The material structure described by Fe3S4 is Hausmannite structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(3)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(3)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. In the third Fe site, Fe(3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SFe4 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(3) and three equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   6.808
_cell_length_c   6.656
_cell_angle_alpha   119.263
_cell_angle_beta   90.000
_cell_angle_gamma   58.526
_symmetry_Int_Tables_number   1
_cell_volume   215.612
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.127  0.254  0.127  1.0
  Fe  Fe5  1  0.873  0.746  0.873  1.0
  S  S6  1  0.260  0.989  0.260  1.0
  S  S7  1  0.740  0.011  0.271  1.0
  S  S8  1  0.254  0.508  0.254  1.0
  S  S9  1  0.746  0.492  0.746  1.0
  S  S10  1  0.729  0.520  0.260  1.0
  S  S11  1  0.740  0.011  0.740  1.0
  S  S12  1  0.260  0.989  0.729  1.0
  S  S13  1  0.271  0.480  0.740  1.0
[/CIF]
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The material structure described by Fe3S4 is Hausmannite structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(3)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(3)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. In the third Fe site, Fe(3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SFe4 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(3) and three equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   6.808
_cell_length_c   6.656
_cell_angle_alpha   119.263
_cell_angle_beta   90.000
_cell_angle_gamma   58.526
_symmetry_Int_Tables_number   1
_cell_volume   215.612
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.127  0.254  0.127  1.0
  Fe  Fe5  1  0.873  0.746  0.873  1.0
  S  S6  1  0.260  0.989  0.260  1.0
  S  S7  1  0.740  0.011  0.271  1.0
  S  S8  1  0.254  0.508  0.254  1.0
  S  S9  1  0.746  0.492  0.746  1.0
  S  S10  1  0.729  0.520  0.260  1.0
  S  S11  1  0.740  0.011  0.740  1.0
  S  S12  1  0.260  0.989  0.729  1.0
  S  S13  1  0.271  0.480  0.740  1.0
[/CIF]
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