The material structure described by Fe2SiS4 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. There are two 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 four equivalent Fe(2)S6 octahedra, corners with two equivalent Si(1)S4 tetrahedra, edges with four equivalent Fe(1)S6 octahedra, and edges with two equivalent Si(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra and corners with six equivalent Si(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Si(1) is bonded to one S(2) and three equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and edges with three equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Si(1) atom. In the second S site, S(2) is bonded to three equivalent Fe(1) and one Si(1) atom to form corner-sharing SFe3Si tetrahedra. is represented by the CIF card [CIF]
data_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.760
_cell_length_c   5.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.011
_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  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Si  Si4  1  0.667  0.333  0.917  1.0
  Si  Si5  1  0.333  0.667  0.083  1.0
  S  S6  1  0.335  0.168  0.747  1.0
  S  S7  1  0.667  0.333  0.313  1.0
  S  S8  1  0.832  0.665  0.747  1.0
  S  S9  1  0.832  0.168  0.747  1.0
  S  S10  1  0.168  0.335  0.253  1.0
  S  S11  1  0.168  0.832  0.253  1.0
  S  S12  1  0.333  0.667  0.687  1.0
  S  S13  1  0.665  0.832  0.253  1.0
[/CIF]
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The material structure described by Fe2SiS4 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. There are two 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 four equivalent Fe(2)S6 octahedra, corners with two equivalent Si(1)S4 tetrahedra, edges with four equivalent Fe(1)S6 octahedra, and edges with two equivalent Si(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Fe(1)S6 octahedra and corners with six equivalent Si(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Si(1) is bonded to one S(2) and three equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and edges with three equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Si(1) atom. In the second S site, S(2) is bonded to three equivalent Fe(1) and one Si(1) atom to form corner-sharing SFe3Si tetrahedra. is represented by the CIF card [CIF]
data_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.760
_cell_length_b   6.760
_cell_length_c   5.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   215.011
_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  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Si  Si4  1  0.667  0.333  0.917  1.0
  Si  Si5  1  0.333  0.667  0.083  1.0
  S  S6  1  0.335  0.168  0.747  1.0
  S  S7  1  0.667  0.333  0.313  1.0
  S  S8  1  0.832  0.665  0.747  1.0
  S  S9  1  0.832  0.168  0.747  1.0
  S  S10  1  0.168  0.335  0.253  1.0
  S  S11  1  0.168  0.832  0.253  1.0
  S  S12  1  0.333  0.667  0.687  1.0
  S  S13  1  0.665  0.832  0.253  1.0
[/CIF]
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