The material described by Mg2TiV3S8 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 Ti(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent V sites. In the first V site, V(1) 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 Ti(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with two equivalent V(2)S6 octahedra. In the second V site, V(2) 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 Ti(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one V(1), and one V(2) atom to form distorted SMgTiV2 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(1)MgTiV2 trigonal pyramid,  an edgeedge with one S(3)MgTiV2 trigonal pyramid, and  an edgeedge with one S(2)MgV3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(3)MgTiV2 trigonal pyramid, and edges with two equivalent S(1)MgTiV2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), and two equivalent V(1) atoms to form distorted SMgTiV2 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgTiV2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2TiV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.320
_cell_length_b   7.233
_cell_length_c   7.340
_cell_angle_alpha   59.431
_cell_angle_beta   59.840
_cell_angle_gamma   59.440
_symmetry_Int_Tables_number   1
_cell_volume   272.114
_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  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  Ti  Ti2  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  1.000  1.0
  V  V5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.740  1.0
  S  S7  1  0.259  0.262  0.718  1.0
  S  S8  1  0.263  0.713  0.263  1.0
  S  S9  1  0.718  0.263  0.259  1.0
  S  S10  1  0.737  0.287  0.737  1.0
  S  S11  1  0.282  0.737  0.741  1.0
  S  S12  1  0.260  0.261  0.260  1.0
  S  S13  1  0.741  0.738  0.282  1.0
[/CIF]
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The material described by Mg2TiV3S8 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 Ti(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Ti(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent V sites. In the first V site, V(1) 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 Ti(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, and edges with two equivalent V(2)S6 octahedra. In the second V site, V(2) 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 Ti(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one V(1), and one V(2) atom to form distorted SMgTiV2 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(1)MgTiV2 trigonal pyramid,  an edgeedge with one S(3)MgTiV2 trigonal pyramid, and  an edgeedge with one S(2)MgV3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(3)MgTiV2 trigonal pyramid, and edges with two equivalent S(1)MgTiV2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), and two equivalent V(1) atoms to form distorted SMgTiV2 trigonal pyramids that share corners with three equivalent S(3)MgTiV2 trigonal pyramids, corners with three equivalent S(2)MgV3 trigonal pyramids, corners with six equivalent S(1)MgTiV2 trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgTiV2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2TiV3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.320
_cell_length_b   7.233
_cell_length_c   7.340
_cell_angle_alpha   59.431
_cell_angle_beta   59.840
_cell_angle_gamma   59.440
_symmetry_Int_Tables_number   1
_cell_volume   272.114
_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  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  Ti  Ti2  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  1.000  1.0
  V  V5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.740  1.0
  S  S7  1  0.259  0.262  0.718  1.0
  S  S8  1  0.263  0.713  0.263  1.0
  S  S9  1  0.718  0.263  0.259  1.0
  S  S10  1  0.737  0.287  0.737  1.0
  S  S11  1  0.282  0.737  0.741  1.0
  S  S12  1  0.260  0.261  0.260  1.0
  S  S13  1  0.741  0.738  0.282  1.0
[/CIF]
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