The material structure described by MgV3CrS8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(3) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Cr(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Cr(1) atom to form SMgV2Cr tetrahedra that share  a cornercorner with one S(3)MgV3 tetrahedra, corners with two equivalent S(2)MgV2Cr tetrahedra,  an edgeedge with one S(3)MgV3 tetrahedra, and edges with two equivalent S(2)MgV2Cr tetrahedra. In the third S site, S(3) is bonded to one Mg(1) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing SMgV3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_MgV3CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   7.077
_cell_length_c   6.964
_cell_angle_alpha   60.466
_cell_angle_beta   59.951
_cell_angle_gamma   60.477
_symmetry_Int_Tables_number   1
_cell_volume   244.234
_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  0.128  0.114  0.129  1.0
  V  V1  1  0.517  0.510  0.516  1.0
  V  V2  1  0.516  0.511  0.956  1.0
  V  V3  1  0.957  0.511  0.516  1.0
  Cr  Cr4  1  0.505  0.986  0.505  1.0
  S  S5  1  0.747  0.747  0.748  1.0
  S  S6  1  0.262  0.267  0.707  1.0
  S  S7  1  0.266  0.703  0.266  1.0
  S  S8  1  0.708  0.267  0.262  1.0
  S  S9  1  0.751  0.247  0.751  1.0
  S  S10  1  0.258  0.747  0.747  1.0
  S  S11  1  0.263  0.267  0.262  1.0
  S  S12  1  0.747  0.747  0.258  1.0
[/CIF]
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The material structure described by MgV3CrS8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(3) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. V(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Cr(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent V(1), and one Cr(1) atom to form SMgV2Cr tetrahedra that share  a cornercorner with one S(3)MgV3 tetrahedra, corners with two equivalent S(2)MgV2Cr tetrahedra,  an edgeedge with one S(3)MgV3 tetrahedra, and edges with two equivalent S(2)MgV2Cr tetrahedra. In the third S site, S(3) is bonded to one Mg(1) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing SMgV3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_MgV3CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.962
_cell_length_b   7.077
_cell_length_c   6.964
_cell_angle_alpha   60.466
_cell_angle_beta   59.951
_cell_angle_gamma   60.477
_symmetry_Int_Tables_number   1
_cell_volume   244.234
_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  0.128  0.114  0.129  1.0
  V  V1  1  0.517  0.510  0.516  1.0
  V  V2  1  0.516  0.511  0.956  1.0
  V  V3  1  0.957  0.511  0.516  1.0
  Cr  Cr4  1  0.505  0.986  0.505  1.0
  S  S5  1  0.747  0.747  0.748  1.0
  S  S6  1  0.262  0.267  0.707  1.0
  S  S7  1  0.266  0.703  0.266  1.0
  S  S8  1  0.708  0.267  0.262  1.0
  S  S9  1  0.751  0.247  0.751  1.0
  S  S10  1  0.258  0.747  0.747  1.0
  S  S11  1  0.263  0.267  0.262  1.0
  S  S12  1  0.747  0.747  0.258  1.0
[/CIF]
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