The material described by Mg2WMo3S8 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 W(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. 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 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 W(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 W(1), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Mg2Mo3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.172
_cell_length_b   7.168
_cell_length_c   7.170
_cell_angle_alpha   63.659
_cell_angle_beta   63.585
_cell_angle_gamma   63.618
_symmetry_Int_Tables_number   1
_cell_volume   281.488
_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
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  1.000  0.500  1.0
  W  W5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.260  0.260  0.722  1.0
  S  S8  1  0.260  0.722  0.260  1.0
  S  S9  1  0.722  0.260  0.260  1.0
  S  S10  1  0.740  0.278  0.740  1.0
  S  S11  1  0.278  0.740  0.740  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.740  0.740  0.278  1.0
[/CIF]
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The material described by Mg2WMo3S8 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 W(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. 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 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 W(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 W(1), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Mg2Mo3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.172
_cell_length_b   7.168
_cell_length_c   7.170
_cell_angle_alpha   63.659
_cell_angle_beta   63.585
_cell_angle_gamma   63.618
_symmetry_Int_Tables_number   1
_cell_volume   281.488
_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
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.500  1.000  0.500  1.0
  W  W5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.260  0.260  0.722  1.0
  S  S8  1  0.260  0.722  0.260  1.0
  S  S9  1  0.722  0.260  0.260  1.0
  S  S10  1  0.740  0.278  0.740  1.0
  S  S11  1  0.278  0.740  0.740  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.740  0.740  0.278  1.0
[/CIF]
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