The crystal structure described by MgVNiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 V(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with six equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgV2Ni trigonal pyramids, edges with two equivalent S(2)MgVNi2 tetrahedra, and  an edgeedge with one S(1)MgV2Ni 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 six equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgV2Ni trigonal pyramids,  an edgeedge with one S(2)MgVNi2 tetrahedra, and edges with two equivalent S(1)MgV2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgVNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.160
_cell_length_c   7.166
_cell_angle_alpha   58.383
_cell_angle_beta   59.718
_cell_angle_gamma   59.692
_symmetry_Int_Tables_number   1
_cell_volume   257.651
_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
  Mg  Mg0  1  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.745  0.734  0.734  1.0
  S  S7  1  0.263  0.274  0.701  1.0
  S  S8  1  0.262  0.701  0.274  1.0
  S  S9  1  0.713  0.266  0.266  1.0
  S  S10  1  0.738  0.299  0.726  1.0
  S  S11  1  0.287  0.734  0.734  1.0
  S  S12  1  0.255  0.266  0.266  1.0
  S  S13  1  0.737  0.726  0.299  1.0
[/CIF]
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The crystal structure described by MgVNiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 V(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Ni(1) atom to form distorted SMgV2Ni trigonal pyramids that share corners with six equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgV2Ni trigonal pyramids, edges with two equivalent S(2)MgVNi2 tetrahedra, and  an edgeedge with one S(1)MgV2Ni 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 six equivalent S(2)MgVNi2 tetrahedra, corners with six equivalent S(1)MgV2Ni trigonal pyramids,  an edgeedge with one S(2)MgVNi2 tetrahedra, and edges with two equivalent S(1)MgV2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgVNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.160
_cell_length_c   7.166
_cell_angle_alpha   58.383
_cell_angle_beta   59.718
_cell_angle_gamma   59.692
_symmetry_Int_Tables_number   1
_cell_volume   257.651
_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
  Mg  Mg0  1  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.745  0.734  0.734  1.0
  S  S7  1  0.263  0.274  0.701  1.0
  S  S8  1  0.262  0.701  0.274  1.0
  S  S9  1  0.713  0.266  0.266  1.0
  S  S10  1  0.738  0.299  0.726  1.0
  S  S11  1  0.287  0.734  0.734  1.0
  S  S12  1  0.255  0.266  0.266  1.0
  S  S13  1  0.737  0.726  0.299  1.0
[/CIF]
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