The crystal structure described by Mg2Ti3MoS8 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(2)S6 octahedra, corners with three equivalent Mo(1)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Mo(1)S6 octahedra. In the second Ti site, Ti(2) 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 Mo(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(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 Ti(2), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(1)MgTi2Mo trigonal pyramid,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and  an edgeedge with one S(3)MgTi3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(3)MgTi3 trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted SMgTi3 trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.321
_cell_length_c   7.317
_cell_angle_alpha   60.217
_cell_angle_beta   60.084
_cell_angle_gamma   60.102
_symmetry_Int_Tables_number   1
_cell_volume   277.532
_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  0.875  0.876  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.739  0.741  1.0
  S  S7  1  0.258  0.262  0.722  1.0
  S  S8  1  0.259  0.722  0.260  1.0
  S  S9  1  0.722  0.262  0.258  1.0
  S  S10  1  0.740  0.278  0.740  1.0
  S  S11  1  0.278  0.738  0.742  1.0
  S  S12  1  0.258  0.261  0.259  1.0
  S  S13  1  0.742  0.738  0.278  1.0
[/CIF]
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The crystal structure described by Mg2Ti3MoS8 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(2)S6 octahedra, corners with three equivalent Mo(1)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Mo(1)S6 octahedra. In the second Ti site, Ti(2) 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 Mo(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(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 Ti(2), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(1)MgTi2Mo trigonal pyramid,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and  an edgeedge with one S(3)MgTi3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(3)MgTi3 trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted SMgTi3 trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   7.321
_cell_length_c   7.317
_cell_angle_alpha   60.217
_cell_angle_beta   60.084
_cell_angle_gamma   60.102
_symmetry_Int_Tables_number   1
_cell_volume   277.532
_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  0.875  0.876  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.739  0.741  1.0
  S  S7  1  0.258  0.262  0.722  1.0
  S  S8  1  0.259  0.722  0.260  1.0
  S  S9  1  0.722  0.262  0.258  1.0
  S  S10  1  0.740  0.278  0.740  1.0
  S  S11  1  0.278  0.738  0.742  1.0
  S  S12  1  0.258  0.261  0.259  1.0
  S  S13  1  0.742  0.738  0.278  1.0
[/CIF]
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