The compound described by Mg2V3GaS8 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 Ga(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Ga(1) is bonded to six equivalent S(2) atoms to form GaS6 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) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(1)MgV3 trigonal pyramids, corners with nine equivalent S(2)MgV2Ga trigonal pyramids, and edges with three equivalent S(2)MgV2Ga trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Ga(1) atom to form distorted SMgV2Ga trigonal pyramids that share corners with three equivalent S(1)MgV3 trigonal pyramids, corners with nine equivalent S(2)MgV2Ga trigonal pyramids,  an edgeedge with one S(1)MgV3 trigonal pyramid, and edges with two equivalent S(2)MgV2Ga trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2V3GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.346
_cell_length_b   7.343
_cell_length_c   7.346
_cell_angle_alpha   58.788
_cell_angle_beta   58.758
_cell_angle_gamma   58.749
_symmetry_Int_Tables_number   1
_cell_volume   272.317
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.739  0.738  0.739  1.0
  S  S7  1  0.261  0.261  0.715  1.0
  S  S8  1  0.261  0.715  0.261  1.0
  S  S9  1  0.715  0.261  0.261  1.0
  S  S10  1  0.739  0.285  0.739  1.0
  S  S11  1  0.285  0.739  0.739  1.0
  S  S12  1  0.262  0.262  0.261  1.0
  S  S13  1  0.739  0.739  0.285  1.0
[/CIF]
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The compound described by Mg2V3GaS8 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 Ga(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Ga(1) is bonded to six equivalent S(2) atoms to form GaS6 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) and three equivalent V(1) atoms to form distorted SMgV3 trigonal pyramids that share corners with three equivalent S(1)MgV3 trigonal pyramids, corners with nine equivalent S(2)MgV2Ga trigonal pyramids, and edges with three equivalent S(2)MgV2Ga trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Ga(1) atom to form distorted SMgV2Ga trigonal pyramids that share corners with three equivalent S(1)MgV3 trigonal pyramids, corners with nine equivalent S(2)MgV2Ga trigonal pyramids,  an edgeedge with one S(1)MgV3 trigonal pyramid, and edges with two equivalent S(2)MgV2Ga trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2V3GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.346
_cell_length_b   7.343
_cell_length_c   7.346
_cell_angle_alpha   58.788
_cell_angle_beta   58.758
_cell_angle_gamma   58.749
_symmetry_Int_Tables_number   1
_cell_volume   272.317
_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  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.739  0.738  0.739  1.0
  S  S7  1  0.261  0.261  0.715  1.0
  S  S8  1  0.261  0.715  0.261  1.0
  S  S9  1  0.715  0.261  0.261  1.0
  S  S10  1  0.739  0.285  0.739  1.0
  S  S11  1  0.285  0.739  0.739  1.0
  S  S12  1  0.262  0.262  0.261  1.0
  S  S13  1  0.739  0.739  0.285  1.0
[/CIF]
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