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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004104.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_1004104
_chemical_name_systematic          'Bismuth vanadium oxide (1.7/8/16)'
_chemical_formula_structural       'Bi1.62 V8 O16'
_chemical_formula_sum              'Bi1.62 O16 V8'
_publ_section_title
;
Bi~1.7~V~8~O~16~ The first Bi-hollandite-type compound
;
loop_
_publ_author_name
  'Abraham, F'
  'Mentre, O'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    109
_journal_year                      1994
_journal_page_first                127
_journal_page_last                 133
_cell_length_a                     9.930(4)
_cell_length_b                     9.930(4)
_cell_length_c                     2.914(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       287.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  V3+    3.390
  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 e 0. 0. 0.10449(28) 0.406(2)  0 d
  V1    V3+    8 h 0.35504(8) 0.17023(8) 0. 1.  0 d
  O1    O2-    8 h 0.15302(36) 0.19406(36) 0. 1.  0 d
  O2    O2-    8 h 0.54078(36) 0.16439(36) 0. 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   0.0147(3) 0. 0. 0.0147(3) 0. 0.0322(9)
  V1    0.0058(4) 0.0002(3) 0. 0.0058(4) 0. 0.0090(5)
_refine_ls_R_factor_all            0.022