The compound described by KThCuS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. Th(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ThS6 octahedra that share corners with two equivalent Th(1)S6 octahedra, edges with two equivalent Th(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Th(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Th(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KThCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.352
_cell_length_b   7.352
_cell_length_c   10.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.687
_symmetry_Int_Tables_number   1
_cell_volume   305.890
_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
  K  K0  1  0.256  0.744  0.250  1.0
  K  K1  1  0.744  0.256  0.750  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Th  Th3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.530  0.470  0.250  1.0
  Cu  Cu5  1  0.470  0.530  0.750  1.0
  S  S6  1  0.376  0.624  0.931  1.0
  S  S7  1  0.624  0.376  0.069  1.0
  S  S8  1  0.064  0.936  0.750  1.0
  S  S9  1  0.936  0.064  0.250  1.0
  S  S10  1  0.624  0.376  0.431  1.0
  S  S11  1  0.376  0.624  0.569  1.0
[/CIF]
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The compound described by KThCuS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. Th(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ThS6 octahedra that share corners with two equivalent Th(1)S6 octahedra, edges with two equivalent Th(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Th(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Th(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KThCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.352
_cell_length_b   7.352
_cell_length_c   10.588
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.687
_symmetry_Int_Tables_number   1
_cell_volume   305.890
_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
  K  K0  1  0.256  0.744  0.250  1.0
  K  K1  1  0.744  0.256  0.750  1.0
  Th  Th2  1  0.000  0.000  0.000  1.0
  Th  Th3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.530  0.470  0.250  1.0
  Cu  Cu5  1  0.470  0.530  0.750  1.0
  S  S6  1  0.376  0.624  0.931  1.0
  S  S7  1  0.624  0.376  0.069  1.0
  S  S8  1  0.064  0.936  0.750  1.0
  S  S9  1  0.936  0.064  0.250  1.0
  S  S10  1  0.624  0.376  0.431  1.0
  S  S11  1  0.376  0.624  0.569  1.0
[/CIF]
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