The material structure described by MgVMnS4 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 Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(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), one V(1), and two equivalent Mn(1) atoms to form distorted SMgMn2V trigonal pyramids that share corners with six equivalent S(1)MgMn2V trigonal pyramids, corners with six equivalent S(2)MgMnV2 trigonal pyramids,  an edgeedge with one S(1)MgMn2V trigonal pyramid, and edges with two equivalent S(2)MgMnV2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Mn(1) atom to form distorted SMgMnV2 trigonal pyramids that share corners with six equivalent S(1)MgMn2V trigonal pyramids, corners with six equivalent S(2)MgMnV2 trigonal pyramids,  an edgeedge with one S(2)MgMnV2 trigonal pyramid, and edges with two equivalent S(1)MgMn2V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMnVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.282
_cell_length_c   7.281
_cell_angle_alpha   60.012
_cell_angle_beta   60.272
_cell_angle_gamma   60.276
_symmetry_Int_Tables_number   1
_cell_volume   272.042
_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  0.874  0.876  0.876  1.0
  Mg  Mg1  1  0.126  0.124  0.124  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.739  0.737  0.737  1.0
  S  S7  1  0.259  0.266  0.715  1.0
  S  S8  1  0.259  0.715  0.266  1.0
  S  S9  1  0.713  0.263  0.263  1.0
  S  S10  1  0.741  0.285  0.734  1.0
  S  S11  1  0.287  0.737  0.737  1.0
  S  S12  1  0.261  0.263  0.263  1.0
  S  S13  1  0.741  0.734  0.285  1.0
[/CIF]
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The material structure described by MgVMnS4 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 Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(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), one V(1), and two equivalent Mn(1) atoms to form distorted SMgMn2V trigonal pyramids that share corners with six equivalent S(1)MgMn2V trigonal pyramids, corners with six equivalent S(2)MgMnV2 trigonal pyramids,  an edgeedge with one S(1)MgMn2V trigonal pyramid, and edges with two equivalent S(2)MgMnV2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Mn(1) atom to form distorted SMgMnV2 trigonal pyramids that share corners with six equivalent S(1)MgMn2V trigonal pyramids, corners with six equivalent S(2)MgMnV2 trigonal pyramids,  an edgeedge with one S(2)MgMnV2 trigonal pyramid, and edges with two equivalent S(1)MgMn2V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMnVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.282
_cell_length_c   7.281
_cell_angle_alpha   60.012
_cell_angle_beta   60.272
_cell_angle_gamma   60.276
_symmetry_Int_Tables_number   1
_cell_volume   272.042
_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  0.874  0.876  0.876  1.0
  Mg  Mg1  1  0.126  0.124  0.124  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.739  0.737  0.737  1.0
  S  S7  1  0.259  0.266  0.715  1.0
  S  S8  1  0.259  0.715  0.266  1.0
  S  S9  1  0.713  0.263  0.263  1.0
  S  S10  1  0.741  0.285  0.734  1.0
  S  S11  1  0.287  0.737  0.737  1.0
  S  S12  1  0.261  0.263  0.263  1.0
  S  S13  1  0.741  0.734  0.285  1.0
[/CIF]
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