The crystal structure described by Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form NiS4 tetrahedra that share corners with six equivalent Ni(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with three equivalent Ni(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Ni(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Ni(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Ni(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(2), one Cu(1), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_CuNi3(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.082
_cell_length_b   7.082
_cell_length_c   7.082
_cell_angle_alpha   119.712
_cell_angle_beta   119.171
_cell_angle_gamma   90.971
_symmetry_Int_Tables_number   1
_cell_volume   253.187
_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  0.757  0.257  0.500  1.0
  Ni  Ni1  1  0.995  0.995  0.000  1.0
  Ni  Ni2  1  0.374  0.624  0.250  1.0
  Ni  Ni3  1  0.374  0.125  0.750  1.0
  Sn  Sn4  1  0.875  0.625  0.250  1.0
  Sn  Sn5  1  0.375  0.625  0.750  1.0
  S  S6  1  0.140  0.900  0.760  1.0
  S  S7  1  0.140  0.381  0.240  1.0
  S  S8  1  0.611  0.882  0.729  1.0
  S  S9  1  0.153  0.882  0.271  1.0
  S  S10  1  0.607  0.353  0.745  1.0
  S  S11  1  0.607  0.862  0.255  1.0
  S  S12  1  0.148  0.371  0.777  1.0
  S  S13  1  0.593  0.371  0.223  1.0
[/CIF]
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The crystal structure described by Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form NiS4 tetrahedra that share corners with six equivalent Ni(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Ni site, Ni(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with three equivalent Ni(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Ni(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Ni(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Ni(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(2), one Cu(1), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_CuNi3(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.082
_cell_length_b   7.082
_cell_length_c   7.082
_cell_angle_alpha   119.712
_cell_angle_beta   119.171
_cell_angle_gamma   90.971
_symmetry_Int_Tables_number   1
_cell_volume   253.187
_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  0.757  0.257  0.500  1.0
  Ni  Ni1  1  0.995  0.995  0.000  1.0
  Ni  Ni2  1  0.374  0.624  0.250  1.0
  Ni  Ni3  1  0.374  0.125  0.750  1.0
  Sn  Sn4  1  0.875  0.625  0.250  1.0
  Sn  Sn5  1  0.375  0.625  0.750  1.0
  S  S6  1  0.140  0.900  0.760  1.0
  S  S7  1  0.140  0.381  0.240  1.0
  S  S8  1  0.611  0.882  0.729  1.0
  S  S9  1  0.153  0.882  0.271  1.0
  S  S10  1  0.607  0.353  0.745  1.0
  S  S11  1  0.607  0.862  0.255  1.0
  S  S12  1  0.148  0.371  0.777  1.0
  S  S13  1  0.593  0.371  0.223  1.0
[/CIF]
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