The material described by Mg2V3MoS8 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 V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. 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 V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Mo(1) atom to form distorted SMgV2Mo trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgV2Mo trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgV2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgV2Mo trigonal pyramids, and edges with three equivalent S(1)MgV2Mo trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2V3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.243
_cell_length_b   7.352
_cell_length_c   7.245
_cell_angle_alpha   60.521
_cell_angle_beta   59.974
_cell_angle_gamma   60.511
_symmetry_Int_Tables_number   1
_cell_volume   274.855
_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  0.880  0.874  1.0
  Mg  Mg1  1  0.126  0.120  0.126  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.741  0.735  0.741  1.0
  S  S7  1  0.260  0.264  0.717  1.0
  S  S8  1  0.262  0.715  0.261  1.0
  S  S9  1  0.717  0.264  0.260  1.0
  S  S10  1  0.738  0.285  0.739  1.0
  S  S11  1  0.284  0.736  0.740  1.0
  S  S12  1  0.259  0.265  0.259  1.0
  S  S13  1  0.740  0.736  0.283  1.0
[/CIF]
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The material described by Mg2V3MoS8 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 V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. 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 V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Mo(1) atom to form distorted SMgV2Mo trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgV2Mo trigonal pyramids,  an edgeedge with one S(2)MgV3 trigonal pyramid, and edges with two equivalent S(1)MgV2Mo trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(2)MgV3 trigonal pyramids, corners with nine equivalent S(1)MgV2Mo trigonal pyramids, and edges with three equivalent S(1)MgV2Mo trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2V3MoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.243
_cell_length_b   7.352
_cell_length_c   7.245
_cell_angle_alpha   60.521
_cell_angle_beta   59.974
_cell_angle_gamma   60.511
_symmetry_Int_Tables_number   1
_cell_volume   274.855
_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  0.880  0.874  1.0
  Mg  Mg1  1  0.126  0.120  0.126  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.741  0.735  0.741  1.0
  S  S7  1  0.260  0.264  0.717  1.0
  S  S8  1  0.262  0.715  0.261  1.0
  S  S9  1  0.717  0.264  0.260  1.0
  S  S10  1  0.738  0.285  0.739  1.0
  S  S11  1  0.284  0.736  0.740  1.0
  S  S12  1  0.259  0.265  0.259  1.0
  S  S13  1  0.740  0.736  0.283  1.0
[/CIF]
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