The crystal structure described by MgTiVS4 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 Ti(1)S6 octahedra and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 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. 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 Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one V(1) atom to form distorted SMgTi2V trigonal pyramids that share corners with six equivalent S(1)MgTi2V trigonal pyramids, corners with six equivalent S(2)MgTiV2 trigonal pyramids,  an edgeedge with one S(1)MgTi2V trigonal pyramid, and edges with two equivalent S(2)MgTiV2 trigonal pyramids. In the second S site, S(2) 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 six equivalent S(1)MgTi2V trigonal pyramids, corners with six equivalent S(2)MgTiV2 trigonal pyramids,  an edgeedge with one S(2)MgTiV2 trigonal pyramid, and edges with two equivalent S(1)MgTi2V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.396
_cell_length_b   7.277
_cell_length_c   7.277
_cell_angle_alpha   59.346
_cell_angle_beta   59.477
_cell_angle_gamma   59.478
_symmetry_Int_Tables_number   1
_cell_volume   273.349
_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
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  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  0.740  0.741  0.741  1.0
  S  S7  1  0.260  0.263  0.717  1.0
  S  S8  1  0.260  0.717  0.263  1.0
  S  S9  1  0.722  0.259  0.259  1.0
  S  S10  1  0.740  0.283  0.737  1.0
  S  S11  1  0.278  0.741  0.741  1.0
  S  S12  1  0.260  0.259  0.259  1.0
  S  S13  1  0.740  0.737  0.283  1.0
[/CIF]
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The crystal structure described by MgTiVS4 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 Ti(1)S6 octahedra and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 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. 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 Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one V(1) atom to form distorted SMgTi2V trigonal pyramids that share corners with six equivalent S(1)MgTi2V trigonal pyramids, corners with six equivalent S(2)MgTiV2 trigonal pyramids,  an edgeedge with one S(1)MgTi2V trigonal pyramid, and edges with two equivalent S(2)MgTiV2 trigonal pyramids. In the second S site, S(2) 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 six equivalent S(1)MgTi2V trigonal pyramids, corners with six equivalent S(2)MgTiV2 trigonal pyramids,  an edgeedge with one S(2)MgTiV2 trigonal pyramid, and edges with two equivalent S(1)MgTi2V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.396
_cell_length_b   7.277
_cell_length_c   7.277
_cell_angle_alpha   59.346
_cell_angle_beta   59.477
_cell_angle_gamma   59.478
_symmetry_Int_Tables_number   1
_cell_volume   273.349
_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
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  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  0.740  0.741  0.741  1.0
  S  S7  1  0.260  0.263  0.717  1.0
  S  S8  1  0.260  0.717  0.263  1.0
  S  S9  1  0.722  0.259  0.259  1.0
  S  S10  1  0.740  0.283  0.737  1.0
  S  S11  1  0.278  0.741  0.741  1.0
  S  S12  1  0.260  0.259  0.259  1.0
  S  S13  1  0.740  0.737  0.283  1.0
[/CIF]
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