The crystal structure described by KTb2CuS4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. Tb(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form TbS6 octahedra that share corners with three equivalent Tb(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Tb(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-38°. Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Tb(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Tb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Tb(1) atoms. In the second S site, S(2) is bonded to two equivalent K(1), three equivalent Tb(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing SK2Tb3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Tb(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.074
_cell_length_b   7.074
_cell_length_c   13.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.387
_symmetry_Int_Tables_number   1
_cell_volume   371.385
_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  0.109  0.891  0.250  1.0
  K  K1  1  0.891  0.109  0.750  1.0
  Tb  Tb2  1  0.634  0.366  0.937  1.0
  Tb  Tb3  1  0.366  0.634  0.437  1.0
  Tb  Tb4  1  0.634  0.366  0.563  1.0
  Tb  Tb5  1  0.366  0.634  0.063  1.0
  Cu  Cu6  1  0.163  0.837  0.750  1.0
  Cu  Cu7  1  0.837  0.163  0.250  1.0
  S  S8  1  0.000  0.000  0.500  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.737  0.263  0.111  1.0
  S  S11  1  0.263  0.737  0.889  1.0
  S  S12  1  0.569  0.431  0.750  1.0
  S  S13  1  0.737  0.263  0.389  1.0
  S  S14  1  0.431  0.569  0.250  1.0
  S  S15  1  0.263  0.737  0.611  1.0
[/CIF]
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The crystal structure described by KTb2CuS4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(2) atoms. Tb(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form TbS6 octahedra that share corners with three equivalent Tb(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Tb(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-38°. Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Tb(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Tb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Tb(1) atoms. In the second S site, S(2) is bonded to two equivalent K(1), three equivalent Tb(1), and one Cu(1) atom to form a mixture of distorted corner, edge, and face-sharing SK2Tb3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Tb(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTb2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.074
_cell_length_b   7.074
_cell_length_c   13.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.387
_symmetry_Int_Tables_number   1
_cell_volume   371.385
_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  0.109  0.891  0.250  1.0
  K  K1  1  0.891  0.109  0.750  1.0
  Tb  Tb2  1  0.634  0.366  0.937  1.0
  Tb  Tb3  1  0.366  0.634  0.437  1.0
  Tb  Tb4  1  0.634  0.366  0.563  1.0
  Tb  Tb5  1  0.366  0.634  0.063  1.0
  Cu  Cu6  1  0.163  0.837  0.750  1.0
  Cu  Cu7  1  0.837  0.163  0.250  1.0
  S  S8  1  0.000  0.000  0.500  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.737  0.263  0.111  1.0
  S  S11  1  0.263  0.737  0.889  1.0
  S  S12  1  0.569  0.431  0.750  1.0
  S  S13  1  0.737  0.263  0.389  1.0
  S  S14  1  0.431  0.569  0.250  1.0
  S  S15  1  0.263  0.737  0.611  1.0
[/CIF]
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