The crystal structure described by KSm2CuS4 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. Sm(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Sm(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 Sm(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Sm(1) atoms. In the second S site, S(2) is bonded to two equivalent K(1), three equivalent Sm(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing SK2Sm3Cu 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 Sm(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KSm2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.176
_cell_length_b   7.176
_cell_length_c   13.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.381
_symmetry_Int_Tables_number   1
_cell_volume   386.512
_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  0.108  0.892  0.250  1.0
  K  K1  1  0.892  0.108  0.750  1.0
  Sm  Sm2  1  0.634  0.366  0.937  1.0
  Sm  Sm3  1  0.366  0.634  0.437  1.0
  Sm  Sm4  1  0.634  0.366  0.563  1.0
  Sm  Sm5  1  0.366  0.634  0.063  1.0
  Cu  Cu6  1  0.162  0.838  0.750  1.0
  Cu  Cu7  1  0.838  0.162  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  0.114  1.0
  S  S11  1  0.263  0.737  0.886  1.0
  S  S12  1  0.569  0.431  0.750  1.0
  S  S13  1  0.737  0.263  0.386  1.0
  S  S14  1  0.431  0.569  0.250  1.0
  S  S15  1  0.263  0.737  0.614  1.0
[/CIF]
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The crystal structure described by KSm2CuS4 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. Sm(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Sm(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 Sm(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Sm(1) atoms. In the second S site, S(2) is bonded to two equivalent K(1), three equivalent Sm(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing SK2Sm3Cu 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 Sm(1), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_KSm2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.176
_cell_length_b   7.176
_cell_length_c   13.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.381
_symmetry_Int_Tables_number   1
_cell_volume   386.512
_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  0.108  0.892  0.250  1.0
  K  K1  1  0.892  0.108  0.750  1.0
  Sm  Sm2  1  0.634  0.366  0.937  1.0
  Sm  Sm3  1  0.366  0.634  0.437  1.0
  Sm  Sm4  1  0.634  0.366  0.563  1.0
  Sm  Sm5  1  0.366  0.634  0.063  1.0
  Cu  Cu6  1  0.162  0.838  0.750  1.0
  Cu  Cu7  1  0.838  0.162  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  0.114  1.0
  S  S11  1  0.263  0.737  0.886  1.0
  S  S12  1  0.569  0.431  0.750  1.0
  S  S13  1  0.737  0.263  0.386  1.0
  S  S14  1  0.431  0.569  0.250  1.0
  S  S15  1  0.263  0.737  0.614  1.0
[/CIF]
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