The crystal structure described by Mg2Mo3MnS8 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 Mn(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Mo(1), and one Mn(1) atom to form distorted SMgMnMo2 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgMnMo2 trigonal pyramids,  an edgeedge with one S(2)MgMo3 trigonal pyramid, and edges with two equivalent S(1)MgMnMo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted SMgMo3 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgMnMo2 trigonal pyramids, and edges with three equivalent S(1)MgMnMo2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2MnMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.449
_cell_length_b   7.381
_cell_length_c   7.449
_cell_angle_alpha   59.700
_cell_angle_beta   60.005
_cell_angle_gamma   59.692
_symmetry_Int_Tables_number   1
_cell_volume   288.284
_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  0.877  0.870  0.877  1.0
  Mg  Mg1  1  0.123  0.131  0.123  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.740  0.737  0.740  1.0
  S  S7  1  0.260  0.263  0.717  1.0
  S  S8  1  0.261  0.718  0.260  1.0
  S  S9  1  0.717  0.263  0.260  1.0
  S  S10  1  0.740  0.282  0.739  1.0
  S  S11  1  0.283  0.737  0.740  1.0
  S  S12  1  0.260  0.263  0.260  1.0
  S  S13  1  0.740  0.737  0.283  1.0
[/CIF]
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The crystal structure described by Mg2Mo3MnS8 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 Mn(1)S6 octahedra and corners with nine equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Mo(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Mo(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Mo(1), and one Mn(1) atom to form distorted SMgMnMo2 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgMnMo2 trigonal pyramids,  an edgeedge with one S(2)MgMo3 trigonal pyramid, and edges with two equivalent S(1)MgMnMo2 trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Mo(1) atoms to form distorted SMgMo3 trigonal pyramids that share corners with three equivalent S(2)MgMo3 trigonal pyramids, corners with nine equivalent S(1)MgMnMo2 trigonal pyramids, and edges with three equivalent S(1)MgMnMo2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2MnMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.449
_cell_length_b   7.381
_cell_length_c   7.449
_cell_angle_alpha   59.700
_cell_angle_beta   60.005
_cell_angle_gamma   59.692
_symmetry_Int_Tables_number   1
_cell_volume   288.284
_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  0.877  0.870  0.877  1.0
  Mg  Mg1  1  0.123  0.131  0.123  1.0
  Mn  Mn2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.740  0.737  0.740  1.0
  S  S7  1  0.260  0.263  0.717  1.0
  S  S8  1  0.261  0.718  0.260  1.0
  S  S9  1  0.717  0.263  0.260  1.0
  S  S10  1  0.740  0.282  0.739  1.0
  S  S11  1  0.283  0.737  0.740  1.0
  S  S12  1  0.260  0.263  0.260  1.0
  S  S13  1  0.740  0.737  0.283  1.0
[/CIF]
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