The material structure described by Mg2TiMo3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. Ti(1) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted corner-sharing SMgMo3 tetrahedra. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.245
_cell_length_b   7.246
_cell_length_c   7.247
_cell_angle_alpha   62.491
_cell_angle_beta   62.494
_cell_angle_gamma   62.515
_symmetry_Int_Tables_number   1
_cell_volume   283.976
_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  0.878  0.878  0.878  1.0
  Mg  Mg1  1  0.122  0.122  0.122  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.739  0.739  1.0
  S  S7  1  0.260  0.260  0.721  1.0
  S  S8  1  0.260  0.721  0.260  1.0
  S  S9  1  0.721  0.260  0.260  1.0
  S  S10  1  0.740  0.279  0.740  1.0
  S  S11  1  0.279  0.740  0.740  1.0
  S  S12  1  0.261  0.261  0.261  1.0
  S  S13  1  0.740  0.740  0.279  1.0
[/CIF]
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The material structure described by Mg2TiMo3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. Ti(1) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted corner-sharing SMgMo3 tetrahedra. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.245
_cell_length_b   7.246
_cell_length_c   7.247
_cell_angle_alpha   62.491
_cell_angle_beta   62.494
_cell_angle_gamma   62.515
_symmetry_Int_Tables_number   1
_cell_volume   283.976
_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  0.878  0.878  0.878  1.0
  Mg  Mg1  1  0.122  0.122  0.122  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.739  0.739  1.0
  S  S7  1  0.260  0.260  0.721  1.0
  S  S8  1  0.260  0.721  0.260  1.0
  S  S9  1  0.721  0.260  0.260  1.0
  S  S10  1  0.740  0.279  0.740  1.0
  S  S11  1  0.279  0.740  0.740  1.0
  S  S12  1  0.261  0.261  0.261  1.0
  S  S13  1  0.740  0.740  0.279  1.0
[/CIF]
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