The structure described by Fe2SiS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Si(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Si(1) is bonded to four equivalent S(1) atoms to form SiS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Fe(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   6.984
_cell_length_c   6.984
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.879
_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  0.625  0.125  1.0
  Fe  Fe1  1  0.625  0.125  0.125  1.0
  Fe  Fe2  1  0.125  0.125  0.125  1.0
  Fe  Fe3  1  0.125  0.125  0.625  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
  Si  Si5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.372  0.883  0.372  1.0
  S  S7  1  0.883  0.372  0.372  1.0
  S  S8  1  0.372  0.372  0.372  1.0
  S  S9  1  0.372  0.372  0.883  1.0
  S  S10  1  0.878  0.367  0.878  1.0
  S  S11  1  0.367  0.878  0.878  1.0
  S  S12  1  0.878  0.878  0.878  1.0
  S  S13  1  0.878  0.878  0.367  1.0
[/CIF]
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The structure described by Fe2SiS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Si(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Si(1) is bonded to four equivalent S(1) atoms to form SiS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Fe(1) and one Si(1) atom. is represented by the CIF file [CIF]
data_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   6.984
_cell_length_c   6.984
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.879
_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  0.625  0.125  1.0
  Fe  Fe1  1  0.625  0.125  0.125  1.0
  Fe  Fe2  1  0.125  0.125  0.125  1.0
  Fe  Fe3  1  0.125  0.125  0.625  1.0
  Si  Si4  1  0.500  0.500  0.500  1.0
  Si  Si5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.372  0.883  0.372  1.0
  S  S7  1  0.883  0.372  0.372  1.0
  S  S8  1  0.372  0.372  0.372  1.0
  S  S9  1  0.372  0.372  0.883  1.0
  S  S10  1  0.878  0.367  0.878  1.0
  S  S11  1  0.367  0.878  0.878  1.0
  S  S12  1  0.878  0.878  0.878  1.0
  S  S13  1  0.878  0.878  0.367  1.0
[/CIF]
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