The material described by TlBiTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra, edges with four equivalent Tl(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Tl(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Te(2)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form TeTl4Bi2 octahedra that share corners with six equivalent Te(2)Tl4Bi2 octahedra, edges with four equivalent Te(2)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.595
_cell_length_b   4.595
_cell_length_c   6.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.715
_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  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by TlBiTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form TlTe6 octahedra that share corners with six equivalent Tl(1)Te6 octahedra, edges with four equivalent Tl(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Tl(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Te(2)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form TeTl4Bi2 octahedra that share corners with six equivalent Te(2)Tl4Bi2 octahedra, edges with four equivalent Te(2)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.595
_cell_length_b   4.595
_cell_length_c   6.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.715
_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  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
[/CIF]
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