The compound described by ThCuTlSe3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ThSe6 octahedra that share corners with two equivalent Th(1)Se6 octahedra, edges with two equivalent Th(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Th(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Th(1), one Cu(1), and two equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent Th(1), two equivalent Cu(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_ThTlCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.549
_cell_length_b   7.549
_cell_length_c   10.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.576
_symmetry_Int_Tables_number   1
_cell_volume   335.402
_cell_formula_units_Z   2
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
  Th  Th0  1  0.000  0.000  0.500  1.0
  Th  Th1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.252  0.748  0.250  1.0
  Tl  Tl3  1  0.748  0.252  0.750  1.0
  Cu  Cu4  1  0.535  0.465  0.250  1.0
  Cu  Cu5  1  0.465  0.535  0.750  1.0
  Se  Se6  1  0.630  0.370  0.435  1.0
  Se  Se7  1  0.370  0.630  0.565  1.0
  Se  Se8  1  0.630  0.370  0.065  1.0
  Se  Se9  1  0.370  0.630  0.935  1.0
  Se  Se10  1  0.934  0.066  0.250  1.0
  Se  Se11  1  0.066  0.934  0.750  1.0
[/CIF]
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The compound described by ThCuTlSe3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ThSe6 octahedra that share corners with two equivalent Th(1)Se6 octahedra, edges with two equivalent Th(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Th(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Th(1), one Cu(1), and two equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to two equivalent Th(1), two equivalent Cu(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_ThTlCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.549
_cell_length_b   7.549
_cell_length_c   10.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.576
_symmetry_Int_Tables_number   1
_cell_volume   335.402
_cell_formula_units_Z   2
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
  Th  Th0  1  0.000  0.000  0.500  1.0
  Th  Th1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.252  0.748  0.250  1.0
  Tl  Tl3  1  0.748  0.252  0.750  1.0
  Cu  Cu4  1  0.535  0.465  0.250  1.0
  Cu  Cu5  1  0.465  0.535  0.750  1.0
  Se  Se6  1  0.630  0.370  0.435  1.0
  Se  Se7  1  0.370  0.630  0.565  1.0
  Se  Se8  1  0.630  0.370  0.065  1.0
  Se  Se9  1  0.370  0.630  0.935  1.0
  Se  Se10  1  0.934  0.066  0.250  1.0
  Se  Se11  1  0.066  0.934  0.750  1.0
[/CIF]
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