The material described by KBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. K(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted CuS4 trigonal pyramids that share  a cornercorner with one Bi(2)S6 octahedra, corners with two equivalent Cu(1)S4 trigonal pyramids, and edges with two equivalent Bi(2)S6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. In the second Bi site, Bi(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form BiS6 octahedra that share  a cornercorner with one Cu(1)S4 trigonal pyramid, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Cu(1)S4 trigonal pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one K(1), two equivalent Bi(1), and two equivalent Bi(2) atoms to form SKBi4 square pyramids that share corners with two equivalent S(4)K2CuBi3 octahedra, corners with six equivalent S(3)K2CuBi3 octahedra,  an edgeedge with one S(3)K2CuBi3 octahedra, edges with three equivalent S(4)K2CuBi3 octahedra, and edges with two equivalent S(1)KBi4 square pyramids. The corner-sharing octahedral tilt angles range from 0-82°. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Cu(1), one Bi(1), and one Bi(2) atom. In the third S site, S(3) is bonded to two equivalent K(1), one Cu(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SK2CuBi3 octahedra that share corners with two equivalent S(4)K2CuBi3 octahedra, corners with six equivalent S(1)KBi4 square pyramids, edges with two equivalent S(3)K2CuBi3 octahedra, edges with two equivalent S(4)K2CuBi3 octahedra,  an edgeedge with one S(1)KBi4 square pyramid, and  a faceface with one S(4)K2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth S site, S(4) is bonded to two equivalent K(1), one Cu(1), one Bi(1), and two equivalent Bi(2) atoms to form SK2CuBi3 octahedra that share corners with two equivalent S(3)K2CuBi3 octahedra, corners with two equivalent S(1)KBi4 square pyramids, edges with two equivalent S(3)K2CuBi3 octahedra, edges with two equivalent S(4)K2CuBi3 octahedra, edges with three equivalent S(1)KBi4 square pyramids, and  a faceface with one S(3)K2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCu(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   14.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.652
_symmetry_Int_Tables_number   1
_cell_volume   407.447
_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  0.888  0.112  0.994  1.0
  K  K1  1  0.112  0.888  0.494  1.0
  Cu  Cu2  1  0.853  0.147  0.525  1.0
  Cu  Cu3  1  0.147  0.853  0.025  1.0
  Bi  Bi4  1  0.651  0.349  0.204  1.0
  Bi  Bi5  1  0.349  0.651  0.704  1.0
  Bi  Bi6  1  0.618  0.382  0.821  1.0
  Bi  Bi7  1  0.382  0.618  0.321  1.0
  S  S8  1  0.017  0.983  0.274  1.0
  S  S9  1  0.983  0.017  0.774  1.0
  S  S10  1  0.429  0.571  0.502  1.0
  S  S11  1  0.268  0.732  0.139  1.0
  S  S12  1  0.748  0.252  0.367  1.0
  S  S13  1  0.571  0.429  0.002  1.0
  S  S14  1  0.252  0.748  0.867  1.0
  S  S15  1  0.732  0.268  0.639  1.0
[/CIF]
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The material described by KBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. K(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Cu(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form distorted CuS4 trigonal pyramids that share  a cornercorner with one Bi(2)S6 octahedra, corners with two equivalent Cu(1)S4 trigonal pyramids, and edges with two equivalent Bi(2)S6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. In the second Bi site, Bi(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form BiS6 octahedra that share  a cornercorner with one Cu(1)S4 trigonal pyramid, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Cu(1)S4 trigonal pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one K(1), two equivalent Bi(1), and two equivalent Bi(2) atoms to form SKBi4 square pyramids that share corners with two equivalent S(4)K2CuBi3 octahedra, corners with six equivalent S(3)K2CuBi3 octahedra,  an edgeedge with one S(3)K2CuBi3 octahedra, edges with three equivalent S(4)K2CuBi3 octahedra, and edges with two equivalent S(1)KBi4 square pyramids. The corner-sharing octahedral tilt angles range from 0-82°. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Cu(1), one Bi(1), and one Bi(2) atom. In the third S site, S(3) is bonded to two equivalent K(1), one Cu(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SK2CuBi3 octahedra that share corners with two equivalent S(4)K2CuBi3 octahedra, corners with six equivalent S(1)KBi4 square pyramids, edges with two equivalent S(3)K2CuBi3 octahedra, edges with two equivalent S(4)K2CuBi3 octahedra,  an edgeedge with one S(1)KBi4 square pyramid, and  a faceface with one S(4)K2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°. In the fourth S site, S(4) is bonded to two equivalent K(1), one Cu(1), one Bi(1), and two equivalent Bi(2) atoms to form SK2CuBi3 octahedra that share corners with two equivalent S(3)K2CuBi3 octahedra, corners with two equivalent S(1)KBi4 square pyramids, edges with two equivalent S(3)K2CuBi3 octahedra, edges with two equivalent S(4)K2CuBi3 octahedra, edges with three equivalent S(1)KBi4 square pyramids, and  a faceface with one S(3)K2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCu(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.261
_cell_length_c   14.445
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.652
_symmetry_Int_Tables_number   1
_cell_volume   407.447
_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  0.888  0.112  0.994  1.0
  K  K1  1  0.112  0.888  0.494  1.0
  Cu  Cu2  1  0.853  0.147  0.525  1.0
  Cu  Cu3  1  0.147  0.853  0.025  1.0
  Bi  Bi4  1  0.651  0.349  0.204  1.0
  Bi  Bi5  1  0.349  0.651  0.704  1.0
  Bi  Bi6  1  0.618  0.382  0.821  1.0
  Bi  Bi7  1  0.382  0.618  0.321  1.0
  S  S8  1  0.017  0.983  0.274  1.0
  S  S9  1  0.983  0.017  0.774  1.0
  S  S10  1  0.429  0.571  0.502  1.0
  S  S11  1  0.268  0.732  0.139  1.0
  S  S12  1  0.748  0.252  0.367  1.0
  S  S13  1  0.571  0.429  0.002  1.0
  S  S14  1  0.252  0.748  0.867  1.0
  S  S15  1  0.732  0.268  0.639  1.0
[/CIF]
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