The material described by Mg2VNi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) 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 Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Ni(1), and one Ni(2) atom to form distorted SMgVNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(2)MgVNi2 tetrahedra, and  an edgeedge with one S(1)MgVNi2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Ni(1) atoms to form distorted SMgVNi2 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra, and edges with two equivalent S(1)MgVNi2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(2)MgVNi2 tetrahedra, and edges with two equivalent S(1)MgVNi2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2VNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.087
_cell_length_b   7.032
_cell_length_c   7.078
_cell_angle_alpha   59.711
_cell_angle_beta   59.967
_cell_angle_gamma   59.771
_symmetry_Int_Tables_number   1
_cell_volume   248.395
_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  0.875  0.877  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  V  V2  1  0.500  1.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.737  0.732  0.737  1.0
  S  S7  1  0.263  0.268  0.705  1.0
  S  S8  1  0.267  0.697  0.268  1.0
  S  S9  1  0.705  0.268  0.263  1.0
  S  S10  1  0.733  0.303  0.732  1.0
  S  S11  1  0.295  0.732  0.737  1.0
  S  S12  1  0.263  0.268  0.263  1.0
  S  S13  1  0.737  0.732  0.295  1.0
[/CIF]
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The material described by Mg2VNi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) 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 Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Ni(1), and one Ni(2) atom to form distorted SMgVNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(2)MgVNi2 tetrahedra, and  an edgeedge with one S(1)MgVNi2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Ni(1) atoms to form distorted SMgVNi2 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra, and edges with two equivalent S(1)MgVNi2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgVNi2 trigonal pyramids,  an edgeedge with one S(2)MgVNi2 tetrahedra, and edges with two equivalent S(1)MgVNi2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2VNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.087
_cell_length_b   7.032
_cell_length_c   7.078
_cell_angle_alpha   59.711
_cell_angle_beta   59.967
_cell_angle_gamma   59.771
_symmetry_Int_Tables_number   1
_cell_volume   248.395
_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  0.875  0.877  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  V  V2  1  0.500  1.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.737  0.732  0.737  1.0
  S  S7  1  0.263  0.268  0.705  1.0
  S  S8  1  0.267  0.697  0.268  1.0
  S  S9  1  0.705  0.268  0.263  1.0
  S  S10  1  0.733  0.303  0.732  1.0
  S  S11  1  0.295  0.732  0.737  1.0
  S  S12  1  0.263  0.268  0.263  1.0
  S  S13  1  0.737  0.732  0.295  1.0
[/CIF]
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