#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004118
_chemical_name_systematic
;
Bismuth molybdenum vanadium oxide (26/6.14/3.86/68)
;
_chemical_formula_structural       'Bi26 (Mo6.14 V3.86) O68'
_chemical_formula_sum              'Bi26 Mo6.14 O68 V3.86'
_publ_section_title
;
Bi26 Mo10 Od solid solution type in the Bi2 O3 - Mo O3 - V2 O5 ternary
diagram
;
loop_
_publ_author_name
  'Vannier, R N'
  'Mairesse, G'
  'Abraham, F'
  'Nowogorocki, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    122
_journal_year                      1996
_journal_page_first                394
_journal_page_last                 406
_cell_length_a                     11.633(7)
_cell_length_b                     5.795(3)
_cell_length_c                     24.39(2)
_cell_angle_alpha                  90
_cell_angle_beta                   101.35(5)
_cell_angle_gamma                  90
_cell_volume                       1612.1
_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
  V5+    5.000
  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 0.03800(8) 0.4128(2) 0.32736(5) 1.  0 d
  Bi2   Bi3+   4 g 0.15857(8) 0.9101(2) 0.24508(5) 1.  0 d
  Bi3   Bi3+   4 g 0.23743(8) 0.0047(3) 0.40059(4) 1.  0 d
  Bi4   Bi3+   4 g 0.35916(7) 0.4960(3) 0.32079(5) 1.  0 d
  Bi5   Bi3+   4 g 0.27319(7) 0.4962(3) 0.15770(5) 1.  0 d
  Bi6   Bi3+   4 g 0.08283(8) 0.0009(3) 0.08970(4) 1.  0 d
  Bi7   Bi3+   4 g 0.510(2) 0.502(5) 0.0076(5) 0.5  0 d
  Mo1   Mo6+   4 g 0.4272(3) -0.0076(7) 0.0794(2) 0.58(3)  0 d
  V1    V5+    4 g 0.4272(3) -0.0076(7) 0.0794(2) 0.42(3)  0 d
  Mo2   Mo6+   4 g 0.8309(3) 0.5131(7) 0.0126(2) 0.68(2)  0 d
  V2    V5+    4 g 0.8309(3) 0.5131(7) 0.0126(2) 0.32(2)  0 d
  Mo3   Mo6+   2 f 0.5 0.007(2) 0.25 0.55(4)  0 d
  V3    V5+    2 f 0.5 0.007(2) 0.25 0.45(4)  0 d
  O1    O2-    2 e 0. 0.719(5) 0.25 1.  0 d
  O2    O2-    4 g 0.140(2) 0.253(3) 0.1521(9) 1.  0 d
  O3    O2-    4 g 0.136(2) 0.744(4) 0.1521(9) 1.  0 d
  O4    O2-    4 g 0.237(2) 0.763(3) 0.3359(8) 1.  0 d
  O5    O2-    4 g 0.254(2) 0.581(4) 0.2420(8) 1.  0 d
  O6    O2-    4 g 0.059(2) 0.054(3) 0.3670(8) 1.  0 d
  O7    O2-    2 e 0. 0.232(4) 0.25 1.  0 d
  O8    O2-    4 g 0.229(2) 0.264(3) 0.3352(8) 1.  0 d
  O9    O2-    4 g 0.496(3) 0.727(6) 0.079(2) 1.  0 d
  O10   O2-    4 g 0.379(4) 0.067(9) 0.011(3) 1.  0 d
  O11   O2-    4 g 0.312(3) -0.012(6) 0.108(2) 1.  0 d
  O12   O2-    4 g 0.527(4) 0.195(8) 0.097(2) 1.  0 d
  O13   O2-    4 g 0.919(3) 0.287(6) 0.032(2) 1.  0 d
  O14   O2-    4 g 0.803(2) 0.544(5) -0.056(2) 1.  0 d
  O15   O2-    4 g 0.894(2) 0.754(4) 0.048(1) 1.  0 d
  O16   O2-    4 g 0.700(2) 0.452(5) 0.038(2) 1.  0 d
  O17   O2-    4 g 0.378(2) 0.168(5) 0.246(2) 1.  0 d
  O18   O2-    4 g 0.483(5) 0.83(2) 0.199(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Bi1   0.0145(5) 0.0007(4) 0.0011(4) 0.0099(5) -0.0011(4) 0.0089(6)
  Bi2   0.0137(5) -0.0001(4) 0.0027(4) 0.0099(5) -0.0006(5) 0.0153(6)
  Bi3   0.0199(5) 0.0025(6) -0.0026(4) 0.0148(5) -0.0009(6) 0.0117(5)
  Bi4   0.0109(4) .0000(6) -0.0008(4) 0.0144(5) -0.0045(7) 0.0189(6)
  Bi5   0.0120(5) 0.0025(6) 0.0055(4) 0.0180(5) 0.0055(7) 0.0214(6)
  Bi6   0.0198(5) -0.0033(6) 0.0041(4) 0.0147(5) -0.0008(6) 0.0099(5)
  Bi7   0.043(5) -0.002(4) 0.004(4) 0.037(2) -0.008(6) 0.017(6)
  Mo1   0.014(2) .000(2) 0.005(2) 0.025(2) -0.004(2) 0.021(2)
  V1    0.014(2) .000(2) 0.005(2) 0.025(2) -0.004(2) 0.021(2)
  Mo2   0.025(2) 0.001(2) 0.002(2) 0.015(2) 0.001(2) 0.007(2)
  V2    0.025(2) 0.001(2) 0.002(2) 0.015(2) 0.001(2) 0.007(2)
  Mo3   0.014(3) 0. 0.009(2) 0.015(3) 0. 0.043(4)
  V3    0.014(3) 0. 0.009(2) 0.015(3) 0. 0.043(4)
_refine_ls_R_factor_all            0.041