The compound described by FeV2S4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with twelve equivalent V(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_V2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.293
_cell_length_b   6.293
_cell_length_c   5.833
_cell_angle_alpha   65.028
_cell_angle_beta   65.028
_cell_angle_gamma   29.454
_symmetry_Int_Tables_number   1
_cell_volume   102.205
_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
  V  V0  1  0.740  0.740  0.314  1.0
  V  V1  1  0.260  0.260  0.686  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.105  0.105  0.563  1.0
  S  S4  1  0.895  0.895  0.437  1.0
  S  S5  1  0.637  0.637  0.023  1.0
  S  S6  1  0.363  0.363  0.977  1.0
[/CIF]
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The compound described by FeV2S4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with twelve equivalent V(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Fe(1) atoms. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_V2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.293
_cell_length_b   6.293
_cell_length_c   5.833
_cell_angle_alpha   65.028
_cell_angle_beta   65.028
_cell_angle_gamma   29.454
_symmetry_Int_Tables_number   1
_cell_volume   102.205
_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
  V  V0  1  0.740  0.740  0.314  1.0
  V  V1  1  0.260  0.260  0.686  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.105  0.105  0.563  1.0
  S  S4  1  0.895  0.895  0.437  1.0
  S  S5  1  0.637  0.637  0.023  1.0
  S  S6  1  0.363  0.363  0.977  1.0
[/CIF]
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