The material described by Fe2VS4 crystallizes in the monoclinic Cm space group. V(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Fe(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted FeS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent V(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one V(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.124
_cell_length_c   5.727
_cell_angle_alpha   65.657
_cell_angle_beta   65.657
_cell_angle_gamma   30.355
_symmetry_Int_Tables_number   1
_cell_volume   98.137
_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  0.260  0.260  0.685  1.0
  Fe  Fe1  1  0.003  0.003  0.998  1.0
  Fe  Fe2  1  0.735  0.735  0.319  1.0
  S  S3  1  0.640  0.640  0.025  1.0
  S  S4  1  0.361  0.361  0.989  1.0
  S  S5  1  0.107  0.107  0.553  1.0
  S  S6  1  0.894  0.894  0.431  1.0
[/CIF]
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The material described by Fe2VS4 crystallizes in the monoclinic Cm space group. V(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted VS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Fe(2)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one Fe(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Fe site, Fe(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted FeS6 octahedra that share corners with six equivalent Fe(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent V(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one V(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent V(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.124
_cell_length_b   6.124
_cell_length_c   5.727
_cell_angle_alpha   65.657
_cell_angle_beta   65.657
_cell_angle_gamma   30.355
_symmetry_Int_Tables_number   1
_cell_volume   98.137
_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  0.260  0.260  0.685  1.0
  Fe  Fe1  1  0.003  0.003  0.998  1.0
  Fe  Fe2  1  0.735  0.735  0.319  1.0
  S  S3  1  0.640  0.640  0.025  1.0
  S  S4  1  0.361  0.361  0.989  1.0
  S  S5  1  0.107  0.107  0.553  1.0
  S  S6  1  0.894  0.894  0.431  1.0
[/CIF]
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