587 1. 0 d
Fe15 Fe2+ 8 g 0.1174 0.6342 0.492 1. 0 d
B1 B3- 8 g 0.528 0.408 0.0417 1. 0 d
B2 B3- 8 g 0.528 0.408 0.108 1. 0 d
B3 B3- 8 g 0.528 0.408 0.175 1. 0 d
B4 B3- 8 g 0.528 0.408 0.242 1. 0 d
B5 B3- 8 g 0.528 0.408 0.308 1. 0 d
B6 B3- 8 g 0.528 0.408 0.375 1. 0 d
B7 B3- 8 g 0.528 0.408 0.442 1. 0 d
B8 B3- 8 g 0.528 0.408 0.508 1. 0 d
B9 B3- 8 g 0.528 0.408 0.575 1. 0 d
B10 B3- 8 g 0.528 0.408 0.642 1. 0 d
B11 B3- 8 g 0.528 0.408 0.708 1. 0 d
B12 B3- 8 g 0.528 0.408 0.775 1. 0 d
B13 B3- 8 g 0.528 0.408 0.842 1. 0 d
B14 B3- 8 g 0.528 0.408 0.908 1. 0 d
B15 B3- 8 g 0.528 0.408 0.975 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Fe2+ 2.150
B3- -3.000
|
1008321.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008321
loop_
_publ_author_name
'Boudjada, N'
'Lambert Andron, B'
_publ_section_title
;
Neutron structural refinement of Te (O H)~6~ (Na~3~ P~3~ O~9~)~2~ (H~2~
O)~6~, study of hydrogen bonds
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 45
_journal_page_last 53
_journal_volume 172
_journal_year 1985
_chemical_formula_structural 'Te (O H)6 (Na3 P3 O9)2 (H2 O)6'
_chemical_formula_sum 'H18 Na6 O30 P6 Te'
_chemical_name_systematic
;
Bis(sodium cyclo-triphosphate) hexaoxotelluric acid hexahydrat
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 11.67(1)
_cell_length_b 11.67(1)
_cell_length_c 12.12(1)
_cell_volume 1429.5
_refine_ls_R_factor_all 0.054
_cod_database_code 1008321
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_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
Te1 0.0300(37) 0.0150(18) 0. 0.0300(37) 0. 0.0621(109)
P1 0.0180(22) 0.0095(20) 0.0002(22) 0.0218(23) 0.0028(23) 0.0119(31)
Na1 0.023(5) 0.0075(41) 0. 0.0148(45) 0. 0.0323(75)
Na2 0.0168(47) 0.0081(43) 0. 0.0276(52) 0. 0.0429(73)
O1 0.0260(23) 0.0096(20) 0.0016(21) 0.0230(24) 0.0029(21) 0.0221(31)
O2 0.0161(20) 0.0082(16) -0.0018(18) 0.0196(21) 0.0025(18) 0.0191(24)
O3 0.0151(21) 0.0068(17) -0.0048(24) 0.0274(21) -0.0033(25) 0.0231(26)
O4 0.0470(36) 0.0504(39) -0.0128(36) 0.0801(57) -0.0128(38) 0.0305(40)
O5 0.0349(42) 0.0096(33) 0. 0.0161(34) 0. 0.0309(59)
O6 0.0312(37) 0.0217(34) 0. 0.0358(44) 0. 0.0298(50)
H1 0.0623(59) 0.0287(49) 0.0058(51) 0.0480(59) 0.0094(52) 0.0316(61)
H2 0.0532(49) 0.0267(41) -0.0009(52) 0.0359(45) 0.0093(47) 0.0474(65)
H3 0.0704(75) 0.0377(56) -0.0058(66) 0.0473(60) -0.0013(55) 0.0362(63)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 b 0. 0. 0. 1. 0 d
P1 P5+ 12 i 0.4980(5) 0.7477(5) 0.4930(4) 1. 0 d
Na1 Na1+ 6 h 0.131(1) 0.5709(10) 0.25 1. 0 d
Na2 Na1+ 6 h 0.1532(10) 0.8709(10) 0.25 1. 0 d
O1 O2- 12 i 0.2382(5) 0.4808(4) 0.1280(4) 1. 0 d
O2 O2- 12 i 0.4033(4) 0.5947(4) 0.5263(4) 1. 0 d
O3 O2- 12 i 0.6122(4) 0.8045(4) 0.5696(4) 1. 0 d
O4 O2- 12 i 0.1367(7) 0.0017(9) 0.0932(6) 1. 0 d
O5 O2- 6 h 0.3833(7) 0.0378(8) 0.25 1. 0 d
O6 O2- 6 h 0.3509(8) 0.3264(8) 0.25 1. 2 d
H1 H1+ 12 i 0.3992(10) 0.0939(10) 0.1874(9) 1. 0 d
H2 H1+ 12 i 0.3716(9) 0.2881(9) -1. 1. 0 dum
H3 H1+ 12 i 0.2105(14) 0.0641(11) 0.0732(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1008322.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008322
loop_
_publ_author_name
'Vicat, J'
'Fanchon, E'
'Strobel, P'
'Tran Qui, D'
_publ_section_title
;
The Structure of K~1.33~ Mn~8~ O~16~ and Cation Ordering in Hollandite-
Type Structures
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 162
_journal_page_last 167
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'K1.33 Mn8 O16'
_chemical_formula_sum 'K1.33 Mn8 O16'
_chemical_name_systematic 'Potassium manganese oxide (1.33/8/16)'
_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(3)
_cell_length_b 9.866(3)
_cell_length_c 2.872(1)
_cell_volume 279.6
_refine_ls_R_factor_all 0.019
_cod_database_code 1008322
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+ 4 e 0. 0. 0.3754(12) 0.3333 0 d
Mn1 Mn4+ 8 h 0.34891(3) 0.16621(2) 0. 1. 0 d
O1 O2- 8 h 0.15445(17) 0.20295(17) 0. 1. 0 d
O2 O2- 8 h 0.54206(17) 0.16496(18) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mn4+ 3.837
O2- -2.000
|
1008323.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008323
loop_
_publ_author_name
'Miraglia, S'
'Hodeau, J L'
'de Bergevin, F'
'Marezio, M'
_publ_section_title
;
Structural studies by electron and X-ray diffraction of the disordered
phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1-
x~Dy~x~)Dy~4~Os~6~Sn~18~
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 76
_journal_page_last 83
_journal_volume 43
_journal_year 1987
_chemical_formula_structural '(Sn0.4 Tb0.6) Tb4 Rh6 Sn18'
_chemical_formula_sum 'Rh6 Sn18.4 Tb4.6'
_chemical_name_systematic 'Terbium rhodium tin (4.6/6/18.4)'
_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 13.772(2)
_cell_length_b 13.772(2)
_cell_length_c 13.772(2)
_cell_volume 2612.1
_cod_database_code 1008323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn0 4 b 0.5 0.5 0.5 0.4(1) 0 d
Tb1 Tb0 4 b 0.5 0.5 0.5 0.6(1) 0 d
Tb2 Tb0 32 f 0.1371(3) 0.1371(3) 0.1371(3) 0.5 0 d
Sn2 Sn0 32 f 0.0876(5) 0.0876(5) 0.0876(5) 0.5 0 d
Sn3 Sn0 96 k 0.1745(2) 0.1745(2) 0.5131(2) 0.5 0 d
Sn4 Sn0 8 c 0.25 0.25 0.25 1. 0 d
Rh1 Rh0 24 e 0.2447(2) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn0 0.000
Tb0 0.000
Rh0 0.000
|
1008324.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008324
loop_
_publ_author_name
'Miraglia, S'
'Hodeau, J L'
'de Bergevin, F'
'Marezio, M'
_publ_section_title
;
Structural studies by electron and X-ray diffraction of the disordered
phases II: (Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1-
x~Dy~X~)Dy~4~Os~6~Sn~18~
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 76
_journal_page_last 83
_journal_volume 43
_journal_year 1987
_chemical_formula_analytical 'Tb5 Rh6 Sn18'
_chemical_formula_structural 'Tb5 Rh6 Sn17.6'
_chemical_formula_sum 'Rh6 Sn17.6 Tb5'
_chemical_name_systematic 'Terbium rhodium tin (5/6/17.6)'
_space_group_IT_number 142
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2aw -1bw'
_symmetry_space_group_name_H-M 'I 41/a c d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.772(2)
_cell_length_b 13.772(2)
_cell_length_c 27.544(4)
_cell_volume 5224.2
_cod_original_sg_symbol_H-M 'I 41/a c d S'
_cod_database_code 1008324
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
x,1/2+y,1/4-z
x,1/2-y,3/4-z
-x,-y,z
-x,y,1/2+z
-x,1/2-y,1/4-z
-x,1/2+y,3/4-z
-y,x,-z
y,x,1/2-z
1/2-y,x,3/4+z
1/2+y,x,1/4+z
y,-x,-z
-y,-x,1/2-z
1/2+y,-x,3/4+z
1/2-y,-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,y,3/4-z
1/2+x,-y,1/4-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,-y,3/4-z
1/2-x,y,1/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2+x,-z
-y,1/2+x,1/4+z
y,1/2+x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
y,1/2-x,1/4+z
-y,1/2-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
Tb1 Tb0 8 b 0. 0. 0.25 1.0(1) 0 d
Tb2 Tb0 32 g 0.1380(4) 0.1364(4) -0.0685(1) 1. 0 d
Sn1 Sn0 32 g 0.0850(7) 0.0898(4) 0.0438(1) 1. 0 d
Sn2 Sn0 16 f 0.179(2) 0.179(2) 0.25 1. 0 d
Sn3 Sn0 16 f 0.331(2) 0.331(2) 0.25 1. 0 d
Sn4 Sn0 32 g 0.3231(5) 0.0115(8) 0.0870(1) 1. 0 d
Sn5 Sn0 32 g -0.005(2) 0.3271(5) 0.0875(1) 1. 0 d
Sn6 Sn0 16 e 0.25 0.205 0.125 0.80(6) 0 d
Rh1 Rh0 16 d 0. 0. 0.1225(1) 1. 0 d
Rh2 Rh0 32 g 0.245 0.002 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Sn0 0.000
Rh0 0.000
|
1008325.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008325
loop_
_publ_author_name
'Miraglia, S.'
'Hodeau, J. L.'
'de Bergevin, F.'
'Marezio, M.'
'Espinosa, G. P.'
_publ_section_title
;
Structural studies by electron and X-ray diffraction of the disordered
phases II':(Sn~1-x~Tb~x~)Tb~4~Rh~6~Sn~18~ and (Sn~1-x~Dy~x~)Dy~4~Os~6~Sn~18~
;
_journal_coden_ASTM ASBSDK
_journal_issue 1
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 76
_journal_page_last 83
_journal_paper_doi 10.1107/s0108768187098276
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Tb5 Rh6 Sn18'
_chemical_formula_sum 'Rh6 Sn18 Tb5'
_chemical_name_systematic 'Terbium rhenium stannide (5/6/18)'
_space_group_IT_number 142
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2aw -1bw'
_symmetry_space_group_name_H-M 'I 41/a c d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.772(2)
_cell_length_b 13.772(2)
_cell_length_c 27.544(4)
_cell_volume 5224.2
_refine_ls_R_factor_all 0.074
_cod_original_sg_symbol_H-M 'I 41/a c d S'
_cod_database_code 1008325
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
x,1/2+y,1/4-z
x,1/2-y,3/4-z
-x,-y,z
-x,y,1/2+z
-x,1/2-y,1/4-z
-x,1/2+y,3/4-z
-y,x,-z
y,x,1/2-z
1/2-y,x,3/4+z
1/2+y,x,1/4+z
y,-x,-z
-y,-x,1/2-z
1/2+y,-x,3/4+z
1/2-y,-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,y,3/4-z
1/2+x,-y,1/4-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,-y,3/4-z
1/2-x,y,1/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2+x,-z
-y,1/2+x,1/4+z
y,1/2+x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2-x,-z
y,1/2-x,1/4+z
-y,1/2-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
Tb1 Tb0 8 b 0. 0. 0.25 1.0(1) 0 d
Tb2 Tb0 32 g 0.1380(4) 0.1364(4) -0.0685(1) 1. 0 d
Sn1 Sn0 32 g 0.0850(7) 0.0898(4) 0.0438(1) 1. 0 d
Sn2 Sn0 16 f 0.179(2) 0.179(2) 0.25 1. 0 d
Sn3 Sn0 16 f 0.331(2) 0.331(2) 0.25 1. 0 d
Sn4 Sn0 32 g 0.3231(5) 0.0115(8) 0.0870(1) 1. 0 d
Sn5 Sn0 32 g -0.005(2) 0.3271(5) 0.0875(1) 1. 0 d
Sn6 Sn0 16 e 0.25 0.205 0.125 0.80(6) 0 d
Rh1 Rh0 16 d 0. 0. 0.1225(1) 1. 0 d
Rh2 Rh0 32 g 0.245 0.002 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Sn0 0.000
Rh0 0.000
_cod_duplicate_entry 1008324
|
1008326.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008326
loop_
_publ_author_name
'Collomb, A'
'Wolfers, P'
'Obradors, X'
_publ_section_title
;
Neutron diffraction studies of some hexagonal ferrites: BaFe~12~O~19~,
BaMg~2~-W and BaCo~2~-W
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 57
_journal_page_last 67
_journal_paper_doi 10.1016/0304-8853(86)90734-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba Fe12 O19'
_chemical_formula_sum 'Ba Fe12 O19'
_chemical_name_systematic 'Barium dodecairon(III) oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.929(1)
_cell_length_b 5.929(1)
_cell_length_c 23.413(1)
_cell_volume 712.8
_exptl_crystal_density_diffrn 5.179
_refine_ls_R_factor_all 0.03
_cod_database_code 1008326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.261(1) 0.5 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.0264(5) 1. 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.1897(5) 1. 0 d
Fe5 Fe3+ 12 k 0.1667(8) 0.3334 -0.1081(3) 1. 0 d
O1 O2- 4 e 0. 0. 0.1510(9) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0558(8) 1. 0 d
O3 O2- 6 h 0.183(2) 0.366 0.25 1. 0 d
O4 O2- 12 k 0.157(1) 0.314 0.0520(3) 1. 0 d
O5 O2- 12 k 0.503(1) 1.006 0.1494(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008327.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008327.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008327
loop_
_publ_author_name
'Collomb, A'
'Wolfers, P'
'Obradors, X'
_publ_section_title
;
Neutron diffraction studies of some hexagonal ferrites: BaFe~12~O~19~,
BaMg~2~-W and BaCo~2~-W
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 57
_journal_page_last 67
_journal_paper_doi 10.1016/0304-8853(86)90734-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba Fe12 O19'
_chemical_formula_sum 'Ba Fe12 O19'
_chemical_name_systematic 'Barium dodecairon(III) oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9281(4)
_cell_length_b 5.9281(4)
_cell_length_c 23.407(1)
_cell_volume 712.4
_refine_ls_R_factor_all 0.03
_cod_database_code 1008327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.261(1) 0.5 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.0270(4) 1. 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.1908(3) 1. 0 d
Fe5 Fe3+ 12 k 0.1671(5) 0.3342 -0.1080(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.1492(5) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0547(7) 1. 0 d
O3 O2- 6 h 0.181(1) 0.362 0.25 1. 0 d
O4 O2- 12 k 0.1559(8) 0.3118 0.0517(2) 1. 0 d
O5 O2- 12 k 0.5013(8) 1.0026 0.1491(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008328.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008328.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008328
loop_
_publ_author_name
'Collomb, A'
'Wolfers, P'
'Obradors, X'
_publ_section_title
;
Neutron diffraction studies of some hexagonal ferrites: BaFe~12~O~19~,
BaMg~2~-W and BaCo~2~-W
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 57
_journal_page_last 67
_journal_paper_doi 10.1016/0304-8853(86)90734-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba Fe12 O19'
_chemical_formula_sum 'Ba Fe12 O19'
_chemical_name_systematic 'Barium dodecairon(III) oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.865(2)
_cell_length_b 5.865(2)
_cell_length_c 23.099(5)
_cell_volume 688.1
_exptl_crystal_density_diffrn 5.364
_cod_database_code 1008328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 2 b 0. 0. 0.25 1. 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.0280(4) 1. 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.1897(4) 1. 0 d
Fe5 Fe3+ 12 k 0.1666(8) 0.3332 -0.1083(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.1519(8) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0555(8) 1. 0 d
O3 O2- 6 h 0.188(3) 0.376 0.25 1. 0 d
O4 O2- 12 k 0.159(2) 0.318 0.0523(4) 1. 0 d
O5 O2- 12 k 0.500(2) 1. 0.1493(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008329.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008329
loop_
_publ_author_name
'Collomb, A'
'Wolfers, P'
'Obradors, X'
_publ_section_title
;
Neutron diffraction studies of some hexagonal ferrites: BaFe~12~O~19~,
BaMg~2~-W and BaCo~2~-W
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 57
_journal_page_last 67
_journal_paper_doi 10.1016/0304-8853(86)90734-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba Mg2 Fe16 O27'
_chemical_formula_sum 'Ba Fe16 Mg2 O27'
_chemical_name_systematic 'Barium dimanganese ferrite'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.892(2)
_cell_length_b 5.892(2)
_cell_length_c 32.85(1)
_cell_volume 987.6
_exptl_crystal_density_diffrn 5.090
_cod_database_code 1008329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 2 d 0.3333 0.6667 -0.25 1. 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.4254(4) 0.914(7) 0 d
Mg1 Mg2+ 4 f 0.3333 0.6667 -0.4254(4) 0.086(7) 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.595(4) 0 d
Mg2 Mg2+ 6 g 0.5 0. 0. 0.405(4) 0 d
Fe4 Fe3+ 4 e 0. 0. 0.0558(4) 0.852(6) 0 d
Mg3 Mg2+ 4 e 0. 0. 0.0558(4) 0.148(6) 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.0933(3) 0.876(7) 0 d
Mg4 Mg2+ 4 f 0.3333 0.6667 0.0933(3) 0.124(7) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.2082(2) 1. 0 d
Fe7 Fe3+ 12 k -0.1638(3) -0.3276 0.1495(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.116(1) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.0317(9) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.327(1) 1. 0 d
O4 O2- 6 h 0.489(2) 0.978 0.25 1. 0 d
O5 O2- 12 k 0.503(2) 1.006 0.1096(3) 1. 0 d
O6 O2- 12 k -0.175(1) -0.35 0.0371(3) 1. 0 d
O7 O2- 12 k 0.164(1) 0.328 0.1820(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Mg2+ 2.000
O2- -2.000
|
1008330.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008330
loop_
_publ_author_name
'Collomb, A'
'Wolfers, P'
'Obradors, X'
_publ_section_title
;
Neutron diffraction studies of some hexagonal ferrites: BaFe~12~O~19~,
BaMg~2~-W and BaCo~2~-W
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 57
_journal_page_last 67
_journal_paper_doi 10.1016/0304-8853(86)90734-1
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'Ba Co2 Fe16 O27'
_chemical_formula_sum 'Ba Co2 Fe16 O27'
_chemical_name_systematic 'Barium dicobalt ferrite'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.899(1)
_cell_length_b 5.899(1)
_cell_length_c 32.846(5)
_cell_volume 989.9
_exptl_crystal_density_diffrn 5.303
_cod_database_code 1008330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 2 d 0.3333 0.6667 -0.25 1. 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.4268(3) 0.914 0 d
Co1 Co2+ 4 f 0.3333 0.6667 -0.4268(3) 0.086(7) 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.595 0 d
Co2 Co2+ 6 g 0.5 0. 0. 0.405(4) 0 d
Fe4 Fe3+ 4 e 0. 0. 0.0552(6) 0.852 0 d
Co3 Co2+ 4 e 0. 0. 0.0552(6) 0.148(6) 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.0926(4) 0.876 0 d
Co4 Co2+ 4 f 0.3333 0.6667 0.0926(4) 0.124(7) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.2072(4) 1. 0 d
Fe7 Fe3+ 12 k -0.1643(5) -0.3286 0.1506(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.116(1) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.0317(9) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.327(2) 1. 0 d
O4 O2- 6 h 0.488(4) 0.976 0.25 1. 0 d
O5 O2- 12 k 0.502(3) 1.004 0.1098(9) 1. 0 d
O6 O2- 12 k -0.176(2) -0.352 0.035(1) 1. 0 d
O7 O2- 12 k 0.170(2) 0.34 0.1811(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Co2+ 2.000
O2- -2.000
|
1008331.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008331.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008331
loop_
_publ_author_name
'Lartigue, C.'
'Percheron-Guegan, A.'
'Achard, J. C.'
'Soubeyroux, J. L.'
_publ_section_title
;
Hydrogen (deuterium) ordering in the \b-LaNi~5~D~x>5~ Phases:
A Neutron Diffraction Study
;
_journal_coden_ASTM JCOMAH
_journal_issue 1
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 148
_journal_paper_doi 10.1016/0022-5088(85)90155-9
_journal_volume 113
_journal_year 1985
_chemical_formula_structural 'La Ni5 D6.7'
_chemical_formula_sum 'D6.7 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/6.7) - \b
;
_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 5.412(2)
_cell_length_b 5.412(2)
_cell_length_c 8.599(3)
_cell_volume 218.1
_refine_ls_R_factor_all 0.017
_cod_database_code 1008331
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 La0 2 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.5 1. 0 d
Ni3 Ni0 6 c 0.5 1. 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.826(6) 0.75 0 d
D2 D0 2 b 0.3333 0.6667 1.326(6) 0.08 0 d
D3 D0 6 c 0.110(8) 0.220(6) 0.25 0.27 0 d
D4 D0 6 c 0.110(8) 0.220(6) 0.75 0.03 0 d
D5 D0 6 c 0.178(4) 0.356(8) 0.289(4) 0.6 0 d
D6 D0 6 c 0.178(4) 0.356(8) 0.789(4) 0.06 0 d
D7 D0 12 d 0.476(10) 0. 0.057(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008332.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008332
loop_
_publ_author_name
'Lartigue, C.'
'Percheron-Guegan, A.'
'Achard, J. C.'
'Soubeyroux, J. L.'
_publ_section_title
;
Hydrogen (deuterium) ordering in the \b-LaNi~5~D~x>5~ Phases:
A Neutron Diffraction Study
;
_journal_coden_ASTM JCOMAH
_journal_issue 1
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 148
_journal_paper_doi 10.1016/0022-5088(85)90155-9
_journal_volume 113
_journal_year 1985
_chemical_formula_structural 'La Ni5 D6.4'
_chemical_formula_sum 'D6.4 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/6.4) - \b
;
_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 5.396(2)
_cell_length_b 5.396(2)
_cell_length_c 8.571(2)
_cell_volume 216.1
_refine_ls_R_factor_all 0.024
_cod_database_code 1008332
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 La0 2 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.5 1. 0 d
Ni3 Ni0 6 c 0.5 1. 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.821(8) 0.6 0 d
D2 D0 2 b 0.3333 0.6667 1.321(8) 0.15 0 d
D3 D0 6 c 0.138(11) 0.276(11) 0.25 0.36 0 d
D4 D0 6 c 0.138(11) 0.276(11) 0.75 0.09(6) 0 d
D5 D0 6 c 0.17(1) 0.34(1) 0.301(11) 0.42 0 d
D6 D0 6 c 0.17(1) 0.34(1) 0.801(11) 0.11 0 d
D7 D0 12 d 0.470(12) 0. 0.058(3) 0.45 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008333.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008333.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008333
loop_
_publ_author_name
'Lartigue, C.'
'Percheron-Guegan, A.'
'Achard, J. C.'
'Soubeyroux, J. L.'
_publ_section_title
;
Hydrogen (deuterium) ordering in the \b-LaNi~5~D~x>5~ Phases:
A Neutron Diffraction Study
;
_journal_coden_ASTM JCOMAH
_journal_issue 1
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 148
_journal_paper_doi 10.1016/0022-5088(85)90155-9
_journal_volume 113
_journal_year 1985
_chemical_formula_structural 'La Ni5 D5.9'
_chemical_formula_sum 'D5.9 La Ni5'
_chemical_name_systematic 'Lanthanum nickel deuteride (1/5/5.9)-\b'
_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 5.386(2)
_cell_length_b 5.386(2)
_cell_length_c 8.544(2)
_cell_volume 214.6
_refine_ls_R_factor_all 0.022
_cod_database_code 1008333
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 La0 2 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.5 1. 0 d
Ni3 Ni0 6 c 0.5 1. 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.827(10) 0.38 0 d
D2 D0 2 b 0.3333 0.6667 1.327(10) 0.19 0 d
D3 D0 6 c 0.135(11) 0.270(11) 0.25 0.31 0 d
D4 D0 6 c 0.135(11) 0.270(11) 0.75 0.16 0 d
D5 D0 6 c 0.176(11) 0.352(11) 0.302(15) 0.3 0 d
D6 D0 6 c 0.176(11) 0.352(11) 0.803(15) 0.15 0 d
D7 D0 12 d 0.485(25) 0. 0.055(3) 0.43 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008334.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008334
loop_
_publ_author_name
'Lartigue, C.'
'Percheron-Guegan, A.'
'Achard, J. C.'
'Soubeyroux, J. L.'
_publ_section_title
;
Hydrogen (deuterium) ordering in the \b-LaNi~5~D~x>5~ Phases:
A Neutron Diffraction Study
;
_journal_coden_ASTM JCOMAH
_journal_issue 1
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 148
_journal_paper_doi 10.1016/0022-5088(85)90155-9
_journal_volume 113
_journal_year 1985
_chemical_formula_structural 'La Ni5 D5.0'
_chemical_formula_sum 'D5 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/5.0) - \b
;
_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 5.395(3)
_cell_length_b 5.395(3)
_cell_length_c 4.242(2)
_cell_volume 106.9
_refine_ls_R_factor_all 0.023
_cod_database_code 1008334
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 La0 2 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.5 1. 0 d
Ni3 Ni0 6 c 0.5 1. 0.25 1. 0 d
D1 D0 2 b 0.3333 0.6667 0.800(31) 0.1 0 d
D2 D0 2 b 0.3333 0.6667 1.300(31) 0.1 0 d
D3 D0 6 c 0.146(4) 0.292(8) 0.25 0.3 0 d
D4 D0 6 c 0.146(4) 0.292(8) 0.75 0.3 0 d
D5 D0 6 c 0.225(18) 0.450(18) 0.333(15) 0.11 0 d
D6 D0 6 c 0.225(18) 0.450(18) 0.833(15) 0.11 0 d
D7 D0 12 d 0.48 0. 0.044(3) 0.39 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008335.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-13 13:25:23 +0300 (Fri, 13 Jul 2018) $
#$Revision: 209013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008335
loop_
_publ_author_name
'Fanchon, E.'
'Vicat, J.'
'Tran Qui, Duc'
'Boudjada, A.'
_publ_section_title
;
Absolute structure of LiH~2~AsO~4~
;
_journal_coden_ASTM ACSCEE
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1022
_journal_page_last 1025
_journal_paper_doi 10.1107/s0108270187093156
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Li H2 As O4'
_chemical_formula_sum 'As H2 Li O4'
_chemical_name_systematic 'Lithium dihydrogenarsenate'
_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 4
_cell_length_a 6.416(2)
_cell_length_b 7.727(3)
_cell_length_c 7.298(2)
_cell_volume 361.8
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'H2 As Li O4'
_cod_database_code 1008335
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_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
As1 0.0146(1) 0.0010(1) 0.0009(2) 0.0122(1) 0.0016(1) 0.0105(1)
O1 0.0173(8) 0.0019(6) 0.0021(6) 0.0218(8) 0.0064(6) 0.0139(6)
O2 0.0330(9) -0.0091(6) -0.0041(7) 0.0196(7) 0.0024(5) 0.0133(11)
O3 0.0186(8) 0.0011(6) -0.0068(7) 0.0161(7) 0.0042(7) 0.0284(9)
O4 0.0293(9) 0.0063(7) 0.0077(7) 0.0195(8) 0.0018(6) 0.0160(7)
Li1 0.0186(20) -0.0002(17) -0.0018(15) 0.0225(21) 0.0002(14) 0.0131(16)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As5+ 4 a 0.30199(3) 0.42074(2) 0.17317 1. 0 d
O1 O2- 4 a 0.2796(3) 0.3141(2) 0.3676(2) 1. 0 d
O2 O2- 4 a 0.4218(3) 0.6172(2) 0.1998(2) 1. 0 d
O3 O2- 4 a 0.0612(3) 0.4887(2) 0.0956(3) 1. 0 d
O4 O2- 4 a 0.4216(3) 0.3093(2) 0.0098(2) 1. 0 d
Li1 Li1+ 4 a 0.4835(8) 0.7847(6) -0.0001(6) 1. 0 d
H1 H1+ 4 a -0.009(10) 0.359(8) 0.034(8) 1. 0 d
H2 H1+ 4 a 0.473(9) 0.632(7) 0.296(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1008336.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008336
loop_
_publ_author_name
'El-Horr, N'
'Bagieu, M'
_publ_section_title
;
Structure d'un polyphosphate mixte de lithium et de cesium:
LiCs(PO~3~)~2~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 603
_journal_page_last 605
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Li Cs (P O3)2'
_chemical_formula_sum 'Cs Li O6 P2'
_chemical_name_systematic 'Lithium caesium polyphosphate'
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 19.440(5)
_cell_length_b 19.027(5)
_cell_length_c 13.222(5)
_cell_volume 4890.6
_refine_ls_R_factor_all 0.042
_cod_database_code 1008336
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 16 b 0.12802(4) -0.00132(5) 0. 1. 0 d
Cs2 Cs1+ 16 b -0.01702(4) 0.12560(5) 0.48215(8) 1. 0 d
P1 P5+ 16 b 0.1581(1) 0.5094(1) 0.0010(2) 1. 0 d
P2 P5+ 16 b 0.4736(1) 0.3810(1) 0.7810(2) 1. 0 d
P3 P5+ 16 b 0.2470(1) 0.4200(1) 0.2454(3) 1. 0 d
P4 P5+ 16 b 0.1135(1) 0.0205(2) 0.2837(2) 1. 0 d
O1 O2- 16 b 0.3208(5) 0.0695(5) 0.9782(7) 1. 0 d
O2 O2- 16 b 0.2439(5) 0.0887(5) 0.1256(6) 1. 0 d
O3 O2- 16 b 0.3054(4) 0.4787(4) 0.2588(6) 1. 0 d
O4 O2- 16 b 0.3896(4) 0.4727(5) 0.4040(7) 1. 0 d
O5 O2- 16 b 0.0294(4) 0.3032(4) 0.7522(8) 1. 0 d
O6 O2- 16 b 0.3901(5) 0.9872(6) 0.0877(6) 1. 0 d
O7 O2- 16 b 0.3241(5) 0.1871(4) 0.0612(7) 1. 0 d
O8 O2- 16 b 0.2835(5) 0.3496(5) 0.9659(6) 1. 0 d
O9 O2- 16 b 0.0695(4) 0.2046(5) 0.0188(7) 1. 0 d
O10 O2- 16 b 0.4841(5) 0.1030(5) 0.5484(6) 1. 0 d
O11 O2- 16 b 0.1702(4) 0.3349(5) 0.4959(8) 1. 0 d
O12 O2- 16 b 0.0889(5) 0.4493(5) 0.7559(8) 1. 0 d
Li1 Li1+ 16 b 0.408(1) 0.021(1) 0.223(2) 1. 0 d
Li2 Li1+ 16 b 0.514(1) 0.400(1) 0.198(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008337.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008337
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of a tetrapoly-dipolyphosphate: Ca Nb~2~ = (P~4~
O~13~) (P~2~ O~7~).
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 118
_journal_page_last 124
_journal_paper_doi 10.1002/zaac.19875450213
_journal_volume 545
_journal_year 1987
_chemical_formula_structural 'Ca Nb2 (P4 O13) (P2 O7) O'
_chemical_formula_sum 'Ca Nb2 O21 P6'
_chemical_name_systematic
;
Calcium diniobium tetraphosphate diphosphate oxide
;
_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 96.09(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.264(9)
_cell_length_b 10.577(8)
_cell_length_c 12.393(9)
_cell_volume 1728.8
_exptl_crystal_density_meas 2.87
_refine_ls_R_factor_all 0.049
_cod_database_code 1008337
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
Nb1 Nb5+ 4 h 0. 0.2452(1) 0.5 1. 0 d
Nb2 Nb5+ 4 i 0.2855(1) 0. 0.8203(1) 1. 0 d
Ca1 Ca2+ 4 i 0.2752(2) 0.5 0.8616(2) 1. 0 d
P1 P5+ 8 j 0.9405(2) 0.7372(3) 0.8974(2) 1. 0 d
P2 P5+ 8 j 0.6104(2) 0.7399(3) 0.7660(2) 1. 0 d
P3 P5+ 4 i 0.6399(3) 0.5 0.4100(3) 1. 0 d
P4 P5+ 4 i 0.8428(3) 0.5 0.5432(3) 1. 0 d
O1 O2- 8 j 0.3700(6) 0.6695(9) 0.9304(7) 1. 0 d
O2 O2- 8 j 0.3974(5) 0.1321(9) 0.8257(6) 1. 0 d
O3 O2- 4 g 0. 0.669(1) 0. 1. 0 d
O4 O2- 8 j 0.9765(6) 0.8058(8) 0.1623(7) 1. 0 d
O5 O2- 8 j 0.0559(6) 0.2395(9) 0.6486(6) 1. 0 d
O6 O2- 8 j 0.8495(7) 0.6378(9) 0.2013(8) 1. 0 d
O7 O2- 8 j 0.8165(6) 0.1304(9) 0.2262(7) 1. 0 d
O8 O2- 8 j 0.5986(6) 0.3853(8) 0.4649(7) 1. 0 d
O9 O2- 4 i 0.8739(9) 0. 0.708(1) 1. 0 d
O10 O2- 4 i 0.2415(9) 0.5 0.5543(9) 1. 0 d
O11 O2- 8 j 0.9062(6) 0.3821(8) 0.5271(6) 1. 0 d
O12 O2- 4 i 0.7016(8) 0. 0.3548(9) 1. 0 d
O13 O2- 4 i 0.275(1) 0. 0.956(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
|
1008338.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008338
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~,
and Rb Fe Se~2~ and the correlation between magnetic moments and
crystal field calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'K Fe S2'
_chemical_formula_sum 'Fe K S2'
_chemical_name_systematic 'Potassium iron(III) sulfide'
_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 113.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.084(3)
_cell_length_b 11.303(4)
_cell_length_c 5.394(2)
_cell_volume 397.0
_refine_ls_R_factor_all 0.03
_cod_database_code 1008338
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
Fe1 0.0176(2) 0. 0.0064(2) 0.0193(3) 0. 0.0114(2)
K1 0.0283(5) 0. 0.0062(4) 0.0291(6) 0. 0.0270(5)
S1 0.0247(3) -0.0082(3) 0.0093(2) 0.0239(4) -0.0028(2) 0.0172(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
Fe1 Fe3+ 4 e 0. 0.99668(8) 0.25 1. 0 d
K1 K1+ 4 e 0. 0.3572(1) 0.25 1. 0 d
S1 S2- 8 f 0.1960(2) 0.1098(1) 0.1068(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
K1+ 1.000
S2- -2.000
|
1008339.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008339
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~,
and Rb Fe Se~2~ and the correlation between magnetic moments and
crystal field calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'Rb Fe S2'
_chemical_formula_sum 'Fe Rb S2'
_chemical_name_systematic 'Rubidium iron(III) sulfide'
_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 112.0(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.223(3)
_cell_length_b 11.725(3)
_cell_length_c 5.430(2)
_cell_volume 426.4
_refine_ls_R_factor_all 0.051
_cod_database_code 1008339
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
Fe1 0.016(1) 0. 0.0053(7) 0.023(1) 0. 0.0079(8)
Rb1 0.0237(8) 0. 0.0056(6) 0.030(1) 0. 0.0210(7)
S1 0.025(1) -0.008(1) 0.007(1) 0.025(2) -0.002(1) 0.016(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 e 0. 0.9976(3) 0.25 1. 0 d
Rb1 Rb1+ 4 e 0. 0.3553(2) 0.25 1. 0 d
S1 S2- 8 f 0.1905(6) 0.1061(4) 0.0981(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Rb1+ 1.000
S2- -2.000
|
1008340.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008340
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~,
and Rb Fe Se~2~ and the correlation between magnetic moments and
crystal field calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'K Fe S2'
_chemical_formula_sum 'Fe K S2'
_chemical_name_systematic 'Potassium iron sulfide'
_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 113.3(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.028(4)
_cell_length_b 11.201(5)
_cell_length_c 5.388(2)
_cell_volume 389.6
_refine_ls_R_factor_all 0.056
_cod_database_code 1008340
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
Fe1 Fe3+ 4 e 0. -0.001(2) 0.25 1. 0 d
K1 K1+ 4 e 0. 0.350(5) 0.25 1. 0 d
S1 S2- 8 f 0.198(5) 0.115(3) 0.122(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
K1+ 1.000
S2- -2.000
|
1008341.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008341
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~,
and Rb Fe Se~2~ and the correlation between magnetic moments and
crystal field calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'Rb Fe S2'
_chemical_formula_sum 'Fe Rb S2'
_chemical_name_systematic 'Rubidium iron sulfide'
_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 112.0(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.245(3)
_cell_length_b 11.762(4)
_cell_length_c 5.455(2)
_cell_volume 431.0
_refine_ls_R_factor_all 0.069
_cod_database_code 1008341
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
Fe1 Fe3+ 4 e 0. 0. 0.25 1. 0 d
Rb1 Rb1+ 4 e 0. 0.355(2) 0.25 1. 0 d
S1 S2- 8 f 0.209(4) 0.103(2) 0.100(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Rb1+ 1.000
S2- -2.000
|
1008342.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008342
loop_
_publ_author_name
'Bronger, W'
'Kyas, A'
'Muller, P'
_publ_section_title
;
The antiferromagnetic structures of K Fe S~2~, Rb Fe S~2~, K Fe Se~2~,
and Rb Fe Se~2~ and the correlation between magnetic moments and
crystal field calculations
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 262
_journal_page_last 270
_journal_paper_doi 10.1016/0022-4596(87)90065-X
_journal_volume 70
_journal_year 1987
_chemical_formula_structural 'Rb Fe S2'
_chemical_formula_sum 'Fe Rb S2'
_chemical_name_systematic 'Rubidium iron sulfide'
_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 112.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.189(2)
_cell_length_b 11.619(5)
_cell_length_c 5.435(2)
_cell_volume 420.3
_refine_ls_R_factor_all 0.065
_cod_database_code 1008342
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
Fe1 Fe3+ 4 e 0. 0. 0.25 1. 0 d
Rb1 Rb1+ 4 e 0. 0.354(2) 0.25 1. 0 d
S1 S2- 8 f 0.189(5) 0.110(2) 0.070(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Rb1+ 1.000
S2- -2.000
|
1008343.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008343
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Bagieu-Beucher, M'
_publ_section_title
;
Structural investigations of two bismuth-ammonium condensed phosphates:
Bi H N H~4~ P~3~ O~10~ and Bi N H~4~ (P O~3~)~4~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 171
_journal_page_last 180
_journal_paper_doi 10.1002/zaac.19875520919
_journal_volume 552
_journal_year 1987
_chemical_formula_structural 'Bi H N H4 P3 O10'
_chemical_formula_sum 'Bi H5 N O10 P3'
_chemical_name_systematic 'Bismuth ammonium hydro tripolyphosphate'
_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 106.20(4)
_cell_angle_beta 105.86(4)
_cell_angle_gamma 82.78(4)
_cell_formula_units_Z 2
_cell_length_a 7.032(8)
_cell_length_b 7.696(4)
_cell_length_c 8.659(3)
_cell_volume 432.3
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'H5 Bi N O10 P3'
_cod_database_code 1008343
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
Bi1 Bi3+ 2 i 0.22781(5) 0.63299(4) -0.01032(4) 1. 0 d
P1 P5+ 2 i 0.3237(3) 0.3030(3) 0.1552(3) 1. 0 d
P2 P5+ 2 i 0.1455(3) 0.0382(3) 0.8586(3) 1. 0 d
P3 P5+ 2 i 0.3298(3) 0.2329(3) 0.6883(3) 1. 0 d
O1 O2- 2 i 0.592(1) 0.7075(11) 0.6703(9) 1. 0 d
O2 O2- 2 i 0.461(1) 0.363(1) 0.0724(9) 1. 0 d
O3 O2- 2 i 0.868(1) 0.5745(9) 0.8709(9) 1. 0 d
O4 O2- 2 i 0.734(1) 0.9028(9) 0.9523(8) 1. 0 d
O5 O2- 2 i 0.958(1) 0.1506(10) 0.8313(9) 1. 0 d
O6 O2- 2 i 0.867(1) 0.1629(9) 0.1825(9) 1. 0 d
O7 O2- 2 i 0.713(1) 0.9293(9) 0.2439(9) 1. 0 d
O8 O2- 2 i 0.548(1) 0.2537(11) 0.7398(9) 1. 0 d
O9 O2- 2 i 0.198(1) 0.3992(10) 0.7411(10) 1. 0 d
O10 O2- 2 i 0.254(1) 0.1486(12) 0.4988(10) 1. 0 d
N1 N3- 2 i 0.200(2) 0.706(2) 0.470(1) 1. 0 d
H1 H1+ 2 ? -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008344.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008344
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Bagieu-Beucher, M'
_publ_section_title
;
Structural investigations of two bismuth-ammonium condensed phosphates:
Bi H N H~4~ P~3~ O~10~ and Bi N H~4~ (P O~3~)~4~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 171
_journal_page_last 180
_journal_paper_doi 10.1002/zaac.19875520919
_journal_volume 552
_journal_year 1987
_chemical_formula_structural 'Bi N H4 (P O3)4'
_chemical_formula_sum 'Bi H4 N O12 P4'
_chemical_name_systematic 'Bismuth ammonium tetraphosphate'
_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 106.18(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.925(9)
_cell_length_b 9.034(8)
_cell_length_c 10.438(9)
_cell_volume 989.4
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'H4 Bi N O12 P4'
_cod_database_code 1008344
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 0.18458(4) 0.77718(5) 0.00098(4) 1. 0 d
P1 P5+ 4 e 0.7278(3) 0.4716(3) 0.2502(3) 1. 0 d
P2 P5+ 4 e 0.5186(3) 0.3941(3) 0.8232(3) 1. 0 d
P3 P5+ 4 e 0.7411(3) 0.5904(3) 0.8571(3) 1. 0 d
P4 P5+ 4 e 0.1390(3) 0.1759(3) 0.9589(3) 1. 0 d
O1 O2- 4 e 0.7077(9) 0.080(1) 0.1448(9) 1. 0 d
O2 O2- 4 e 0.6910(9) 0.902(1) 0.3265(10) 1. 0 d
O3 O2- 4 e 0.8361(9) 0.843(1) 0.1850(8) 1. 0 d
O4 O2- 4 e 0.8930(9) 0.044(1) 0.3559(9) 1. 0 d
O5 O2- 4 e 0.4860(9) 0.346(1) 0.6821(9) 1. 0 d
O6 O2- 4 e 0.4170(8) 0.712(1) 0.0727(9) 1. 0 d
O7 O2- 4 e 0.5969(9) 0.547(1) 0.8371(11) 1. 0 d
O8 O2- 4 e 0.7549(10) 0.679(1) 0.7436(10) 1. 0 d
O9 O2- 4 e 0.3277(9) 0.041(1) 0.3987(10) 1. 0 d
O10 O2- 4 e 0.7438(8) 0.198(1) 0.5171(9) 1. 0 d
O11 O2- 4 e 0.0096(8) 0.240(1) 0.9331(9) 1. 0 d
O12 O2- 4 e 0.8256(11) 0.960(1) 0.9607(10) 1. 0 d
N1 N3- 4 e 0.045(1) 0.567(2) 0.307(2) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008345.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008345
loop_
_publ_author_name
'Collomb, A'
'Lambert Andron, B'
'Boucherle, J X'
'Samaras, D'
_publ_section_title
;
Crystal structure and Cobalt location in the W-type hexagonal ferrite
(Ba) Co~2~-W.
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 385
_journal_page_last 395
_journal_paper_doi 10.1002/pssa.2210960203
_journal_volume 96
_journal_year 1986
_chemical_formula_analytical 'Ba Co2 Fe16 O27'
_chemical_formula_structural 'Ba Co1.8 Fe16.2 O27'
_chemical_formula_sum 'Ba Co1.8 Fe16.2 O27'
_chemical_name_systematic 'Barium cobalt iron oxide (1/2/16/27)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9043(7)
_cell_length_b 5.9043(7)
_cell_length_c 32.910(7)
_cell_volume 993.6
_refine_ls_R_factor_all 0.024
_cod_database_code 1008345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 -0.24469(7) 0.5 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.42607(4) 0.88 0 d
Co1 Co2+ 4 f 0.3333 0.6667 -0.42607(4) 0.12 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.88 0 d
Co2 Co2+ 6 g 0.5 0. 0. 0.12 0 d
Fe4 Fe3+ 4 e 0. 0. 0.05587(4) 0.88 0 d
Co3 Co2+ 4 e 0. 0. 0.05587(4) 0.12 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.09293(4) 0.88 0 d
Co4 Co2+ 4 f 0.3333 0.6667 0.09293(4) 0.12 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.20794(4) 1. 0 d
Fe7 Fe3+ 12 k -0.16464(9) -0.32927(9) 0.15017(2) 0.88 0 d
Co5 Co2+ 12 k -0.16464(9) -0.32927(9) 0.15017(2) 0.12 0 d
O1 O2- 4 e 0. 0. 0.11267(18) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.03487(20) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 0.32024(17) 1. 0 d
O4 O2- 6 h 0.4857(6) 0.9714(6) 0.25 1. 0 d
O5 O2- 12 k -0.5116(4) -1.0232(4) 0.1103(1) 1. 0 d
O6 O2- 12 k -0.1750(4) -0.3500(4) 0.03617(11) 1. 0 d
O7 O2- 12 k 0.1642(5) 0.3283(5) 0.17904(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Co2+ 2.000
O2- -2.000
|
1008346.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008346
loop_
_publ_author_name
'Collomb, A'
'Lambert Andron, B'
'Boucherle, J X'
'Samaras, D'
_publ_section_title
;
Crystal structure and Cobalt location in the W-type hexagonal ferrite
(Ba) Co~2~-W.
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 385
_journal_page_last 395
_journal_paper_doi 10.1002/pssa.2210960203
_journal_volume 96
_journal_year 1986
_chemical_formula_analytical 'Ba Co2 Fe16 O27'
_chemical_formula_structural 'Ba Co1.883 Fe16.12 O27'
_chemical_formula_sum 'Ba Co1.883 Fe16.12 O27'
_chemical_name_systematic 'Barium cobalt iron oxide (1/1.883/16/27)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9043(7)
_cell_length_b 5.9043(7)
_cell_length_c 32.910(7)
_cell_volume 993.6
_refine_ls_R_factor_all 0.039
_cod_database_code 1008346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 -0.2423(2) 0.5 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.4263(1) 0.88(9) 0 d
Co1 Co2+ 4 f 0.3333 0.6667 -0.4263(1) 0.12(9) 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 0.537(8) 0 d
Co2 Co2+ 6 g 0.5 0. 0. 0.463(8) 0 d
Fe4 Fe3+ 4 e 0. 0. 0.0555(1) 0.916(9) 0 d
Co3 Co2+ 4 e 0. 0. 0.0555(1) 0.084(9) 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.0930(1) 0.957(9) 0 d
Co4 Co2+ 4 f 0.3333 0.6667 0.0930(1) 0.043(9) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.2077(1) 1. 0 d
Fe7 Fe3+ 12 k -0.1644(2) -0.3288(2) 0.15015(5) 1. 0 d
O1 O2- 4 e 0. 0. 0.1134(2) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.0345(2) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.3208(2) 1. 0 d
O4 O2- 6 h 0.4871(5) 0.974(5) 0.25 1. 0 d
O5 O2- 12 k 0.5112(4) 0.0224(4) 0.10982(9) 1. 0 d
O6 O2- 12 k -0.1754(2) -0.3508(2) 0.03581(9) 1. 0 d
O7 O2- 12 k 0.1646(3) 0.3292(3) 0.17901(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Co2+ 2.000
O2- -2.000
|
1008347.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008347
loop_
_publ_author_name
'Aleonard, S'
'Lambert, B'
'Pannetier, J'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Etude par diffraction neutronique de la phase Cs~4-x~ Yb~12~ F~40-x~ (0
<= X <=1): Hypothese Structurale.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 226
_journal_page_last 232
_journal_paper_doi 10.1016/0022-4596(85)90239-7
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Cs Yb4 F13'
_chemical_formula_sum 'Cs F13 Yb4'
_chemical_name_systematic 'Caesium ytterbium fluoride (1/4/13)'
_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 3
_cell_length_a 7.999(5)
_cell_length_b 7.999(5)
_cell_length_c 17.096(2)
_cell_volume 947.3
_refine_ls_R_factor_all 0.0593
_cod_database_code 1008347
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
Yb1 0.0052(20) 0.0031(24) 0.0010(11) 0.0052(20) -0.0010(11) 0.0097(22)
Yb2 0.0090(22) 0.0049(26) 0.0002(6) 0.0090(22) -0.0002(6) 0.0036(19)
Cs1 0.0228(124) 0.0114(62) 0. 0.0228(124) 0. 0.0064(209)
Cs2 0.0203(121) 0.0102(60) 0. 0.0203(121) 0. 0.0001(261)
F1 0.0583(55) 0.0400(64) 0.0053(15) 0.0583(55) -0.0053(15) 0.0073(52)
F2 0.0528(47) 0.0264(53) -0.0034(27) 0.0528(47) 0.0034(27) 0.0050(51)
F3 0.0062(21) 0.0019(31) -0.0023(16) 0.0062(21) 0.0023(16) 0.0498(47)
F4 0.0052(18) 0.0041(21) -0.0043(23) 0.0052(18) 0.0043(23) 0.0597(55)
F5 0.0186(24) 0.0073(33) 0.0021(19) 0.0186(24) -0.0021(19) 0.0294(41)
F6 0.0335(42) 0.0285(47) 0.0056(22) 0.0335(42) -0.0056(22) 0.0656(82)
F7 0.001(5) 0.0005(25) 0. 0.001(5) 0. 0.0821(153)
F8 0.0312(128) 0.0165(64) 0. 0.0312(128) 0. 0.0001(109)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Yb1 Yb3+ 6 c 0.5116(3) -0.5116(3) 0.0023 1. 0 d
Yb2 Yb3+ 6 c 0.5061(5) -0.5061(5) 0.2528(5) 1. 0 d
Cs1 Cs1+ 2 a 0. 0. 0.3725(28) 0.75 0 d
Cs2 Cs1+ 2 a 0. 0. 0.1308(24) 0.75 0 d
F1 F1- 6 c 0.4990(19) -0.4990(19) 0.3795(15) 1. 0 d
F2 F1- 6 c 0.5175(9) -0.5175(9) 0.1246(9) 1. 0 d
F3 F1- 6 c 0.2168(8) -0.2168(8) 0.0010(12) 1. 0 d
F4 F1- 6 c 0.1646(7) -0.1646(7) 0.4975(9) 1. 0 d
F5 F1- 6 c 0.8316(11) -0.8316(11) 0.2449(8) 1. 0 d
F6 F1- 6 c 0.2161(15) -0.2161(15) 0.2444(10) 1. 0 d
F7 F1- 2 b 0.3333 0.6667 0.4728(16) 1. 0 d
F8 F1- 2 b 0.3333 0.6667 0.7828(20) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Cs1+ 1.000
F1- -1.000
|
1008348.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008348
loop_
_publ_author_name
'Aleonard, S'
'Lambert, B'
'Pannetier, J'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Etude par diffraction neutronique de la phase Cs~4-x~ Yb~12~ F~40-x~ (0
<= X <=1): Hypothese Structurale.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 226
_journal_page_last 232
_journal_paper_doi 10.1016/0022-4596(85)90239-7
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Cs3.4 Yb12 F39.4'
_chemical_formula_sum 'Cs3.4 F39.4 Yb12'
_chemical_name_systematic
;
Caesium ytterbium fluoride (3.4/12/39.4) - prepared at T = 1373 K
;
_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 1
_cell_length_a 7.999(5)
_cell_length_b 7.999(5)
_cell_length_c 17.078(3)
_cell_volume 946.3
_exptl_crystal_thermal_history 'prepared at T = 1373 K'
_refine_ls_R_factor_all 0.0535
_cod_database_code 1008348
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
Yb1 0.0074(13) 0.0055(16) 0.0029(10) 0.0074(13) -0.0029(10) 0.0094(20)
Yb2 0.0071(13) 0.0030(17) 0.0006(5) 0.0071(13) -0.0006(5) 0.0036(17)
Cs1 0.0349(115) 0.0175(57) 0. 0.0349(115) 0. 0.0001(180)
Cs2 0.0236(110) 0.0118(55) 0. 0.0236(110) 0. 0.0033(145)
F1 0.0585(57) 0.0383(65) 0.0054(14) 0.0585(57) -0.0054(14) 0.0080(53)
F2 0.0574(50) 0.0271(56) -0.0065(28) 0.0574(50) 0.0065(28) 0.0045(45)
F3 0.0046(22) -0.0020(27) -0.0017(28) 0.0046(22) 0.0017(28) 0.0459(50)
F4 0.0056(56) 0.0041(33) -0.0051(22) 0.0056(56) 0.0051(22) 0.0482(70)
F5 0.0129(40) 0.0033(45) -0.0002(20) 0.0129(40) 0.0002(20) 0.0547(94)
F6 0.0180(38) 0.0082(46) 0.0012(25) 0.0180(38) -0.0012(25) 0.0756(98)
F7 0.0006(31) 0.0003(16) 0. 0.0006(31) 0. 0.1311(256)
F8 0.0225(71) 0.0113(36) 0. 0.0225(71) 0. 0.0001(65)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Yb1 Yb3+ 6 c 0.5116(3) -0.5116(3) 0.0023 1. 0 d
Yb2 Yb3+ 6 c 0.5061(15) -0.5061(15) 0.2528(5) 1. 0 d
Cs1 Cs1+ 2 a 0. 0. 0.3711(23) 0.89(6) 0 d
Cs2 Cs1+ 2 a 0. 0. 0.1314(25) 0.81(6) 0 d
F1 F1- 6 c 0.4983(17) -0.4983(17) 0.3793(15) 1. 0 d
F2 F1- 6 c 0.5176(8) -0.5176(8) 0.1247(8) 1. 0 d
F3 F1- 6 c 0.2131(6) -0.2131(6) 0.0009(10) 1. 0 d
F4 F1- 6 c 0.1645(6) -0.1645(6) 0.4988(9) 1. 0 d
F5 F1- 6 c 0.8303(10) -0.8303(10) 0.2449(8) 1. 0 d
F6 F1- 6 c 0.2220(9) -0.2220(9) 0.2454(10) 1. 0 d
F7 F1- 2 b 0.3333 0.6667 0.4755(15) 1. 0 d
F8 F1- 2 b 0.3333 0.6667 0.7842(13) 0.70(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Cs1+ 1.000
F1- -1.000
|
1008349.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008349
loop_
_publ_author_name
'Aleonard, S'
'Lambert, B'
'Pannetier, J'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Etude par diffraction neutronique de la phase Cs~4-x~ Yb~12~ F~40-x~ (0
<= X <=1): Hypothese Structurale.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 226
_journal_page_last 232
_journal_paper_doi 10.1016/0022-4596(85)90239-7
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Cs Yb3 F10'
_chemical_formula_sum 'Cs F10 Yb3'
_chemical_name_systematic 'Caesium triytterbium decafluoride'
_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 4
_cell_length_a 7.999(5)
_cell_length_b 7.999(5)
_cell_length_c 17.078(3)
_cell_volume 946.3
_refine_ls_R_factor_all 0.0538
_cod_database_code 1008349
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
Yb1 0.0067(13) 0.0056(16) 0.0021(10) 0.0067(21) -0.0021(10) 0.0085(21)
Yb2 0.0070(13) 0.0026(17) 0.0005(5) 0.0070(13) -0.0005(5) 0.0034(19)
Cs1 0.0418(127) 0.0209(63) 0. 0.0418(127) 0. 0.0066(137)
Cs2 0.0298(92) 0.0149(46) 0. 0.0298(92) 0. 0.0001(70)
F1 0.0587(57) 0.0399(64) 0.0052(14) 0.0587(57) -0.0052(14) 0.0059(47)
F2 0.0558(49) 0.0285(55) -0.0058(30) 0.0558(49) 0.0058(30) 0.0042(42)
F3 0.0036(21) -0.0034(26) 0.0008(29) 0.0036(21) -0.0008(29) 0.0468(52)
F4 0.0140(37) 0.0076(37) -0.0098(25) 0.0140(37) 0.0098(25) 0.0441(74)
F5 0.0068(34) 0.0019(39) -0.0003(18) 0.0068(34) 0.0003(18) 0.0498(75)
F6 0.0226(44) 0.0147(51) 0.0012(25) 0.0226(44) -0.0012(25) 0.0690(92)
F7 0.0010(28) 0.0005(14) 0. 0.0010(28) 0. 0.0821(326)
F8 0.0312(54) 0.0156(27) 0. 0.0312(54) 0. 0.0001(48)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Yb1 Yb3+ 6 c 0.5117(3) -0.5117(3) 0.0025(4) 1. 0 d
Yb2 Yb3+ 6 c 0.5055(4) -0.5055(4) 0.2523(4) 1. 0 d
Cs1 Cs1+ 2 a 0. 0. 0.3668(14) 1. 0 d
Cs2 Cs1+ 2 a 0. 0. 0.1320(23) 1. 0 d
F1 F1- 6 c 0.5006(16) -0.5006(16) 0.3769(15) 1. 0 d
F2 F1- 6 c 0.5185(8) -0.5185(8) 0.1257(10) 1. 0 d
F3 F1- 6 c 0.2133(7) -0.2133(7) 0.0011(11) 1. 0 d
F4 F1- 6 c 0.1645(6) -0.1645(6) 0.4988(9) 1. 0 d
F5 F1- 6 c 0.8303(11) -0.8303(11) 0.2449(8) 1. 0 d
F6 F1- 6 c 0.2214(10) -0.2214(10) 0.2459(11) 1. 0 d
F7 F1- 2 b 0.3333 0.6667 0.4796(15) 1. 0 d
F8 F1- 2 b 0.3333 0.6667 0.7858(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Cs1+ 1.000
F1- -1.000
|
1008350.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008350
loop_
_publ_author_name
'Ibanez, R'
'Gravereau, P'
'Garcia, A'
'Fouassier, C'
_publ_section_title
;
Structural Study of NaNdGa~4~S~8~, a Luminescent Material with Low-
Concentration Quenching
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 252
_journal_page_last 258
_journal_paper_doi 10.1016/0022-4596(88)90076-X
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Na Nd Ga4 S8'
_chemical_formula_sum 'Ga4 Na Nd S8'
_chemical_name_systematic 'Sodium neodymium tetragallium octasulfide'
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 20.122(2)
_cell_length_b 20.143(2)
_cell_length_c 12.142(1)
_cell_volume 4921.4
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1008350
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
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
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
-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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nd1 0.0107(7) 0. 0. 0.0048(6) 0. 0.0102(7)
Nd2 0.0131(7) 0. 0. 0.0063(7) 0. 0.0102(7)
Na1 0.0193(38) 0. 0. 0.0318(46) -0.0032(46) 0.0351(45)
Ga1 0.0152(7) 0.0012(5) 0.0003(9) 0.0067(7) -0.0007(6) 0.0091(6)
Ga2 0.0153(7) -0.0005(5) 0.0008(6) 0.0065(7) -0.0005(6) 0.0079(6)
S1 0.0179(18) -0.0015(13) 0.0036(14) 0.0055(16) 0.0022(12) 0.0120(15)
S2 0.0176(18) 0.0006(12) 0.0001(13) 0.0047(14) 0.0001(11) 0.0058(15)
S3 0.0123(17) 0.0034(13) 0.0017(13) 0.0093(15) -0.0017(12) 0.0103(16)
S4 0.0130(17) -0.0005(13) 0.0020(14) 0.0090(16) 0.0003(13) 0.0119(16)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 a 0.125 0.125 0.125 1. 0 d
Nd2 Nd3+ 8 b 0.125 0.125 0.625 1. 0 d
Na1 Na1+ 16 e 0.3785(5) 0.125 0.125 1. 0 d
Ga1 Ga3+ 32 h 0.7527(1) 0.4892(1) 0.1254(1) 1. 0 d
Ga2 Ga3+ 32 h 0.7496(1) 0.6952(1) 0.4140(1) 1. 0 d
S1 S2- 32 h 0.0041(2) 0.5933(2) 0.2514(3) 1. 0 d
S2 S2- 32 h 0.7500(2) 0.5821(2) 0.0156(2) 1. 0 d
S3 S2- 32 h 0.5850(2) 0.7474(2) 0.2446(3) 1. 0 d
S4 S2- 32 h 0.9143(2) 0.4977(2) 0.9963(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Na1+ 1.000
Ga3+ 3.000
S2- -2.000
|
1008351.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008351
loop_
_publ_author_name
'Beech, F'
'Miraglia, S'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron study of the crystal structure and vacancy distribution in the
superconductor Ba~2~YCu~3~O~9-d~
;
_journal_coden_ASTM PRBMDO
_journal_issue 16
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8778
_journal_page_last 8781
_journal_paper_doi 10.1103/PhysRevB.35.8778
_journal_volume 35
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O6.8'
_chemical_formula_sum 'Ba2 Cu3 O6.8 Y'
_chemical_name_systematic 'Dibarium yttrium copper oxide (2/1/3/6.8)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8250(1)
_cell_length_b 3.8864(1)
_cell_length_c 11.6945(4)
_cell_volume 173.8
_refine_ls_R_factor_all 0.1007
_cod_database_code 1008351
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 t 0.5 0.5 0.1866(5) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3562(3) 1. 0 d
O1 O2- 2 q 0. 0. 0.1576(3) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3790(4) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(3) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.8 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|