The crystal structure described by Cu3ZnTlSe4 crystallizes in the cubic P-43m space group. Cu(1) is bonded to two equivalent Tl(1) and four equivalent Se(1) atoms to form distorted CuTl2Se4 tetrahedra that share corners with two equivalent Cu(1)Tl2Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, edges with two equivalent Tl(1)Cu6Se4 tetrahedra, and edges with eight equivalent Cu(1)Tl2Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Tl(1)Cu6Se4 tetrahedra and corners with twelve equivalent Cu(1)Tl2Se4 tetrahedra. Tl(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted TlCu6Se4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with six equivalent Tl(1)Cu6Se4 tetrahedra, and edges with six equivalent Cu(1)Tl2Se4 tetrahedra. Se(1) is bonded in a 5-coordinate geometry to three equivalent Cu(1), one Zn(1), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlZnCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.921
_cell_length_c   5.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.534
_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
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.262  0.262  0.262  1.0
  Se  Se6  1  0.738  0.738  0.262  1.0
  Se  Se7  1  0.262  0.738  0.738  1.0
  Se  Se8  1  0.738  0.262  0.738  1.0
[/CIF]
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The crystal structure described by Cu3ZnTlSe4 crystallizes in the cubic P-43m space group. Cu(1) is bonded to two equivalent Tl(1) and four equivalent Se(1) atoms to form distorted CuTl2Se4 tetrahedra that share corners with two equivalent Cu(1)Tl2Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, edges with two equivalent Tl(1)Cu6Se4 tetrahedra, and edges with eight equivalent Cu(1)Tl2Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Tl(1)Cu6Se4 tetrahedra and corners with twelve equivalent Cu(1)Tl2Se4 tetrahedra. Tl(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted TlCu6Se4 tetrahedra that share corners with four equivalent Zn(1)Se4 tetrahedra, corners with six equivalent Tl(1)Cu6Se4 tetrahedra, and edges with six equivalent Cu(1)Tl2Se4 tetrahedra. Se(1) is bonded in a 5-coordinate geometry to three equivalent Cu(1), one Zn(1), and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlZnCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.921
_cell_length_c   5.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.534
_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
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Se  Se5  1  0.262  0.262  0.262  1.0
  Se  Se6  1  0.738  0.738  0.262  1.0
  Se  Se7  1  0.262  0.738  0.738  1.0
  Se  Se8  1  0.738  0.262  0.738  1.0
[/CIF]
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