data_1000416
_chemical_name_systematic          'Calcium thallium(III) oxide (3.1/3.9/9)'
_chemical_formula_structural       'Ca3.06 Tl3.94 O9'
_chemical_formula_sum              'Ca3.06 O9 Tl3.94'
_publ_section_title
;
The calcium thallate Ca3 Tl4 O9, an intergrowth of the Ca Tl2 O4 and
Ca2 Tl2 O5 structures, member n=1.5 of the series Can Tl2 On+3
;
loop_
_publ_author_name
  'Goutenoire, F'
  'Caignaert, V'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    119
_journal_year                      1995
_journal_page_first                134
_journal_page_last                 141
_cell_length_a                     11.118(3)
_cell_length_b                     3.341(1)
_cell_length_c                     12.287(3)
_cell_angle_alpha                  90
_cell_angle_beta                   102.88(2)
_cell_angle_gamma                  90
_cell_volume                       444.9
_cell_formula_units_Z              2
_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
  Tl3+   3.000
  Ca2+   2.000
  O2-   -1.993
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   Tl3+   2 a 0. 0. 0. 1.  0 d
  Tl2   Tl3+   4 i 0.1505(2) 0. 0.5632(2) 1.  0 d
  Ca1   Ca2+   4 i 0.2383(4) 0. 0.8707(6) 0.53(1)  0 d
  Tl3   Tl3+   4 i 0.2383(4) 0. 0.8707(6) 0.47(1)  0 d
  Ca2   Ca2+   4 i 0.5499(9) 0. 0.289(1) 1.  0 d
  O1    O2-    4 i 0.127(3) 0. 0.159(3) 1.  0 d
  O2    O2-    4 i 0.369(3) 0. 0.044(3) 1.  0 d
  O3    O2-    4 i 0.198(3) 0. 0.390(3) 1.  0 d
  O4    O2-    4 i 0.098(3) 0. 0.720(2) 1.  0 d
  O5    O2-    2 d 0.5 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.094