The compound described by MgVFeS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 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. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Fe(1) atom. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SMgVFe2 tetrahedra. is represented by the CIF card [CIF]
data_MgVFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.157
_cell_length_b   7.099
_cell_length_c   7.100
_cell_angle_alpha   58.841
_cell_angle_beta   59.790
_cell_angle_gamma   59.783
_symmetry_Int_Tables_number   1
_cell_volume   251.964
_cell_formula_units_Z   2
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  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.730  0.730  1.0
  S  S7  1  0.260  0.280  0.701  1.0
  S  S8  1  0.260  0.701  0.280  1.0
  S  S9  1  0.713  0.270  0.270  1.0
  S  S10  1  0.740  0.299  0.720  1.0
  S  S11  1  0.287  0.730  0.730  1.0
  S  S12  1  0.247  0.270  0.270  1.0
  S  S13  1  0.740  0.720  0.299  1.0
[/CIF]
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The compound described by MgVFeS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 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. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Fe(1) atom. In the second S site, S(2) is bonded to one Mg(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SMgVFe2 tetrahedra. is represented by the CIF card [CIF]
data_MgVFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.157
_cell_length_b   7.099
_cell_length_c   7.100
_cell_angle_alpha   58.841
_cell_angle_beta   59.790
_cell_angle_gamma   59.783
_symmetry_Int_Tables_number   1
_cell_volume   251.964
_cell_formula_units_Z   2
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  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.730  0.730  1.0
  S  S7  1  0.260  0.280  0.701  1.0
  S  S8  1  0.260  0.701  0.280  1.0
  S  S9  1  0.713  0.270  0.270  1.0
  S  S10  1  0.740  0.299  0.720  1.0
  S  S11  1  0.287  0.730  0.730  1.0
  S  S12  1  0.247  0.270  0.270  1.0
  S  S13  1  0.740  0.720  0.299  1.0
[/CIF]
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