data_1000116
_chemical_name_systematic          'Thallium vanadium oxide (0.5/2/5)'
_chemical_formula_structural       'Tl0.5 V2 O5'
_chemical_formula_sum              'O5 Tl.5 V2'
_publ_section_title
;
Structure and phase transitions of low-dimensional thallium vanadium
bronze Tl~x~V~2~O~5~ (0.44<=x<=0.48)
;
loop_
_publ_author_name
  'Ganne, M'
  'Jouanneaux, A'
  'Tournoux, M'
  'Le Bail, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                186
_journal_page_last                 198
_cell_length_a                     11.609(8)
_cell_length_b                     3.6877(2)
_cell_length_c                     9.629(6)
_cell_angle_alpha                  90
_cell_angle_beta                   100.90(4)
_cell_angle_gamma                  90
_cell_volume                       404.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  V5+    4.750
  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
  Tl1   Tl1+   2 d 0. 0.5 0.5 1.  0 d
  V1    V5+    4 i 0.2079(4) 0. 0.8447(4) 1.  0 d
  V2    V5+    4 i 0.0888(4) 0. 0.1533(4) 1.  0 d
  O1    O2-    4 i 0.3745(11) 0. 0.8726(10) 1.  0 d
  O2    O2-    4 i 0.0989(9) 0. 0.3221(13) 1.  0 d
  O3    O2-    4 i 0.0603(12) 0. 0.9063(11) 1.  0 d
  O4    O2-    4 i 0.2662(12) 0. 0.1128(9) 1.  0 d
  O5    O2-    4 i 0.1738(10) 0. 0.6832(13) 1.  0 d
_refine_ls_R_factor_all            0.055