The material structure described by Mg2VAl3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Al(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Al(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with two equivalent Al(2)S6 octahedra. In the second Al site, Al(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Al(1), and one Al(2) atom to form distorted SMgAl2V trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(1)MgAl2V trigonal pyramid,  an edgeedge with one S(3)MgAl2V trigonal pyramid, and  an edgeedge with one S(2)MgAl3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Al(2), and two equivalent Al(1) atoms to form distorted SMgAl3 trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(3)MgAl2V trigonal pyramid, and edges with two equivalent S(1)MgAl2V trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Al(1) atoms to form distorted SMgAl2V trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(2)MgAl3 trigonal pyramid, and edges with two equivalent S(1)MgAl2V trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Al3VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.239
_cell_length_b   7.255
_cell_length_c   7.244
_cell_angle_alpha   60.313
_cell_angle_beta   59.973
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   269.601
_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
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  1.000  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.737  0.739  1.0
  S  S7  1  0.261  0.263  0.714  1.0
  S  S8  1  0.262  0.714  0.262  1.0
  S  S9  1  0.713  0.265  0.261  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.287  0.735  0.739  1.0
  S  S12  1  0.261  0.263  0.261  1.0
  S  S13  1  0.739  0.737  0.286  1.0
[/CIF]
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The material structure described by Mg2VAl3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra, corners with three equivalent Al(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. V(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Al(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with two equivalent Al(2)S6 octahedra. In the second Al site, Al(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one V(1), one Al(1), and one Al(2) atom to form distorted SMgAl2V trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(1)MgAl2V trigonal pyramid,  an edgeedge with one S(3)MgAl2V trigonal pyramid, and  an edgeedge with one S(2)MgAl3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Al(2), and two equivalent Al(1) atoms to form distorted SMgAl3 trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(3)MgAl2V trigonal pyramid, and edges with two equivalent S(1)MgAl2V trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one V(1), and two equivalent Al(1) atoms to form distorted SMgAl2V trigonal pyramids that share corners with three equivalent S(3)MgAl2V trigonal pyramids, corners with three equivalent S(2)MgAl3 trigonal pyramids, corners with six equivalent S(1)MgAl2V trigonal pyramids,  an edgeedge with one S(2)MgAl3 trigonal pyramid, and edges with two equivalent S(1)MgAl2V trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Al3VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.239
_cell_length_b   7.255
_cell_length_c   7.244
_cell_angle_alpha   60.313
_cell_angle_beta   59.973
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   269.601
_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
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  1.000  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.737  0.739  1.0
  S  S7  1  0.261  0.263  0.714  1.0
  S  S8  1  0.262  0.714  0.262  1.0
  S  S9  1  0.713  0.265  0.261  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.287  0.735  0.739  1.0
  S  S12  1  0.261  0.263  0.261  1.0
  S  S13  1  0.739  0.737  0.286  1.0
[/CIF]
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