#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004081.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_1004081
_chemical_name_systematic          'Tripotassium dibismuth vanadate'
_chemical_formula_structural       'K3 Bi2 (V O4)3'
_chemical_formula_sum              'Bi2 K3 O12 V3'
_publ_section_title
;
Crystal structure and electrical properties of K~3~ Bi~2~ (V O~4~)~3~,
a new potassium bismuth vanadate
;
loop_
_publ_author_name
  'Debreuille-Gresse, M F'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    71
_journal_year                      1987
_journal_page_first                466
_journal_page_last                 471
_cell_length_a                     13.957(4)
_cell_length_b                     13.858(4)
_cell_length_c                     7.095(2)
_cell_angle_alpha                  90
_cell_angle_beta                   112.80(3)
_cell_angle_gamma                  90
_cell_volume                       1265.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_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'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  V5+    5.000
  K1+    1.000
  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+   8 f 0.23314(4) 0.14628(4) 0.15221(8) 1.  0 d
  V1    V5+    8 f 0.7417(2) 0.3878(2) 0.1394(4) 1.  0 d
  V2    V5+    4 e 0. 0.7610(3) 0.25 1.  0 d
  K1    K1+    4 e 0. 0.2763(4) 0.25 1.  0 d
  K2    K1+    4 e 0. 0.0209(4) 0.25 1.  0 d
  K3    K1+    4 b 0. 0.5 0. 1.  0 d
  O1    O2-    8 f 0.4290(9) 0.3373(8) 0.0459(17) 1.  0 d
  O2    O2-    8 f 0.8252(9) 0.1662(8) 0.0991(17) 1.  0 d
  O3    O2-    8 f 0.8516(10) 0.4372(9) 0.1427(19) 1.  0 d
  O4    O2-    8 f 0.5737(10) 0.1878(10) 0.1696(20) 1.  0 d
  O5    O2-    8 f 0.6661(10) 0.4769(10) 0.1658(19) 1.  0 d
  O6    O2-    8 f 0.2310(9) 0.3059(8) 0.1504(17) 1.  0 d
_refine_ls_R_factor_all            0.05