The compound described by Cu6BiS6 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one S(6) and three equivalent S(5) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(3) and three equivalent S(4) atoms to form CuS4 tetrahedra that share corners with three equivalent Bi(1)S6 octahedra and corners with six equivalent Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(5) atoms. In the fifth Cu site, Cu(5) is bonded to one S(5) and three equivalent S(6) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the sixth Cu site, Cu(6) is bonded in a trigonal planar geometry to one S(6) and two equivalent S(1) atoms. Bi(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form BiS6 octahedra that share corners with three equivalent Cu(3)S4 tetrahedra and edges with six equivalent Bi(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Cu(6) atoms to form distorted SCu4 tetrahedra that share corners with four equivalent S(1)Cu4 tetrahedra and corners with two equivalent S(6)Cu5 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cu(3) and three equivalent Bi(1) atoms. In the fourth S site, S(4) is bonded to one Cu(4) and three equivalent Cu(3) atoms to form corner-sharing SCu4 tetrahedra. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cu(5), two equivalent Cu(4), and three equivalent Cu(2) atoms. In the sixth S site, S(6) is bonded to one Cu(2), one Cu(6), and three equivalent Cu(5) atoms to form distorted SCu5 trigonal bipyramids that share corners with two equivalent S(1)Cu4 tetrahedra and corners with six equivalent S(6)Cu5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cu6BiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   3.903
_cell_length_c   19.091
_cell_angle_alpha   91.889
_cell_angle_beta   90.385
_cell_angle_gamma   117.496
_symmetry_Int_Tables_number   1
_cell_volume   250.938
_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  0.123  0.567  0.947  1.0
  Cu  Cu1  1  0.628  0.260  0.293  1.0
  Cu  Cu2  1  0.614  0.239  0.542  1.0
  Cu  Cu3  1  0.872  0.743  0.400  1.0
  Cu  Cu4  1  0.309  0.617  0.202  1.0
  Cu  Cu5  1  0.559  0.097  0.058  1.0
  Bi  Bi6  1  0.994  0.997  0.750  1.0
  S  S7  1  0.025  0.033  0.001  1.0
  S  S8  1  0.330  0.657  0.838  1.0
  S  S9  1  0.634  0.315  0.664  1.0
  S  S10  1  0.944  0.889  0.512  1.0
  S  S11  1  0.323  0.647  0.333  1.0
  S  S12  1  0.643  0.273  0.171  1.0
[/CIF]
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The compound described by Cu6BiS6 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to one S(6) and three equivalent S(5) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(3) and three equivalent S(4) atoms to form CuS4 tetrahedra that share corners with three equivalent Bi(1)S6 octahedra and corners with six equivalent Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-58°. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(4) and two equivalent S(5) atoms. In the fifth Cu site, Cu(5) is bonded to one S(5) and three equivalent S(6) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the sixth Cu site, Cu(6) is bonded in a trigonal planar geometry to one S(6) and two equivalent S(1) atoms. Bi(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form BiS6 octahedra that share corners with three equivalent Cu(3)S4 tetrahedra and edges with six equivalent Bi(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Cu(6) atoms to form distorted SCu4 tetrahedra that share corners with four equivalent S(1)Cu4 tetrahedra and corners with two equivalent S(6)Cu5 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cu(3) and three equivalent Bi(1) atoms. In the fourth S site, S(4) is bonded to one Cu(4) and three equivalent Cu(3) atoms to form corner-sharing SCu4 tetrahedra. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cu(5), two equivalent Cu(4), and three equivalent Cu(2) atoms. In the sixth S site, S(6) is bonded to one Cu(2), one Cu(6), and three equivalent Cu(5) atoms to form distorted SCu5 trigonal bipyramids that share corners with two equivalent S(1)Cu4 tetrahedra and corners with six equivalent S(6)Cu5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cu6BiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   3.903
_cell_length_c   19.091
_cell_angle_alpha   91.889
_cell_angle_beta   90.385
_cell_angle_gamma   117.496
_symmetry_Int_Tables_number   1
_cell_volume   250.938
_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  0.123  0.567  0.947  1.0
  Cu  Cu1  1  0.628  0.260  0.293  1.0
  Cu  Cu2  1  0.614  0.239  0.542  1.0
  Cu  Cu3  1  0.872  0.743  0.400  1.0
  Cu  Cu4  1  0.309  0.617  0.202  1.0
  Cu  Cu5  1  0.559  0.097  0.058  1.0
  Bi  Bi6  1  0.994  0.997  0.750  1.0
  S  S7  1  0.025  0.033  0.001  1.0
  S  S8  1  0.330  0.657  0.838  1.0
  S  S9  1  0.634  0.315  0.664  1.0
  S  S10  1  0.944  0.889  0.512  1.0
  S  S11  1  0.323  0.647  0.333  1.0
  S  S12  1  0.643  0.273  0.171  1.0
[/CIF]
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