The material structure described by NiCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Cu(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2NiSn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.310
_cell_length_b   7.310
_cell_length_c   7.310
_cell_angle_alpha   60.605
_cell_angle_beta   60.605
_cell_angle_gamma   60.605
_symmetry_Int_Tables_number   1
_cell_volume   279.997
_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  0.382  0.382  0.382  1.0
  Cu  Cu1  1  0.618  0.618  0.618  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.000  1.0
  Sn  Sn4  1  0.000  0.000  0.500  1.0
  Sn  Sn5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.764  0.233  0.764  1.0
  S  S7  1  0.749  0.749  0.749  1.0
  S  S8  1  0.767  0.236  0.236  1.0
  S  S9  1  0.236  0.236  0.767  1.0
  S  S10  1  0.236  0.767  0.236  1.0
  S  S11  1  0.251  0.251  0.251  1.0
  S  S12  1  0.233  0.764  0.764  1.0
  S  S13  1  0.764  0.764  0.233  1.0
[/CIF]
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The material structure described by NiCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Cu(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2NiSn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.310
_cell_length_b   7.310
_cell_length_c   7.310
_cell_angle_alpha   60.605
_cell_angle_beta   60.605
_cell_angle_gamma   60.605
_symmetry_Int_Tables_number   1
_cell_volume   279.997
_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  0.382  0.382  0.382  1.0
  Cu  Cu1  1  0.618  0.618  0.618  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.000  1.0
  Sn  Sn4  1  0.000  0.000  0.500  1.0
  Sn  Sn5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.764  0.233  0.764  1.0
  S  S7  1  0.749  0.749  0.749  1.0
  S  S8  1  0.767  0.236  0.236  1.0
  S  S9  1  0.236  0.236  0.767  1.0
  S  S10  1  0.236  0.767  0.236  1.0
  S  S11  1  0.251  0.251  0.251  1.0
  S  S12  1  0.233  0.764  0.764  1.0
  S  S13  1  0.764  0.764  0.233  1.0
[/CIF]
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