#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2002761.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_2002761
_chemical_name_systematic          'Titanium tungsten oxide (0.54/0.46/2)'
_chemical_formula_structural       'Ti.54 W.46 O2'
_chemical_formula_sum            'O2 Ti0.54 W0.46'
_[local]_cod_chemical_formula_sum_orig 'O2 Ti.54 W.46'
_publ_section_title
;
Ueber ein niedervalentes Titan-Wolframoxid: Ti0,54 W0,46 O2
;
loop_
_publ_author_name
  'Peters, E'
  'Mueller-Buschbaum, H'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                29
_journal_page_last                 31
_cell_length_a                     4.6862(4)
_cell_length_b                     4.6862(4)
_cell_length_c                     2.9039(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       63.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W4+    4.000
  Ti4+   4.000
  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
  W1    W4+    4 e 0. 0. 0.0564(2) 0.23  0 d
  Ti1   Ti4+   2 a 0. 0. 0. 0.54  0 d
  O1    O2-    4 f 0.3007(6) 0.3007(6) 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
  O1    0.0062(8) 0.0026(12) 0. 0.0062(8) 0. 0.0081(14)
_refine_ls_R_factor_all            0.0583
_cod_database_code 2002761