The material structure described by (Tl)2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure consists of four 7440-28-0 atoms inside a Ti(TeO4)3 framework. In the Ti(TeO4)3 framework, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Te(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Te(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one Te(2) atom. is represented by the CIF card [CIF]
data_TiTl2(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   7.140
_cell_length_c   7.142
_cell_angle_alpha   60.206
_cell_angle_beta   60.206
_cell_angle_gamma   60.213
_symmetry_Int_Tables_number   1
_cell_volume   258.694
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.495  0.505  0.000  1.0
  Tl  Tl1  1  0.106  0.164  0.634  1.0
  Tl  Tl2  1  0.836  0.894  0.366  1.0
  Te  Te3  1  0.499  0.002  0.001  1.0
  Te  Te4  1  0.998  0.501  0.999  1.0
  Te  Te5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.434  0.822  0.934  1.0
  O  O7  1  0.822  0.431  0.323  1.0
  O  O8  1  0.820  0.434  0.934  1.0
  O  O9  1  0.430  0.825  0.324  1.0
  O  O10  1  0.822  0.825  0.930  1.0
  O  O11  1  0.434  0.434  0.321  1.0
  O  O12  1  0.566  0.180  0.066  1.0
  O  O13  1  0.175  0.570  0.676  1.0
  O  O14  1  0.178  0.566  0.066  1.0
  O  O15  1  0.569  0.178  0.677  1.0
  O  O16  1  0.175  0.178  0.070  1.0
  O  O17  1  0.566  0.566  0.679  1.0
[/CIF]
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The material structure described by (Tl)2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure consists of four 7440-28-0 atoms inside a Ti(TeO4)3 framework. In the Ti(TeO4)3 framework, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Te(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Te(1) and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Te(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one Te(2) atom. is represented by the CIF card [CIF]
data_TiTl2(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.140
_cell_length_b   7.140
_cell_length_c   7.142
_cell_angle_alpha   60.206
_cell_angle_beta   60.206
_cell_angle_gamma   60.213
_symmetry_Int_Tables_number   1
_cell_volume   258.694
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.495  0.505  0.000  1.0
  Tl  Tl1  1  0.106  0.164  0.634  1.0
  Tl  Tl2  1  0.836  0.894  0.366  1.0
  Te  Te3  1  0.499  0.002  0.001  1.0
  Te  Te4  1  0.998  0.501  0.999  1.0
  Te  Te5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.434  0.822  0.934  1.0
  O  O7  1  0.822  0.431  0.323  1.0
  O  O8  1  0.820  0.434  0.934  1.0
  O  O9  1  0.430  0.825  0.324  1.0
  O  O10  1  0.822  0.825  0.930  1.0
  O  O11  1  0.434  0.434  0.321  1.0
  O  O12  1  0.566  0.180  0.066  1.0
  O  O13  1  0.175  0.570  0.676  1.0
  O  O14  1  0.178  0.566  0.066  1.0
  O  O15  1  0.569  0.178  0.677  1.0
  O  O16  1  0.175  0.178  0.070  1.0
  O  O17  1  0.566  0.566  0.679  1.0
[/CIF]
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