The material described by Mg2MoNi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), and two equivalent Ni(1) atoms to form distorted SMgNi2Mo trigonal pyramids that share corners with three equivalent S(2)MgNi3 tetrahedra, corners with nine equivalent S(1)MgNi2Mo trigonal pyramids,  an edgeedge with one S(2)MgNi3 tetrahedra, and edges with two equivalent S(1)MgNi2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(2)MgNi3 tetrahedra, corners with nine equivalent S(1)MgNi2Mo trigonal pyramids, and edges with three equivalent S(1)MgNi2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Ni3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   7.144
_cell_length_c   7.099
_cell_angle_alpha   60.216
_cell_angle_beta   59.989
_cell_angle_gamma   60.216
_symmetry_Int_Tables_number   1
_cell_volume   255.312
_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  0.872  0.883  0.872  1.0
  Mg  Mg1  1  0.128  0.117  0.128  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.741  0.724  0.741  1.0
  S  S7  1  0.259  0.276  0.707  1.0
  S  S8  1  0.268  0.695  0.268  1.0
  S  S9  1  0.707  0.276  0.259  1.0
  S  S10  1  0.732  0.305  0.732  1.0
  S  S11  1  0.293  0.724  0.741  1.0
  S  S12  1  0.259  0.276  0.259  1.0
  S  S13  1  0.741  0.724  0.293  1.0
[/CIF]
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The material described by Mg2MoNi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mo(1)S6 octahedra and corners with nine equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Mo(1) is bonded to six equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mo(1), and two equivalent Ni(1) atoms to form distorted SMgNi2Mo trigonal pyramids that share corners with three equivalent S(2)MgNi3 tetrahedra, corners with nine equivalent S(1)MgNi2Mo trigonal pyramids,  an edgeedge with one S(2)MgNi3 tetrahedra, and edges with two equivalent S(1)MgNi2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(2)MgNi3 tetrahedra, corners with nine equivalent S(1)MgNi2Mo trigonal pyramids, and edges with three equivalent S(1)MgNi2Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg2Ni3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   7.144
_cell_length_c   7.099
_cell_angle_alpha   60.216
_cell_angle_beta   59.989
_cell_angle_gamma   60.216
_symmetry_Int_Tables_number   1
_cell_volume   255.312
_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  0.872  0.883  0.872  1.0
  Mg  Mg1  1  0.128  0.117  0.128  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.741  0.724  0.741  1.0
  S  S7  1  0.259  0.276  0.707  1.0
  S  S8  1  0.268  0.695  0.268  1.0
  S  S9  1  0.707  0.276  0.259  1.0
  S  S10  1  0.732  0.305  0.732  1.0
  S  S11  1  0.293  0.724  0.741  1.0
  S  S12  1  0.259  0.276  0.259  1.0
  S  S13  1  0.741  0.724  0.293  1.0
[/CIF]
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