The material structure described by Mg2W3NiS8 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 Ni(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent W(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing SMgNiW2 tetrahedra. is represented by the CIF file [CIF]
data_Mg2NiW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.461
_cell_length_c   7.460
_cell_angle_alpha   54.977
_cell_angle_beta   54.959
_cell_angle_gamma   54.970
_symmetry_Int_Tables_number   1
_cell_volume   259.226
_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  0.874  0.874  0.874  1.0
  Mg  Mg1  1  0.126  0.126  0.126  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.500  0.500  1.000  1.0
  W  W4  1  1.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.744  0.744  1.0
  S  S7  1  0.269  0.269  0.710  1.0
  S  S8  1  0.269  0.710  0.269  1.0
  S  S9  1  0.710  0.269  0.269  1.0
  S  S10  1  0.731  0.290  0.731  1.0
  S  S11  1  0.290  0.731  0.731  1.0
  S  S12  1  0.256  0.256  0.256  1.0
  S  S13  1  0.731  0.731  0.290  1.0
[/CIF]
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The material structure described by Mg2W3NiS8 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 Ni(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent W(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing SMgNiW2 tetrahedra. is represented by the CIF file [CIF]
data_Mg2NiW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.461
_cell_length_c   7.460
_cell_angle_alpha   54.977
_cell_angle_beta   54.959
_cell_angle_gamma   54.970
_symmetry_Int_Tables_number   1
_cell_volume   259.226
_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  0.874  0.874  0.874  1.0
  Mg  Mg1  1  0.126  0.126  0.126  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.500  0.500  1.000  1.0
  W  W4  1  1.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.744  0.744  1.0
  S  S7  1  0.269  0.269  0.710  1.0
  S  S8  1  0.269  0.710  0.269  1.0
  S  S9  1  0.710  0.269  0.269  1.0
  S  S10  1  0.731  0.290  0.731  1.0
  S  S11  1  0.290  0.731  0.731  1.0
  S  S12  1  0.256  0.256  0.256  1.0
  S  S13  1  0.731  0.731  0.290  1.0
[/CIF]
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