#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004037.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_1004037
_chemical_name_systematic          'Potassium bismuth oxide hydroxide *'
_chemical_formula_structural
;
(K1.14 BI0.37) (BI0.27 BI1.73) (O4.9 (O H)1.1) (O H)0.8
;
_chemical_formula_sum            'Bi2.37 H1.9 K1.14 O6.8'
_[local]_cod_chemical_formula_sum_orig 'H1.9 Bi2.37 K1.14 O6.8'
_publ_section_title
;
Etude structurale d'un pyrochlore non stoechiometrique et desordonne
contenant Bi(III) et Bi(V)
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m Z'
loop_
_publ_author_name
  'Trehoux, J'
  'Abraham, F'
  'Thomas, D'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    21
_journal_year                      1977
_journal_page_first                203
_journal_page_last                 209
_cell_length_a                     10.965(1)
_cell_length_b                     10.965(1)
_cell_length_c                     10.965(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1318.3
_cell_formula_units_Z              8
_exptl_crystal_density_meas        6.58(4)
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  'y,z,x'
  '1/4-y,1/4-z,x'
  'y,1/4-z,1/4-x'
  '1/4-y,z,1/4-x'
  'z,x,y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/4-x,y'
  'z,1/4-x,1/4-y'
  'x,z,y'
  'x,1/4-z,1/4-y'
  '1/4-x,1/4-z,y'
  '1/4-x,z,1/4-y'
  'y,x,z'
  '1/4-y,x,1/4-z'
  'y,1/4-x,1/4-z'
  '1/4-y,1/4-x,z'
  'z,y,x'
  '1/4-z,1/4-y,x'
  '1/4-z,y,1/4-x'
  'z,1/4-y,1/4-x'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  '-y,-z,-x'
  '3/4+y,3/4+z,-x'
  '-y,3/4+z,3/4+x'
  '3/4+y,-z,3/4+x'
  '-z,-x,-y'
  '3/4+z,-x,3/4+y'
  '3/4+z,3/4+x,-y'
  '-z,3/4+x,3/4+y'
  '-x,-z,-y'
  '-x,3/4+z,3/4+y'
  '3/4+x,3/4+z,-y'
  '3/4+x,-z,3/4+y'
  '-y,-x,-z'
  '3/4+y,-x,3/4+z'
  '-y,3/4+x,3/4+z'
  '3/4+y,3/4+x,-z'
  '-z,-y,-x'
  '3/4+z,3/4+y,-x'
  '3/4+z,-y,3/4+x'
  '-z,3/4+y,3/4+x'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '1/4-y,3/4-z,1/2+x'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,x'
  'y,3/4-z,3/4-x'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/4-y,1/2+z,3/4-x'
  '3/4-y,z,3/4-x'
  '3/4-y,1/2+z,1/4-x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '1/4-z,1/2+x,3/4-y'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,3/4-x,1/2+y'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,y'
  'z,3/4-x,3/4-y'
  '1/2+z,1/4-x,3/4-y'
  '1/2+z,3/4-x,1/4-y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'x,3/4-z,3/4-y'
  '1/2+x,1/4-z,3/4-y'
  '1/2+x,3/4-z,1/4-y'
  '1/4-x,3/4-z,1/2+y'
  '3/4-x,1/4-z,1/2+y'
  '3/4-x,3/4-z,y'
  '1/4-x,1/2+z,3/4-y'
  '3/4-x,z,3/4-y'
  '3/4-x,1/2+z,1/4-y'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/4-y,1/2+x,3/4-z'
  '3/4-y,x,3/4-z'
  '3/4-y,1/2+x,1/4-z'
  'y,3/4-x,3/4-z'
  '1/2+y,1/4-x,3/4-z'
  '1/2+y,3/4-x,1/4-z'
  '1/4-y,3/4-x,1/2+z'
  '3/4-y,1/4-x,1/2+z'
  '3/4-y,3/4-x,z'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '1/4-z,3/4-y,1/2+x'
  '3/4-z,1/4-y,1/2+x'
  '3/4-z,3/4-y,x'
  '1/4-z,1/2+y,3/4-x'
  '3/4-z,y,3/4-x'
  '3/4-z,1/2+y,1/4-x'
  'z,3/4-y,3/4-x'
  '1/2+z,1/4-y,3/4-x'
  '1/2+z,3/4-y,1/4-x'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  '3/4+y,1/2-z,1/4+x'
  '1/4+y,-z,1/4+x'
  '1/4+y,1/2-z,3/4+x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4+z,1/4+x,1/2-y'
  '1/4+z,3/4+x,1/2-y'
  '1/4+z,1/4+x,-y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  '-x,1/4+z,1/4+y'
  '1/2-x,3/4+z,1/4+y'
  '1/2-x,1/4+z,3/4+y'
  '3/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,1/2-y'
  '1/4+x,1/4+z,-y'
  '3/4+x,1/2-z,1/4+y'
  '1/4+x,-z,1/4+y'
  '1/4+x,1/2-z,3/4+y'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '3/4+y,1/2-x,1/4+z'
  '1/4+y,-x,1/4+z'
  '1/4+y,1/2-x,3/4+z'
  '-y,1/4+x,1/4+z'
  '1/2-y,3/4+x,1/4+z'
  '1/2-y,1/4+x,3/4+z'
  '3/4+y,1/4+x,1/2-z'
  '1/4+y,3/4+x,1/2-z'
  '1/4+y,1/4+x,-z'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  '3/4+z,1/4+y,1/2-x'
  '1/4+z,3/4+y,1/2-x'
  '1/4+z,1/4+y,-x'
  '3/4+z,1/2-y,1/4+x'
  '1/4+z,-y,1/4+x'
  '1/4+z,1/2-y,3/4+x'
  '-z,1/4+y,1/4+x'
  '1/2-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,3/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Bi3+   3.000
  Bi5+   5.000
  O2-   -2.000
  H1+    1.000
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
  K1    K1+   16 d 0.5 0.5 0.5 0.57  0 d
  Bi1   Bi3+  16 d 0.5 0.5 0.5 0.185  0 d
  Bi2   Bi3+  16 c 0. 0. 0. 0.135  0 d
  Bi3   Bi5+  16 c 0. 0. 0. 0.865  0 d
  O1    O2-   48 f 0.324(2) 0.125 0.125 0.8167  0 d
  O2    O2-   48 f 0.324(2) 0.125 0.125 0.1833  1 d
  O3    O2-   32 e 0.41(1) 0.41(1) 0.41(1) 0.2  1 d
  H1    H1+   16 c -1. -1. -1. 0.95  0 dum
_refine_ls_R_factor_all            0.037
_cod_database_code 1004037