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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004102
loop_
_publ_author_name
'Mercurio, D'
'Champarnaud-Mesjard, J C'
'Frit, B'
'Conflant, P'
'Boivin, J C'
'Vogt, T'
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1006/jssc.1994.1255
_journal_volume                  112
_journal_year                    1994
_chemical_formula_structural     'Bi0.75 Sr0.25 O1.36'
_chemical_formula_sum            'Bi0.75 O1.36 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta₂
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   3.983
_cell_length_b                   3.983
_cell_length_c                   28.68999
_cell_volume                     394.2
_refine_ls_R_factor_all          0.038
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'Bi.75 O1.36 Sr.25'
_cod_database_code               1004102
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 3 a 0. 0. 0. 0.75 0 d
Bi1 Bi3+ 3 a 0. 0. 0. 0.25 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2246(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.2948(2) 1. 0 d
O2 O2- 6 c 0. 0. 0.0992(15) 0.1833 0 d
O3 O2- 18 h 0.0711(58) 0.1422(58) 0.105(1) 0.1611 0 d
O4 O2- 6 c 0. 0. 0.4468(8) 0.3667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Bi3+ 3.000
O2- -2.000
