The material structure described by Mg2TiW3S8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-66°. Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(2)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. In the second W site, W(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one W(1), and one W(2) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(2), and two equivalent W(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), and two equivalent W(1) atoms to form distorted corner-sharing SMgTiW2 trigonal pyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one W(1), and one W(2) atom. is represented by the CIF file [CIF]
data_Mg2TiW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.177
_cell_length_b   7.301
_cell_length_c   7.641
_cell_angle_alpha   58.456
_cell_angle_beta   57.846
_cell_angle_gamma   59.596
_symmetry_Int_Tables_number   1
_cell_volume   274.106
_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  0.863  0.865  0.886  1.0
  Mg  Mg1  1  0.137  0.135  0.114  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  W  W3  1  0.499  0.500  0.500  1.0
  W  W4  1  0.500  0.500  1.000  1.0
  W  W5  1  0.001  0.500  0.500  1.0
  S  S6  1  0.749  0.747  0.727  1.0
  S  S7  1  0.251  0.253  0.723  1.0
  S  S8  1  0.276  0.725  0.249  1.0
  S  S9  1  0.722  0.277  0.251  1.0
  S  S10  1  0.724  0.275  0.750  1.0
  S  S11  1  0.278  0.723  0.749  1.0
  S  S12  1  0.251  0.253  0.273  1.0
  S  S13  1  0.749  0.747  0.278  1.0
[/CIF]
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The material structure described by Mg2TiW3S8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-66°. Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(2)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. In the second W site, W(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one W(1), and one W(2) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(2), and two equivalent W(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), and two equivalent W(1) atoms to form distorted corner-sharing SMgTiW2 trigonal pyramids. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one W(1), and one W(2) atom. is represented by the CIF file [CIF]
data_Mg2TiW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.177
_cell_length_b   7.301
_cell_length_c   7.641
_cell_angle_alpha   58.456
_cell_angle_beta   57.846
_cell_angle_gamma   59.596
_symmetry_Int_Tables_number   1
_cell_volume   274.106
_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  0.863  0.865  0.886  1.0
  Mg  Mg1  1  0.137  0.135  0.114  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  W  W3  1  0.499  0.500  0.500  1.0
  W  W4  1  0.500  0.500  1.000  1.0
  W  W5  1  0.001  0.500  0.500  1.0
  S  S6  1  0.749  0.747  0.727  1.0
  S  S7  1  0.251  0.253  0.723  1.0
  S  S8  1  0.276  0.725  0.249  1.0
  S  S9  1  0.722  0.277  0.251  1.0
  S  S10  1  0.724  0.275  0.750  1.0
  S  S11  1  0.278  0.723  0.749  1.0
  S  S12  1  0.251  0.253  0.273  1.0
  S  S13  1  0.749  0.747  0.278  1.0
[/CIF]
.