The crystal structure described by (WO3)6Tl crystallizes in the hexagonal P6/mmm space group. The structure consists of one 7440-28-0 atom inside a WO3 framework. In the WO3 framework, W(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are three inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(3) is bonded in a linear geometry to two equivalent W(1) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(WO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.409
_cell_length_b   7.409
_cell_length_c   7.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   362.045
_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
  Tl  Tl0  1  1.000  1.000  0.500  1.0
  W  W1  1  0.000  0.500  0.751  1.0
  W  W2  1  0.500  0.500  0.751  1.0
  W  W3  1  0.500  0.500  0.249  1.0
  W  W4  1  0.500  1.000  0.249  1.0
  W  W5  1  0.500  1.000  0.751  1.0
  W  W6  1  0.000  0.500  0.249  1.0
  O  O7  1  0.213  0.787  0.252  1.0
  O  O8  1  0.213  0.787  0.748  1.0
  O  O9  1  0.213  0.425  0.748  1.0
  O  O10  1  0.213  0.425  0.252  1.0
  O  O11  1  0.575  0.787  0.252  1.0
  O  O12  1  0.575  0.787  0.748  1.0
  O  O13  1  0.500  0.500  0.500  1.0
  O  O14  1  0.500  0.500  1.000  1.0
  O  O15  1  0.425  0.213  0.252  1.0
  O  O16  1  0.425  0.213  0.748  1.0
  O  O17  1  0.500  0.000  1.000  1.0
  O  O18  1  0.787  0.575  0.748  1.0
  O  O19  1  0.787  0.575  0.252  1.0
  O  O20  1  0.500  1.000  0.500  1.0
  O  O21  1  0.787  0.213  0.252  1.0
  O  O22  1  0.787  0.213  0.748  1.0
  O  O23  1  0.000  0.500  0.500  1.0
  O  O24  1  0.000  0.500  1.000  1.0
[/CIF]
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The crystal structure described by (WO3)6Tl crystallizes in the hexagonal P6/mmm space group. The structure consists of one 7440-28-0 atom inside a WO3 framework. In the WO3 framework, W(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are three inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(3) is bonded in a linear geometry to two equivalent W(1) atoms. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl(WO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.409
_cell_length_b   7.409
_cell_length_c   7.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   362.045
_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
  Tl  Tl0  1  1.000  1.000  0.500  1.0
  W  W1  1  0.000  0.500  0.751  1.0
  W  W2  1  0.500  0.500  0.751  1.0
  W  W3  1  0.500  0.500  0.249  1.0
  W  W4  1  0.500  1.000  0.249  1.0
  W  W5  1  0.500  1.000  0.751  1.0
  W  W6  1  0.000  0.500  0.249  1.0
  O  O7  1  0.213  0.787  0.252  1.0
  O  O8  1  0.213  0.787  0.748  1.0
  O  O9  1  0.213  0.425  0.748  1.0
  O  O10  1  0.213  0.425  0.252  1.0
  O  O11  1  0.575  0.787  0.252  1.0
  O  O12  1  0.575  0.787  0.748  1.0
  O  O13  1  0.500  0.500  0.500  1.0
  O  O14  1  0.500  0.500  1.000  1.0
  O  O15  1  0.425  0.213  0.252  1.0
  O  O16  1  0.425  0.213  0.748  1.0
  O  O17  1  0.500  0.000  1.000  1.0
  O  O18  1  0.787  0.575  0.748  1.0
  O  O19  1  0.787  0.575  0.252  1.0
  O  O20  1  0.500  1.000  0.500  1.0
  O  O21  1  0.787  0.213  0.252  1.0
  O  O22  1  0.787  0.213  0.748  1.0
  O  O23  1  0.000  0.500  0.500  1.0
  O  O24  1  0.000  0.500  1.000  1.0
[/CIF]
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