The material structure described by Co3(Ni3S4)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Co(2)S4 tetrahedra, corners with six equivalent Ni(1)S4 tetrahedra, corners with six equivalent Ni(2)S4 tetrahedra, and corners with six equivalent Ni(3)S4 tetrahedra. In the second Co site, Co(2) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form distorted CoS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with four equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and edges with two equivalent Ni(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Co(2)S4 tetrahedra,  an edgeedge with one Ni(3)S4 tetrahedra, and edges with two equivalent Ni(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Ni site, Ni(2) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form distorted NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(2)S4 tetrahedra, corners with four equivalent Ni(3)S4 tetrahedra,  an edgeedge with one Co(2)S4 tetrahedra, and edges with two equivalent Ni(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third Ni site, Ni(3) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form distorted NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(3)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra,  an edgeedge with one Ni(1)S4 tetrahedra, and edges with two equivalent Co(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Co(1), one Co(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Co(1), two equivalent Co(2), and two equivalent Ni(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Co(1), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the fourth S site, S(4) is bonded in a tetrahedral geometry to two equivalent Co(2) and two equivalent Ni(1) atoms. In the fifth S site, S(5) is bonded in a tetrahedral geometry to two equivalent Ni(2) and two equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3(Ni3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   7.020
_cell_angle_alpha   90.061
_cell_angle_beta   59.926
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   244.451
_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  0.000  0.503  0.497  1.0
  Co  Co1  1  0.250  0.126  0.625  1.0
  Co  Co2  1  0.750  0.126  0.124  1.0
  Ni  Ni3  1  0.746  0.619  0.127  1.0
  Ni  Ni4  1  0.254  0.128  0.127  1.0
  Ni  Ni5  1  0.748  0.874  0.378  1.0
  Ni  Ni6  1  0.252  0.874  0.875  1.0
  Ni  Ni7  1  0.251  0.377  0.874  1.0
  Ni  Ni8  1  0.749  0.874  0.874  1.0
  S  S9  1  0.525  0.262  0.733  1.0
  S  S10  1  0.005  0.742  0.733  1.0
  S  S11  1  0.000  0.261  0.739  1.0
  S  S12  1  0.475  0.742  0.263  1.0
  S  S13  1  0.995  0.262  0.263  1.0
  S  S14  1  0.000  0.737  0.263  1.0
  S  S15  1  0.500  0.245  0.255  1.0
  S  S16  1  0.500  0.750  0.750  1.0
[/CIF]
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The material structure described by Co3(Ni3S4)2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Co(2)S4 tetrahedra, corners with six equivalent Ni(1)S4 tetrahedra, corners with six equivalent Ni(2)S4 tetrahedra, and corners with six equivalent Ni(3)S4 tetrahedra. In the second Co site, Co(2) is bonded to one S(2), one S(4), and two equivalent S(1) atoms to form distorted CoS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with four equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Ni(2)S4 tetrahedra, and edges with two equivalent Ni(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(1)S4 tetrahedra, corners with four equivalent Co(2)S4 tetrahedra,  an edgeedge with one Ni(3)S4 tetrahedra, and edges with two equivalent Ni(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Ni site, Ni(2) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form distorted NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(2)S4 tetrahedra, corners with four equivalent Ni(3)S4 tetrahedra,  an edgeedge with one Co(2)S4 tetrahedra, and edges with two equivalent Ni(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third Ni site, Ni(3) is bonded to one S(2), one S(5), and two equivalent S(1) atoms to form distorted NiS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra, corners with two equivalent Ni(3)S4 tetrahedra, corners with four equivalent Ni(2)S4 tetrahedra,  an edgeedge with one Ni(1)S4 tetrahedra, and edges with two equivalent Co(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Co(1), one Co(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Co(1), two equivalent Co(2), and two equivalent Ni(3) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Co(1), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the fourth S site, S(4) is bonded in a tetrahedral geometry to two equivalent Co(2) and two equivalent Ni(1) atoms. In the fifth S site, S(5) is bonded in a tetrahedral geometry to two equivalent Ni(2) and two equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3(Ni3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   7.020
_cell_angle_alpha   90.061
_cell_angle_beta   59.926
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   244.451
_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  0.000  0.503  0.497  1.0
  Co  Co1  1  0.250  0.126  0.625  1.0
  Co  Co2  1  0.750  0.126  0.124  1.0
  Ni  Ni3  1  0.746  0.619  0.127  1.0
  Ni  Ni4  1  0.254  0.128  0.127  1.0
  Ni  Ni5  1  0.748  0.874  0.378  1.0
  Ni  Ni6  1  0.252  0.874  0.875  1.0
  Ni  Ni7  1  0.251  0.377  0.874  1.0
  Ni  Ni8  1  0.749  0.874  0.874  1.0
  S  S9  1  0.525  0.262  0.733  1.0
  S  S10  1  0.005  0.742  0.733  1.0
  S  S11  1  0.000  0.261  0.739  1.0
  S  S12  1  0.475  0.742  0.263  1.0
  S  S13  1  0.995  0.262  0.263  1.0
  S  S14  1  0.000  0.737  0.263  1.0
  S  S15  1  0.500  0.245  0.255  1.0
  S  S16  1  0.500  0.750  0.750  1.0
[/CIF]
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