The material described by MgVCr3S8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(4) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. V(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form distorted VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Cr(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 three equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Cr(1) atoms to form SMgVCr2 tetrahedra that share  a cornercorner with one S(4)MgCr3 tetrahedra, corners with two equivalent S(2)MgVCr2 tetrahedra,  an edgeedge with one S(4)MgCr3 tetrahedra, and edges with two equivalent S(2)MgVCr2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SMgCr3 tetrahedra. is represented by the CIF card [CIF]
data_MgVCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.973
_cell_length_b   6.974
_cell_length_c   6.972
_cell_angle_alpha   61.208
_cell_angle_beta   61.199
_cell_angle_gamma   61.208
_symmetry_Int_Tables_number   1
_cell_volume   246.224
_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  0.121  0.121  0.121  1.0
  V  V1  1  0.521  0.521  0.521  1.0
  Cr  Cr2  1  0.504  0.504  0.985  1.0
  Cr  Cr3  1  0.985  0.504  0.504  1.0
  Cr  Cr4  1  0.504  0.985  0.504  1.0
  S  S5  1  0.742  0.742  0.742  1.0
  S  S6  1  0.266  0.266  0.704  1.0
  S  S7  1  0.266  0.704  0.266  1.0
  S  S8  1  0.704  0.266  0.266  1.0
  S  S9  1  0.745  0.260  0.745  1.0
  S  S10  1  0.260  0.745  0.745  1.0
  S  S11  1  0.261  0.261  0.261  1.0
  S  S12  1  0.745  0.745  0.260  1.0
[/CIF]
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The material described by MgVCr3S8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(4) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent V(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. V(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form distorted VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Cr(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 three equivalent Cr(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Cr(1) atoms to form SMgVCr2 tetrahedra that share  a cornercorner with one S(4)MgCr3 tetrahedra, corners with two equivalent S(2)MgVCr2 tetrahedra,  an edgeedge with one S(4)MgCr3 tetrahedra, and edges with two equivalent S(2)MgVCr2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form a mixture of distorted edge and corner-sharing SMgCr3 tetrahedra. is represented by the CIF card [CIF]
data_MgVCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.973
_cell_length_b   6.974
_cell_length_c   6.972
_cell_angle_alpha   61.208
_cell_angle_beta   61.199
_cell_angle_gamma   61.208
_symmetry_Int_Tables_number   1
_cell_volume   246.224
_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  0.121  0.121  0.121  1.0
  V  V1  1  0.521  0.521  0.521  1.0
  Cr  Cr2  1  0.504  0.504  0.985  1.0
  Cr  Cr3  1  0.985  0.504  0.504  1.0
  Cr  Cr4  1  0.504  0.985  0.504  1.0
  S  S5  1  0.742  0.742  0.742  1.0
  S  S6  1  0.266  0.266  0.704  1.0
  S  S7  1  0.266  0.704  0.266  1.0
  S  S8  1  0.704  0.266  0.266  1.0
  S  S9  1  0.745  0.260  0.745  1.0
  S  S10  1  0.260  0.745  0.745  1.0
  S  S11  1  0.261  0.261  0.261  1.0
  S  S12  1  0.745  0.745  0.260  1.0
[/CIF]
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