The material structure described by Cu9S5 crystallizes in the trigonal R-3m space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Cu(3) and six equivalent S(2) atoms to form CuCu6S6 cuboctahedra that share corners with six equivalent Cu(4)S4 tetrahedra, corners with six equivalent S(2)Cu7 trigonal pyramids, edges with six equivalent S(2)Cu7 trigonal pyramids, and faces with six equivalent Cu(1)Cu6S6 cuboctahedra. In the second Cu site, Cu(2) is bonded to one S(1) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to three equivalent Cu(1) and three equivalent S(2) atoms. In the fourth Cu site, Cu(4) is bonded to one S(2) and three equivalent S(3) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(1)Cu6S6 cuboctahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(4)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one S(3) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to two equivalent Cu(2) and six equivalent Cu(5) atoms. In the second S site, S(2) is bonded to one Cu(4), three equivalent Cu(1), and three equivalent Cu(3) atoms to form distorted SCu7 trigonal pyramids that share corners with three equivalent Cu(1)Cu6S6 cuboctahedra, corners with three equivalent S(2)Cu7 trigonal pyramids, edges with three equivalent Cu(1)Cu6S6 cuboctahedra, and edges with nine equivalent S(2)Cu7 trigonal pyramids. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Cu(5), three equivalent Cu(2), and three equivalent Cu(4) atoms. is represented by the CIF card [CIF]
data_Cu9S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.227
_cell_length_b   16.227
_cell_length_c   16.227
_cell_angle_alpha   13.710
_cell_angle_beta   13.710
_cell_angle_gamma   13.710
_symmetry_Int_Tables_number   1
_cell_volume   208.873
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.052  0.052  0.052  1.0
  Cu  Cu2  1  0.948  0.948  0.948  1.0
  Cu  Cu3  1  0.137  0.137  0.137  1.0
  Cu  Cu4  1  0.863  0.863  0.863  1.0
  Cu  Cu5  1  0.248  0.248  0.248  1.0
  Cu  Cu6  1  0.752  0.752  0.752  1.0
  Cu  Cu7  1  0.352  0.352  0.352  1.0
  Cu  Cu8  1  0.648  0.648  0.648  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.201  0.201  0.201  1.0
  S  S11  1  0.799  0.799  0.799  1.0
  S  S12  1  0.400  0.400  0.400  1.0
  S  S13  1  0.600  0.600  0.600  1.0
[/CIF]
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The material structure described by Cu9S5 crystallizes in the trigonal R-3m space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Cu(3) and six equivalent S(2) atoms to form CuCu6S6 cuboctahedra that share corners with six equivalent Cu(4)S4 tetrahedra, corners with six equivalent S(2)Cu7 trigonal pyramids, edges with six equivalent S(2)Cu7 trigonal pyramids, and faces with six equivalent Cu(1)Cu6S6 cuboctahedra. In the second Cu site, Cu(2) is bonded to one S(1) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to three equivalent Cu(1) and three equivalent S(2) atoms. In the fourth Cu site, Cu(4) is bonded to one S(2) and three equivalent S(3) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(1)Cu6S6 cuboctahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(5)S4 tetrahedra, corners with six equivalent Cu(4)S4 tetrahedra, and edges with three equivalent Cu(2)S4 tetrahedra. In the fifth Cu site, Cu(5) is bonded to one S(3) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to two equivalent Cu(2) and six equivalent Cu(5) atoms. In the second S site, S(2) is bonded to one Cu(4), three equivalent Cu(1), and three equivalent Cu(3) atoms to form distorted SCu7 trigonal pyramids that share corners with three equivalent Cu(1)Cu6S6 cuboctahedra, corners with three equivalent S(2)Cu7 trigonal pyramids, edges with three equivalent Cu(1)Cu6S6 cuboctahedra, and edges with nine equivalent S(2)Cu7 trigonal pyramids. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Cu(5), three equivalent Cu(2), and three equivalent Cu(4) atoms. is represented by the CIF card [CIF]
data_Cu9S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.227
_cell_length_b   16.227
_cell_length_c   16.227
_cell_angle_alpha   13.710
_cell_angle_beta   13.710
_cell_angle_gamma   13.710
_symmetry_Int_Tables_number   1
_cell_volume   208.873
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.052  0.052  0.052  1.0
  Cu  Cu2  1  0.948  0.948  0.948  1.0
  Cu  Cu3  1  0.137  0.137  0.137  1.0
  Cu  Cu4  1  0.863  0.863  0.863  1.0
  Cu  Cu5  1  0.248  0.248  0.248  1.0
  Cu  Cu6  1  0.752  0.752  0.752  1.0
  Cu  Cu7  1  0.352  0.352  0.352  1.0
  Cu  Cu8  1  0.648  0.648  0.648  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.201  0.201  0.201  1.0
  S  S11  1  0.799  0.799  0.799  1.0
  S  S12  1  0.400  0.400  0.400  1.0
  S  S13  1  0.600  0.600  0.600  1.0
[/CIF]
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