The material described by Co3Ni3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1) and three equivalent S(2) atoms to form CoS4 tetrahedra that share corners with three equivalent Co(2)S6 octahedra and corners with nine equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Co site, Co(2) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Co3Ni3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   60.137
_cell_angle_beta   60.137
_cell_angle_gamma   60.137
_symmetry_Int_Tables_number   1
_cell_volume   204.656
_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
  Co  Co0  1  0.625  0.625  0.625  1.0
  Co  Co1  1  0.375  0.375  0.375  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.244  0.244  0.244  1.0
  S  S7  1  0.241  0.770  0.241  1.0
  S  S8  1  0.770  0.241  0.241  1.0
  S  S9  1  0.241  0.241  0.770  1.0
  S  S10  1  0.756  0.756  0.756  1.0
  S  S11  1  0.759  0.230  0.759  1.0
  S  S12  1  0.230  0.759  0.759  1.0
  S  S13  1  0.759  0.759  0.230  1.0
[/CIF]
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The material described by Co3Ni3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1) and three equivalent S(2) atoms to form CoS4 tetrahedra that share corners with three equivalent Co(2)S6 octahedra and corners with nine equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Co site, Co(2) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Co3Ni3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   60.137
_cell_angle_beta   60.137
_cell_angle_gamma   60.137
_symmetry_Int_Tables_number   1
_cell_volume   204.656
_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
  Co  Co0  1  0.625  0.625  0.625  1.0
  Co  Co1  1  0.375  0.375  0.375  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.244  0.244  0.244  1.0
  S  S7  1  0.241  0.770  0.241  1.0
  S  S8  1  0.770  0.241  0.241  1.0
  S  S9  1  0.241  0.241  0.770  1.0
  S  S10  1  0.756  0.756  0.756  1.0
  S  S11  1  0.759  0.230  0.759  1.0
  S  S12  1  0.230  0.759  0.759  1.0
  S  S13  1  0.759  0.759  0.230  1.0
[/CIF]
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