The material structure described by CdTlSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Cd(1) is bonded to six equivalent Se(1) atoms to form CdSe6 octahedra that share corners with twelve equivalent Tl(1)Se6 octahedra, edges with six equivalent Cd(1)Se6 octahedra, and faces with two equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Tl(1) is bonded to six equivalent Se(1) atoms to form TlSe6 octahedra that share corners with twelve equivalent Cd(1)Se6 octahedra, edges with six equivalent Tl(1)Se6 octahedra, and faces with two equivalent Cd(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Se(1) is bonded in a 6-coordinate geometry to three equivalent Cd(1) and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   7.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.273
_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  0.500  1.0
  Cd  Cd1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.224  1.0
  Se  Se3  1  0.333  0.667  0.776  1.0
[/CIF]
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The material structure described by CdTlSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Cd(1) is bonded to six equivalent Se(1) atoms to form CdSe6 octahedra that share corners with twelve equivalent Tl(1)Se6 octahedra, edges with six equivalent Cd(1)Se6 octahedra, and faces with two equivalent Tl(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Tl(1) is bonded to six equivalent Se(1) atoms to form TlSe6 octahedra that share corners with twelve equivalent Cd(1)Se6 octahedra, edges with six equivalent Tl(1)Se6 octahedra, and faces with two equivalent Cd(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Se(1) is bonded in a 6-coordinate geometry to three equivalent Cd(1) and three equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   7.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   105.273
_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  0.500  1.0
  Cd  Cd1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.667  0.333  0.224  1.0
  Se  Se3  1  0.333  0.667  0.776  1.0
[/CIF]
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