#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004134
_chemical_name_systematic          'Bismuth molybdenum oxide (26.4/9.6/68.4)'
_chemical_formula_structural       'Bi26 (Mo9.6 Bi0.4) O68.4'
_chemical_formula_sum              'Bi26.4 Mo9.6 O68.4'
_publ_section_title
;
New structural and electrical data on Bi-Mo mixed oxides with a
structure based on (B12 O14)(infinite) columns
;
loop_
_publ_author_name
  'Vannier, R-N'
  'Abraham, F'
  'Nowogrocki, G'
  'Mairesse, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    142
_journal_year                      1999
_journal_page_first                294
_journal_page_last                 304
_cell_length_a                     11.7525(2)
_cell_length_b                     5.8005(1)
_cell_length_c                     24.8024(4)
_cell_angle_alpha                  90
_cell_angle_beta                   102.867(1)
_cell_angle_gamma                  90
_cell_volume                       1648.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 1 2/c 1'
_symmetry_Int_Tables_number        13
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Mo6+   6.000
  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   Bi3+   4 g 0.0409(8) 0.416(2) 0.3261(4) 1.  0 d
  Bi2   Bi3+   4 g 0.1584(7) 0.920(2) 0.2456(3) 1.  0 d
  Bi3   Bi3+   4 g 0.2483(6) 0.008(2) 0.4013(3) 1.  0 d
  Bi4   Bi3+   4 g 0.3607(7) 0.502(2) 0.3241(3) 1.  0 d
  Bi5   Bi3+   4 g 0.2698(6) 0.501(2) 0.1597(3) 1.  0 d
  Bi6   Bi3+   4 g 0.0761(6) 0.004(2) 0.0908(3) 1.  0 d
  Bi7   Bi3+   4 g 0.522(2) 0.536(4) 0.009(1) 0.5  0 d
  Mo1   Mo6+   4 g 0.4162(7) -0.007(2) 0.0782(4) 0.96  0 d
  Bi8   Bi3+   4 g 0.4162(7) -0.007(2) 0.0782(4) 0.04  0 d
  Mo2   Mo6+   4 g 0.8329(8) 0.512(2) 0.0105(4) 0.96  0 d
  Bi9   Bi3+   4 g 0.8329(8) 0.512(2) 0.0105(4) 0.04  0 d
  Mo3   Mo6+   2 f 0.5 0.006(3) 0.25 0.96  0 d
  Bi10  Bi3+   2 f 0.5 0.006(3) 0.25 0.04  0 d
  O1    O2-    2 e 0. 0.713(3) 0.25 1.  0 d
  O2    O2-    4 g 0.1438(9) 0.258(2) 0.1584(5) 1.  0 d
  O3    O2-    4 g 0.1264(9) 0.755(2) 0.1539(5) 1.  0 d
  O4    O2-    4 g 0.237(1) 0.766(2) 0.3368(5) 1.  0 d
  O5    O2-    4 g 0.2529(9) 0.591(2) 0.2424(5) 1.  0 d
  O6    O2-    4 g 0.0610(9) 0.068(2) 0.3670(4) 1.  0 d
  O7    O2-    2 e 0. 0.222(3) 0.25 1.  0 d
  O8    O2-    4 g 0.235(1) 0.265(2) 0.3362(5) 1.  0 d
  O9    O2-    4 g 0.514(2) -0.254(4) 0.0851(8) 1.  0 d
  O10   O2-    4 g 0.384(2) 0.106(4) 0.0100(8) 1.  0 d
  O11   O2-    4 g 0.304(2) -0.009(4) 0.1080(7) 1.  0 d
  O12   O2-    4 g 0.531(2) 0.216(4) 0.0967(9) 1.  0 d
  O13   O2-    4 g 0.932(2) 0.293(3) 0.0284(8) 1.  0 d
  O14   O2-    4 g 0.799(2) 0.561(3) -0.0583(5) 1.  0 d
  O15   O2-    4 g 0.885(2) 0.757(3) 0.0463(7) 1.  0 d
  O16   O2-    4 g 0.708(2) 0.423(3) 0.0377(7) 1.  0 d
  O17   O2-    4 g 0.375(2) 0.172(3) 0.2423(8) 1.  0 d
  O18   O2-    4 g 0.478(2) -0.167(4) 0.1905(8) 1.  0 d
  O19   O2-    4 g 0.485(6) 0.39(2) 0.182(2) 0.1  0 d
_refine_ls_R_factor_all            0.0476