The material described by Mg2V3MnS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. 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 Mn(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six 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 Mn(1) atom to form distorted SMgMnV2 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgMnV2 trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgMnV2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgMnV2 trigonal pyramids, and edges with three equivalent S(1)MgMnV2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2MnV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.284
_cell_length_c   7.231
_cell_angle_alpha   60.272
_cell_angle_beta   59.939
_cell_angle_gamma   60.234
_symmetry_Int_Tables_number   1
_cell_volume   270.149
_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  0.874  0.877  0.874  1.0
  Mg  Mg1  1  0.126  0.123  0.126  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.738  0.737  0.738  1.0
  S  S7  1  0.262  0.263  0.713  1.0
  S  S8  1  0.261  0.715  0.262  1.0
  S  S9  1  0.714  0.263  0.261  1.0
  S  S10  1  0.739  0.285  0.738  1.0
  S  S11  1  0.286  0.737  0.739  1.0
  S  S12  1  0.262  0.263  0.262  1.0
  S  S13  1  0.738  0.737  0.287  1.0
[/CIF]
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The material described by Mg2V3MnS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. 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 Mn(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six 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 Mn(1) atom to form distorted SMgMnV2 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgMnV2 trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgMnV2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgMnV2 trigonal pyramids, and edges with three equivalent S(1)MgMnV2 trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2MnV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.229
_cell_length_b   7.284
_cell_length_c   7.231
_cell_angle_alpha   60.272
_cell_angle_beta   59.939
_cell_angle_gamma   60.234
_symmetry_Int_Tables_number   1
_cell_volume   270.149
_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  0.874  0.877  0.874  1.0
  Mg  Mg1  1  0.126  0.123  0.126  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.738  0.737  0.738  1.0
  S  S7  1  0.262  0.263  0.713  1.0
  S  S8  1  0.261  0.715  0.262  1.0
  S  S9  1  0.714  0.263  0.261  1.0
  S  S10  1  0.739  0.285  0.738  1.0
  S  S11  1  0.286  0.737  0.739  1.0
  S  S12  1  0.262  0.263  0.262  1.0
  S  S13  1  0.738  0.737  0.287  1.0
[/CIF]
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