#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000332.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_1000332
_chemical_name_systematic          'Barium oxotetrafluorotitanate'
_chemical_formula_structural       'Ba (Ti O F4)'
_chemical_formula_sum              'Ba F4 O Ti'
_publ_section_title
;
Synthesis and crystal structure of BaTiOF~4~
;
loop_
_publ_author_name
  'Crosnier, M P'
  'Fourquet, J L'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    29
_journal_year                      1992
_journal_page_first                199
_journal_page_last                 206
_cell_length_a                     5.1719(2)
_cell_length_b                     13.7555(7)
_cell_length_c                     5.5178(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       392.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ti4+   4.000
  F1-   -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
  Ba1   Ba2+   4 d 0.2430(1) 0.0939 0.25 1.  0 d
  Ti1   Ti4+   4 d 0.1887(1) 0.8234 0.25 1.  0 d
  F1    F1-    8 e 0.6812(4) 0.4190(1) 0.4869(3) 1.  0 d
  F2    F1-    4 d 0.4888(4) 0.2652(2) 0.25 1.  0 d
  F3    F1-    4 d 0.1006(5) 0.4122(2) 0.25 1.  0 d
  O1    O2-    4 c -0.0504(4) 0.25 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
  Ba1   0.0122 0.0009 0. 0.0094 0. 0.0104
  Ti1   0.0087 0.0002 0. 0.0067 0. 0.0064
  F1    0.0215 0.0013 0.0061 0.0115 -0.0022 0.0135
  F2    0.0104 -0.0037 0. 0.0182 0. 0.0179
  F3    0.0134 -0.0042 0. 0.0117 0. 0.0156
  O1    0.0115 0. 0. 0.0125 -0.0018 0.0086
_refine_ls_R_factor_all            0.026
_cod_database_code 1000332