#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002187.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_2002187
_chemical_name_systematic          'Barium bismuth(IV) oxide'
_chemical_formula_structural       'Ba Bi O3'
_chemical_formula_sum              'Ba Bi O3'
_publ_section_title                'Ein Beitrag zur Kristallchemie von Ba Bi O3'
loop_
_publ_author_name
  'Arpe, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    434
_journal_year                      1977
_journal_page_first                73
_journal_page_last                 77
_cell_length_a                     4.364
_cell_length_b                     4.364
_cell_length_c                     4.518
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       86.0
_cell_formula_units_Z              1
_exptl_crystal_density_meas        7.6
_symmetry_space_group_name_H-M     'P -4 2 m'
_symmetry_Int_Tables_number        111
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,-z'
  'x,-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  'y,x,z'
  '-y,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Bi3+   3.000
  Bi5+   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
  Ba1   Ba2+   2 g 0. 0. 0.0477 0.5  0 d
  Bi1   Bi3+   1 b 0.5 0.5 0.5 0.5  0 d
  Bi2   Bi5+   1 b 0.5 0.5 0.5 0.5  0 d
  O1    O2-    4 m 0. 0.5 0.655 0.5  0 d
  O2    O2-    2 h 0.5 0.5 0.961 0.5  0 d
_refine_ls_R_factor_all            0.074