The structure described by Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CoS6 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, and edges with six equivalent Co(1)S6 octahedra. In the second Co site, Co(2) is bonded to four equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with twelve equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with three equivalent S(1)Co3Ni trigonal pyramids, corners with nine equivalent S(2)Co4 trigonal pyramids, and edges with three equivalent S(1)Co3Ni trigonal pyramids. In the second S site, S(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted SCo4 trigonal pyramids that share corners with three equivalent S(2)Co4 trigonal pyramids, corners with nine equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)Co4 trigonal pyramids. is represented by the CIF file [CIF]
data_Co5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.624
_cell_length_b   6.624
_cell_length_c   6.624
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   205.475
_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  0.626  0.626  0.123  1.0
  Co  Co1  1  0.626  0.123  0.626  1.0
  Co  Co2  1  0.123  0.626  0.626  1.0
  Co  Co3  1  0.626  0.626  0.626  1.0
  Co  Co4  1  0.250  0.250  0.250  1.0
  Ni  Ni5  1  1.000  1.000  0.000  1.0
  S  S6  1  0.865  0.865  0.405  1.0
  S  S7  1  0.865  0.405  0.865  1.0
  S  S8  1  0.405  0.865  0.865  1.0
  S  S9  1  0.865  0.865  0.865  1.0
  S  S10  1  0.386  0.386  0.843  1.0
  S  S11  1  0.386  0.843  0.386  1.0
  S  S12  1  0.843  0.386  0.386  1.0
  S  S13  1  0.386  0.386  0.386  1.0
[/CIF]
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The structure described by Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CoS6 octahedra that share corners with three equivalent Co(2)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, and edges with six equivalent Co(1)S6 octahedra. In the second Co site, Co(2) is bonded to four equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with twelve equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted SCo3Ni trigonal pyramids that share corners with three equivalent S(1)Co3Ni trigonal pyramids, corners with nine equivalent S(2)Co4 trigonal pyramids, and edges with three equivalent S(1)Co3Ni trigonal pyramids. In the second S site, S(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form distorted SCo4 trigonal pyramids that share corners with three equivalent S(2)Co4 trigonal pyramids, corners with nine equivalent S(1)Co3Ni trigonal pyramids, and edges with three equivalent S(2)Co4 trigonal pyramids. is represented by the CIF file [CIF]
data_Co5NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.624
_cell_length_b   6.624
_cell_length_c   6.624
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   205.475
_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  0.626  0.626  0.123  1.0
  Co  Co1  1  0.626  0.123  0.626  1.0
  Co  Co2  1  0.123  0.626  0.626  1.0
  Co  Co3  1  0.626  0.626  0.626  1.0
  Co  Co4  1  0.250  0.250  0.250  1.0
  Ni  Ni5  1  1.000  1.000  0.000  1.0
  S  S6  1  0.865  0.865  0.405  1.0
  S  S7  1  0.865  0.405  0.865  1.0
  S  S8  1  0.405  0.865  0.865  1.0
  S  S9  1  0.865  0.865  0.865  1.0
  S  S10  1  0.386  0.386  0.843  1.0
  S  S11  1  0.386  0.843  0.386  1.0
  S  S12  1  0.843  0.386  0.386  1.0
  S  S13  1  0.386  0.386  0.386  1.0
[/CIF]
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