The material structure described by NiV4S8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form VS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form VS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form NiS6 octahedra that share corners with four equivalent V(2)S6 octahedra, corners with eight equivalent V(1)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one V(2), two equivalent V(1), and one Ni(1) atom to form a mixture of corner and edge-sharing SV3Ni trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V4NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.528
_cell_length_b   6.528
_cell_length_c   8.000
_cell_angle_alpha   54.061
_cell_angle_beta   54.061
_cell_angle_gamma   62.267
_symmetry_Int_Tables_number   1
_cell_volume   219.672
_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
  V  V0  1  0.279  0.721  0.000  1.0
  V  V1  1  0.721  0.279  0.000  1.0
  V  V2  1  0.267  0.267  0.471  1.0
  V  V3  1  0.733  0.733  0.529  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.019  0.019  0.179  1.0
  S  S6  1  0.981  0.981  0.821  1.0
  S  S7  1  0.553  0.553  0.163  1.0
  S  S8  1  0.447  0.447  0.837  1.0
  S  S9  1  0.541  0.039  0.670  1.0
  S  S10  1  0.961  0.459  0.330  1.0
  S  S11  1  0.039  0.541  0.670  1.0
  S  S12  1  0.459  0.961  0.330  1.0
[/CIF]
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The material structure described by NiV4S8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form VS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form VS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 53°. Ni(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form NiS6 octahedra that share corners with four equivalent V(2)S6 octahedra, corners with eight equivalent V(1)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one V(2), two equivalent V(1), and one Ni(1) atom to form a mixture of corner and edge-sharing SV3Ni trigonal pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V4NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.528
_cell_length_b   6.528
_cell_length_c   8.000
_cell_angle_alpha   54.061
_cell_angle_beta   54.061
_cell_angle_gamma   62.267
_symmetry_Int_Tables_number   1
_cell_volume   219.672
_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
  V  V0  1  0.279  0.721  0.000  1.0
  V  V1  1  0.721  0.279  0.000  1.0
  V  V2  1  0.267  0.267  0.471  1.0
  V  V3  1  0.733  0.733  0.529  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.019  0.019  0.179  1.0
  S  S6  1  0.981  0.981  0.821  1.0
  S  S7  1  0.553  0.553  0.163  1.0
  S  S8  1  0.447  0.447  0.837  1.0
  S  S9  1  0.541  0.039  0.670  1.0
  S  S10  1  0.961  0.459  0.330  1.0
  S  S11  1  0.039  0.541  0.670  1.0
  S  S12  1  0.459  0.961  0.330  1.0
[/CIF]
.