The compound described by Tl3TaSe4 crystallizes in the cubic I-43m space group. The structure consists of a Tl3TaSe4 framework. Ta(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Tl(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Ta(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeTaTl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaTl3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   6.900
_cell_length_c   6.900
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   252.851
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.500  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.000  0.000  0.652  1.0
  Se  Se5  1  0.000  0.652  0.000  1.0
  Se  Se6  1  0.652  0.000  0.000  1.0
  Se  Se7  1  0.348  0.348  0.348  1.0
[/CIF]
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The compound described by Tl3TaSe4 crystallizes in the cubic I-43m space group. The structure consists of a Tl3TaSe4 framework. Ta(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Tl(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Ta(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing SeTaTl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaTl3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.900
_cell_length_b   6.900
_cell_length_c   6.900
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   252.851
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.500  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.000  0.000  0.652  1.0
  Se  Se5  1  0.000  0.652  0.000  1.0
  Se  Se6  1  0.652  0.000  0.000  1.0
  Se  Se7  1  0.348  0.348  0.348  1.0
[/CIF]
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