The crystal structure described by Cu4Bi5S10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Bi(1)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(4) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Bi(3)S6 octahedra, corners with four equivalent Bi(1)S5 square pyramids, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Bi(1)S5 square pyramid, and edges with two equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-74°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS5 square pyramids that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Bi(3)S6 octahedra, edges with two equivalent Bi(1)S5 square pyramids, and  an edgeedge with one Cu(2)S4 tetrahedra. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(3) atoms. In the third Bi site, Bi(3) is bonded to two equivalent S(2) and four equivalent S(5) atoms to form BiS6 octahedra that share corners with six equivalent Cu(2)S4 tetrahedra, edges with two equivalent Bi(3)S6 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing SCu2Bi2 trigonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(2), one Bi(3), and two equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Bi(2) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Bi(1) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu4(BiS2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.968
_cell_length_b   8.968
_cell_length_c   12.871
_cell_angle_alpha   72.947
_cell_angle_beta   72.947
_cell_angle_gamma   24.974
_symmetry_Int_Tables_number   1
_cell_volume   416.886
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.904  0.904  0.513  1.0
  Cu  Cu1  1  0.096  0.096  0.487  1.0
  Cu  Cu2  1  0.715  0.715  0.946  1.0
  Cu  Cu3  1  0.285  0.285  0.054  1.0
  Bi  Bi4  1  0.412  0.412  0.774  1.0
  Bi  Bi5  1  0.588  0.588  0.226  1.0
  Bi  Bi6  1  0.199  0.199  0.663  1.0
  Bi  Bi7  1  0.801  0.801  0.337  1.0
  Bi  Bi8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.978  0.978  0.633  1.0
  S  S10  1  0.022  0.022  0.367  1.0
  S  S11  1  0.846  0.846  0.973  1.0
  S  S12  1  0.154  0.154  0.027  1.0
  S  S13  1  0.336  0.336  0.504  1.0
  S  S14  1  0.664  0.664  0.496  1.0
  S  S15  1  0.758  0.758  0.761  1.0
  S  S16  1  0.242  0.242  0.239  1.0
  S  S17  1  0.542  0.542  0.834  1.0
  S  S18  1  0.458  0.458  0.166  1.0
[/CIF]
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The crystal structure described by Cu4Bi5S10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Bi(1)S5 square pyramids, corners with two equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to one S(4) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Bi(3)S6 octahedra, corners with four equivalent Bi(1)S5 square pyramids, corners with two equivalent Cu(2)S4 tetrahedra,  an edgeedge with one Bi(1)S5 square pyramid, and edges with two equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-74°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted BiS5 square pyramids that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Bi(3)S6 octahedra, edges with two equivalent Bi(1)S5 square pyramids, and  an edgeedge with one Cu(2)S4 tetrahedra. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(3) atoms. In the third Bi site, Bi(3) is bonded to two equivalent S(2) and four equivalent S(5) atoms to form BiS6 octahedra that share corners with six equivalent Cu(2)S4 tetrahedra, edges with two equivalent Bi(3)S6 octahedra, and edges with four equivalent Bi(1)S5 square pyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing SCu2Bi2 trigonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(2), one Bi(3), and two equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Bi(2) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Bi(1) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu4(BiS2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.968
_cell_length_b   8.968
_cell_length_c   12.871
_cell_angle_alpha   72.947
_cell_angle_beta   72.947
_cell_angle_gamma   24.974
_symmetry_Int_Tables_number   1
_cell_volume   416.886
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.904  0.904  0.513  1.0
  Cu  Cu1  1  0.096  0.096  0.487  1.0
  Cu  Cu2  1  0.715  0.715  0.946  1.0
  Cu  Cu3  1  0.285  0.285  0.054  1.0
  Bi  Bi4  1  0.412  0.412  0.774  1.0
  Bi  Bi5  1  0.588  0.588  0.226  1.0
  Bi  Bi6  1  0.199  0.199  0.663  1.0
  Bi  Bi7  1  0.801  0.801  0.337  1.0
  Bi  Bi8  1  0.000  0.000  0.000  1.0
  S  S9  1  0.978  0.978  0.633  1.0
  S  S10  1  0.022  0.022  0.367  1.0
  S  S11  1  0.846  0.846  0.973  1.0
  S  S12  1  0.154  0.154  0.027  1.0
  S  S13  1  0.336  0.336  0.504  1.0
  S  S14  1  0.664  0.664  0.496  1.0
  S  S15  1  0.758  0.758  0.761  1.0
  S  S16  1  0.242  0.242  0.239  1.0
  S  S17  1  0.542  0.542  0.834  1.0
  S  S18  1  0.458  0.458  0.166  1.0
[/CIF]
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