The crystal structure described by Mg2V3FeS8 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 Fe(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 Fe(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 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 corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Mg2V3FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.222
_cell_length_b   7.224
_cell_length_c   7.225
_cell_angle_alpha   58.806
_cell_angle_beta   58.843
_cell_angle_gamma   58.859
_symmetry_Int_Tables_number   1
_cell_volume   259.440
_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  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.739  1.0
  S  S7  1  0.271  0.270  0.710  1.0
  S  S8  1  0.271  0.711  0.270  1.0
  S  S9  1  0.711  0.271  0.271  1.0
  S  S10  1  0.729  0.289  0.730  1.0
  S  S11  1  0.289  0.729  0.729  1.0
  S  S12  1  0.260  0.261  0.261  1.0
  S  S13  1  0.729  0.730  0.290  1.0
[/CIF]
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The crystal structure described by Mg2V3FeS8 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 Fe(1)S6 octahedra and corners with nine equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 Fe(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 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 corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Mg2V3FeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.222
_cell_length_b   7.224
_cell_length_c   7.225
_cell_angle_alpha   58.806
_cell_angle_beta   58.843
_cell_angle_gamma   58.859
_symmetry_Int_Tables_number   1
_cell_volume   259.440
_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  1.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.740  0.739  0.739  1.0
  S  S7  1  0.271  0.270  0.710  1.0
  S  S8  1  0.271  0.711  0.270  1.0
  S  S9  1  0.711  0.271  0.271  1.0
  S  S10  1  0.729  0.289  0.730  1.0
  S  S11  1  0.289  0.729  0.729  1.0
  S  S12  1  0.260  0.261  0.261  1.0
  S  S13  1  0.729  0.730  0.290  1.0
[/CIF]
.