#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001125.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_1001125
_chemical_name_systematic
;
Yttrium tantalum tungsten oxide (0.3/0.9/0.1/3)
;
_chemical_formula_structural       'Y0.30 (TA0.90 W0.10) O3'
_chemical_formula_sum            'O3 Ta0.9 W0.1 Y0.3'
_[local]_cod_chemical_formula_sum_orig 'O3 Ta.9 W.1 Y.3'
_publ_section_title
;
Evolution structurale de nouvelles Perovskites lacunaires Y~x~ (Ta~3X~
W~1-3X~) O~3~
;
loop_
_publ_author_name
  'Studer, F'
  'Montfort, Y'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    7
_journal_year                      1973
_journal_page_first                269
_journal_page_last                 276
_cell_length_a                     3.833
_cell_length_b                     3.833
_cell_length_c                     7.727
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       113.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_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'
  '-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
  Ta5+   5.000
  W6+    6.000
  Y3+    3.000
  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
  Ta1   Ta5+   2 h 0.5 0.5 0.238 0.9  0 d
  W1    W6+    2 h 0.5 0.5 -0.238 0.1  0 d
  Y1    Y3+    1 b 0. 0. 0.5 0.6  0 d
  O1    O2-    1 c 0.5 0.5 0. 1.  0 d
  O2    O2-    1 d 0.5 0.5 0.5 1.  0 d
  O3    O2-    4 i 0. 0.5 0.262 1.  0 d
_refine_ls_R_factor_all            0.07