The material described by CoNi2S4 crystallizes in the orthorhombic Fdd2 space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with four equivalent Ni(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NiS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Co(1) and three equivalent Ni(1) atoms. In the second S site, S(1) is bonded to one Co(1) and three equivalent Ni(1) atoms to form distorted corner-sharing SCoNi3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.670
_cell_length_b   6.788
_cell_length_c   6.062
_cell_angle_alpha   73.053
_cell_angle_beta   57.836
_cell_angle_gamma   49.111
_symmetry_Int_Tables_number   1
_cell_volume   201.185
_cell_formula_units_Z   2
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  0.774  0.726  0.726  1.0
  Co  Co1  1  0.524  0.476  0.476  1.0
  Ni  Ni2  1  0.466  0.037  0.459  1.0
  Ni  Ni3  1  0.038  0.459  0.037  1.0
  Ni  Ni4  1  0.213  0.784  0.212  1.0
  Ni  Ni5  1  0.791  0.212  0.784  1.0
  S  S6  1  0.503  0.338  0.210  1.0
  S  S7  1  0.040  0.301  0.747  1.0
  S  S8  1  0.049  0.759  0.727  1.0
  S  S9  1  0.523  0.785  0.201  1.0
  S  S10  1  0.491  0.201  0.785  1.0
  S  S11  1  0.949  0.210  0.338  1.0
  S  S12  1  0.912  0.747  0.301  1.0
  S  S13  1  0.465  0.727  0.759  1.0
[/CIF]
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The material described by CoNi2S4 crystallizes in the orthorhombic Fdd2 space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with four equivalent Ni(1)S6 octahedra, edges with four equivalent Ni(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NiS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-64°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Co(1) and three equivalent Ni(1) atoms. In the second S site, S(1) is bonded to one Co(1) and three equivalent Ni(1) atoms to form distorted corner-sharing SCoNi3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.670
_cell_length_b   6.788
_cell_length_c   6.062
_cell_angle_alpha   73.053
_cell_angle_beta   57.836
_cell_angle_gamma   49.111
_symmetry_Int_Tables_number   1
_cell_volume   201.185
_cell_formula_units_Z   2
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  0.774  0.726  0.726  1.0
  Co  Co1  1  0.524  0.476  0.476  1.0
  Ni  Ni2  1  0.466  0.037  0.459  1.0
  Ni  Ni3  1  0.038  0.459  0.037  1.0
  Ni  Ni4  1  0.213  0.784  0.212  1.0
  Ni  Ni5  1  0.791  0.212  0.784  1.0
  S  S6  1  0.503  0.338  0.210  1.0
  S  S7  1  0.040  0.301  0.747  1.0
  S  S8  1  0.049  0.759  0.727  1.0
  S  S9  1  0.523  0.785  0.201  1.0
  S  S10  1  0.491  0.201  0.785  1.0
  S  S11  1  0.949  0.210  0.338  1.0
  S  S12  1  0.912  0.747  0.301  1.0
  S  S13  1  0.465  0.727  0.759  1.0
[/CIF]
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