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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008478
_chemical_name_systematic
;
Bismuth bismuth(V) vanadium oxide (12/.7/.05/20)
;
_chemical_formula_structural       'Bi12 (Bi0.675 V0.045) O20'
_chemical_formula_sum            'Bi12.675 O20 V0.045'
_[local]_cod_chemical_formula_sum_orig 'Bi12.675 O20 V.045'
_publ_section_title
;
Etude par diffraction neutronique de la phase
Bi~12~(Bi~0.75~^V^V~0.05~^V^x~0.20~)O~ ~2~0~ de structure
sillenite
;
loop_
_publ_author_name
  'Soubeyroux, J L'
  'Devalette, M'
  'Khachani, N'
  'Hagenmueller, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    86
_journal_year                      1990
_journal_page_first                59
_journal_page_last                 63
_cell_length_a                     10.265
_cell_length_b                     10.265
_cell_length_c                     10.265
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1081.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 2 3'
_symmetry_Int_Tables_number        197
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  '1/2+x,1/2-y,1/2-z'
  '1/2+y,1/2-z,1/2-x'
  '1/2+z,1/2-x,1/2-y'
  '1/2-x,1/2+y,1/2-z'
  '1/2-y,1/2+z,1/2-x'
  '1/2-z,1/2+x,1/2-y'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi5+   5.000
  V5+    5.000
  Bi3+   3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Bi1   Bi5+   2 a 0. 0. 0. 0.675  0 d
  V1    V5+    2 a 0. 0. 0. 0.045  0 d
  Bi2   Bi3+  24 f 0.1766(1) 0.3205(2) 0.0096(4) 1.  0 d
  O1    O2-   24 f 0.1347(3) 0.2502(5) 0.4797(7) 1.  0 d
  O2    O2-    8 c 0.1888(7) 0.1888(7) 0.1888(7) 1.  0 d
  O3    O2-    8 c 0.8876(9) 0.8876(9) 0.8876(9) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1008478