#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000341.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_1000341
_chemical_name_systematic          'Barium hexafluorooxotitanate'
_chemical_formula_structural       'Ba2 (Ti O F6)'
_chemical_formula_sum              'Ba2 F6 O Ti'
_publ_section_title
;
Synthesis and crystal structure of a new acentric oxyfluoride:
Ba~2~TiOF~6~
;
loop_
_publ_author_name
  'Crosnier, M P'
  'Fourquet, J L'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    99
_journal_year                      1992
_journal_page_first                355
_journal_page_last                 363
_cell_length_a                     11.446(2)
_cell_length_b                     9.304(2)
_cell_length_c                     7.252(2)
_cell_angle_alpha                  90
_cell_angle_beta                   126.67(2)
_cell_angle_gamma                  90
_cell_volume                       619.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-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
  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 a 0. 0.1715 0. 1.  0 d
  Ba2   Ba2+   4 a 0.7016 0.8779 0.6567 1.  0 d
  Ti1   Ti4+   4 a 0.3263(1) -0.0065(1) 0.0856(1) 1.  0 d
  F1    F1-    4 a 0.2275(3) 0.1689(2) 0.9509(4) 1.  0 d
  F2    F1-    4 a 0.5133(2) 0.0870(3) 0.2648(4) 1.  0 d
  F3    F1-    4 a 0.4203(2) 0.8186(2) 0.2633(4) 1.  0 d
  F4    F1-    4 a 0.1445(2) 0.0941(2) 0.4787(4) 1.  0 d
  F5    F1-    4 a 0.8858(2) 0.9582(3) 0.1085(4) 1.  0 d
  F6    F1-    4 a 0.1995(2) 0.3539(3) 0.2831(4) 1.  0 d
  O1    O2-    4 a 0.3321(3) 0.0641(3) 0.3653(4) 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   0.0091(1) -0.0020(1) 0.0056(1) 0.0096(1) -0.0022(1) 0.0098(1)
  Ba2   0.0091(1) -0.0003(1) 0.0056(1) 0.0091(1) -0.0008(1) 0.0086(1)
  Ti1   0.0088(2) 0.0006(1) 0.0057(2) 0.0087(2) 0.0014(1) 0.0100(2)
  F1    0.0177(10) 0.0062(7) 0.0123(9) 0.0137(9) 0.0060(6) 0.0186(10)
  F2    0.0137(9) -0.0036(7) 0.0128(8) 0.0152(8) -0.0056(7) 0.0221(10)
  F3    0.0105(7) 0.0015(6) 0.0052(6) 0.0117(7) 0.0017(6) 0.0117(7)
  F4    0.0113(8) 0.0001(6) 0.0085(7) 0.0142(7) 0.0004(7) 0.0156(9)
  F5    0.0124(8) -0.0036(7) 0.0040(7) 0.0208(9) 0.0032(7) 0.0107(8)
  F6    0.0119(8) -0.0043(6) 0.0050(7) 0.0143(7) -0.0029(7) 0.0116(8)
  O1    0.0242(12) -0.0039(8) 0.0142(9) 0.0159(9) -0.0029(7) 0.0102(8)
_refine_ls_R_factor_all            0.018
_cod_database_code 1000341