The material described by Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(2)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   6.706
_cell_length_c   6.706
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   213.198
_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
  Fe  Fe0  1  0.125  0.125  0.625  1.0
  Fe  Fe1  1  0.125  0.625  0.125  1.0
  Fe  Fe2  1  0.625  0.125  0.125  1.0
  Fe  Fe3  1  0.125  0.125  0.125  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.370  0.370  0.370  1.0
  S  S7  1  0.360  0.880  0.880  1.0
  S  S8  1  0.880  0.880  0.360  1.0
  S  S9  1  0.880  0.360  0.880  1.0
  S  S10  1  0.370  0.370  0.890  1.0
  S  S11  1  0.370  0.890  0.370  1.0
  S  S12  1  0.880  0.880  0.880  1.0
  S  S13  1  0.890  0.370  0.370  1.0
[/CIF]
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The material described by Fe3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(2)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to four equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.706
_cell_length_b   6.706
_cell_length_c   6.706
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   213.198
_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
  Fe  Fe0  1  0.125  0.125  0.625  1.0
  Fe  Fe1  1  0.125  0.625  0.125  1.0
  Fe  Fe2  1  0.625  0.125  0.125  1.0
  Fe  Fe3  1  0.125  0.125  0.125  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.370  0.370  0.370  1.0
  S  S7  1  0.360  0.880  0.880  1.0
  S  S8  1  0.880  0.880  0.360  1.0
  S  S9  1  0.880  0.360  0.880  1.0
  S  S10  1  0.370  0.370  0.890  1.0
  S  S11  1  0.370  0.890  0.370  1.0
  S  S12  1  0.880  0.880  0.880  1.0
  S  S13  1  0.890  0.370  0.370  1.0
[/CIF]
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