The structure described by Mg2Ti3WS8 is Hausmannite-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 W(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. W(1) is bonded to six equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(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 Ti(1) atoms to form distorted corner-sharing SMgTi3 trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. is represented by the CIF file [CIF]
data_Mg2Ti3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   7.284
_cell_length_c   7.275
_cell_angle_alpha   60.525
_cell_angle_beta   60.603
_cell_angle_gamma   60.523
_symmetry_Int_Tables_number   1
_cell_volume   275.963
_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  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  1.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  1.000  0.500  1.0
  W  W5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.741  0.740  1.0
  S  S7  1  0.259  0.259  0.723  1.0
  S  S8  1  0.259  0.723  0.259  1.0
  S  S9  1  0.723  0.259  0.259  1.0
  S  S10  1  0.741  0.277  0.741  1.0
  S  S11  1  0.277  0.741  0.741  1.0
  S  S12  1  0.260  0.259  0.260  1.0
  S  S13  1  0.741  0.741  0.277  1.0
[/CIF]
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The structure described by Mg2Ti3WS8 is Hausmannite-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 W(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. W(1) is bonded to six equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(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 Ti(1) atoms to form distorted corner-sharing SMgTi3 trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. is represented by the CIF file [CIF]
data_Mg2Ti3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.275
_cell_length_b   7.284
_cell_length_c   7.275
_cell_angle_alpha   60.525
_cell_angle_beta   60.603
_cell_angle_gamma   60.523
_symmetry_Int_Tables_number   1
_cell_volume   275.963
_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  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  1.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  1.000  0.500  1.0
  W  W5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.741  0.740  1.0
  S  S7  1  0.259  0.259  0.723  1.0
  S  S8  1  0.259  0.723  0.259  1.0
  S  S9  1  0.723  0.259  0.259  1.0
  S  S10  1  0.741  0.277  0.741  1.0
  S  S11  1  0.277  0.741  0.741  1.0
  S  S12  1  0.260  0.259  0.260  1.0
  S  S13  1  0.741  0.741  0.277  1.0
[/CIF]
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