The crystal structure described by CsBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. Cs(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(2), one S(3), and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Bi(1)S6 octahedra, corners with three equivalent Bi(2)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form BiS6 octahedra that share corners with two equivalent Bi(2)S5 square pyramids,  a cornercorner with one Cu(1)S4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with three equivalent Bi(2)S5 square pyramids, and edges with two equivalent Cu(1)S4 tetrahedra. In the second Bi site, Bi(2) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS5 square pyramids that share corners with two equivalent Bi(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with two equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cs(1), two equivalent Bi(1), and two equivalent Bi(2) atoms to form distorted SCsBi4 square pyramids that share corners with two equivalent S(3)Cs2CuBi3 octahedra, corners with six equivalent S(2)Cs2CuBi3 octahedra,  an edgeedge with one S(2)Cs2CuBi3 octahedra, edges with three equivalent S(3)Cs2CuBi3 octahedra, and edges with two equivalent S(1)CsBi4 square pyramids. The corner-sharing octahedral tilt angles range from 2-81°. In the second S site, S(2) is bonded to two equivalent Cs(1), one Cu(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent S(3)Cs2CuBi3 octahedra, corners with six equivalent S(1)CsBi4 square pyramids, edges with two equivalent S(2)Cs2CuBi3 octahedra, edges with two equivalent S(3)Cs2CuBi3 octahedra,  an edgeedge with one S(1)CsBi4 square pyramid, and  a faceface with one S(3)Cs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third S site, S(3) is bonded to two equivalent Cs(1), one Cu(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent S(2)Cs2CuBi3 octahedra, corners with two equivalent S(1)CsBi4 square pyramids, edges with two equivalent S(2)Cs2CuBi3 octahedra, edges with two equivalent S(3)Cs2CuBi3 octahedra, edges with three equivalent S(1)CsBi4 square pyramids, and  a faceface with one S(2)Cs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cu(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.477
_cell_length_b   7.477
_cell_length_c   14.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.285
_symmetry_Int_Tables_number   1
_cell_volume   434.746
_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
  Cs  Cs0  1  0.107  0.893  0.499  1.0
  Cs  Cs1  1  0.893  0.107  0.999  1.0
  Cu  Cu2  1  0.155  0.845  0.012  1.0
  Cu  Cu3  1  0.845  0.155  0.512  1.0
  Bi  Bi4  1  0.377  0.623  0.312  1.0
  Bi  Bi5  1  0.623  0.377  0.812  1.0
  Bi  Bi6  1  0.645  0.355  0.204  1.0
  Bi  Bi7  1  0.355  0.645  0.704  1.0
  S  S8  1  0.994  0.006  0.764  1.0
  S  S9  1  0.746  0.254  0.639  1.0
  S  S10  1  0.254  0.746  0.139  1.0
  S  S11  1  0.006  0.994  0.264  1.0
  S  S12  1  0.745  0.255  0.356  1.0
  S  S13  1  0.412  0.588  0.490  1.0
  S  S14  1  0.588  0.412  0.990  1.0
  S  S15  1  0.255  0.745  0.856  1.0
[/CIF]
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The crystal structure described by CsBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. Cs(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(2), one S(3), and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Bi(1)S6 octahedra, corners with three equivalent Bi(2)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form BiS6 octahedra that share corners with two equivalent Bi(2)S5 square pyramids,  a cornercorner with one Cu(1)S4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, edges with three equivalent Bi(2)S5 square pyramids, and edges with two equivalent Cu(1)S4 tetrahedra. In the second Bi site, Bi(2) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS5 square pyramids that share corners with two equivalent Bi(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with two equivalent Bi(2)S5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cs(1), two equivalent Bi(1), and two equivalent Bi(2) atoms to form distorted SCsBi4 square pyramids that share corners with two equivalent S(3)Cs2CuBi3 octahedra, corners with six equivalent S(2)Cs2CuBi3 octahedra,  an edgeedge with one S(2)Cs2CuBi3 octahedra, edges with three equivalent S(3)Cs2CuBi3 octahedra, and edges with two equivalent S(1)CsBi4 square pyramids. The corner-sharing octahedral tilt angles range from 2-81°. In the second S site, S(2) is bonded to two equivalent Cs(1), one Cu(1), one Bi(1), and two equivalent Bi(2) atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent S(3)Cs2CuBi3 octahedra, corners with six equivalent S(1)CsBi4 square pyramids, edges with two equivalent S(2)Cs2CuBi3 octahedra, edges with two equivalent S(3)Cs2CuBi3 octahedra,  an edgeedge with one S(1)CsBi4 square pyramid, and  a faceface with one S(3)Cs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third S site, S(3) is bonded to two equivalent Cs(1), one Cu(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent S(2)Cs2CuBi3 octahedra, corners with two equivalent S(1)CsBi4 square pyramids, edges with two equivalent S(2)Cs2CuBi3 octahedra, edges with two equivalent S(3)Cs2CuBi3 octahedra, edges with three equivalent S(1)CsBi4 square pyramids, and  a faceface with one S(2)Cs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cu(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.477
_cell_length_b   7.477
_cell_length_c   14.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.285
_symmetry_Int_Tables_number   1
_cell_volume   434.746
_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
  Cs  Cs0  1  0.107  0.893  0.499  1.0
  Cs  Cs1  1  0.893  0.107  0.999  1.0
  Cu  Cu2  1  0.155  0.845  0.012  1.0
  Cu  Cu3  1  0.845  0.155  0.512  1.0
  Bi  Bi4  1  0.377  0.623  0.312  1.0
  Bi  Bi5  1  0.623  0.377  0.812  1.0
  Bi  Bi6  1  0.645  0.355  0.204  1.0
  Bi  Bi7  1  0.355  0.645  0.704  1.0
  S  S8  1  0.994  0.006  0.764  1.0
  S  S9  1  0.746  0.254  0.639  1.0
  S  S10  1  0.254  0.746  0.139  1.0
  S  S11  1  0.006  0.994  0.264  1.0
  S  S12  1  0.745  0.255  0.356  1.0
  S  S13  1  0.412  0.588  0.490  1.0
  S  S14  1  0.588  0.412  0.990  1.0
  S  S15  1  0.255  0.745  0.856  1.0
[/CIF]
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