The material structure described by Mg2V3NiS8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with three equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. In the second V site, V(2) 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 six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. In the third V site, V(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent V(3)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(2)MgV2Ni trigonal pyramid, and  an edgeedge with one S(4)MgV2Ni trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(2), one V(3), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(4)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one V(1), one V(2), and one Ni(1) atom to form distorted SMgV2Ni tetrahedra that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(2)MgV2Ni trigonal pyramid,  an edgeedge with one S(4)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one V(1), one V(3), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(2)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. is represented by the CIF card [CIF]
data_Mg2V3NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.284
_cell_length_c   7.274
_cell_angle_alpha   58.389
_cell_angle_beta   58.689
_cell_angle_gamma   58.560
_symmetry_Int_Tables_number   1
_cell_volume   263.957
_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
  Mg  Mg0  1  0.876  0.875  0.875  1.0
  Mg  Mg1  1  0.124  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  1.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.740  1.0
  S  S7  1  0.269  0.268  0.709  1.0
  S  S8  1  0.269  0.708  0.268  1.0
  S  S9  1  0.709  0.268  0.268  1.0
  S  S10  1  0.731  0.292  0.732  1.0
  S  S11  1  0.291  0.732  0.732  1.0
  S  S12  1  0.260  0.261  0.260  1.0
  S  S13  1  0.731  0.732  0.291  1.0
[/CIF]
.
The material structure described by Mg2V3NiS8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with three equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. In the second V site, V(2) 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 six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(3)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. In the third V site, V(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent V(3)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one V(2), and one V(3) atom to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(2)MgV2Ni trigonal pyramid, and  an edgeedge with one S(4)MgV2Ni trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(2), one V(3), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(4)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one V(1), one V(2), and one Ni(1) atom to form distorted SMgV2Ni tetrahedra that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(2)MgV2Ni trigonal pyramid,  an edgeedge with one S(4)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one V(1), one V(3), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with three equivalent S(3)MgV2Ni tetrahedra, corners with three equivalent S(2)MgV2Ni trigonal pyramids, corners with three equivalent S(4)MgV2Ni trigonal pyramids, corners with three equivalent S(1)MgV3 trigonal pyramids,  an edgeedge with one S(3)MgV2Ni tetrahedra,  an edgeedge with one S(2)MgV2Ni trigonal pyramid, and  an edgeedge with one S(1)MgV3 trigonal pyramid. is represented by the CIF card [CIF]
data_Mg2V3NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.284
_cell_length_c   7.274
_cell_angle_alpha   58.389
_cell_angle_beta   58.689
_cell_angle_gamma   58.560
_symmetry_Int_Tables_number   1
_cell_volume   263.957
_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
  Mg  Mg0  1  0.876  0.875  0.875  1.0
  Mg  Mg1  1  0.124  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  1.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.740  1.0
  S  S7  1  0.269  0.268  0.709  1.0
  S  S8  1  0.269  0.708  0.268  1.0
  S  S9  1  0.709  0.268  0.268  1.0
  S  S10  1  0.731  0.292  0.732  1.0
  S  S11  1  0.291  0.732  0.732  1.0
  S  S12  1  0.260  0.261  0.260  1.0
  S  S13  1  0.731  0.732  0.291  1.0
[/CIF]
.