The material described by Fe2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Fe2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.000
_cell_angle_alpha   120.462
_cell_angle_beta   119.073
_cell_angle_gamma   90.407
_symmetry_Int_Tables_number   1
_cell_volume   243.380
_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  0.617  0.867  0.750  1.0
  Fe  Fe1  1  0.383  0.133  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Sn  Sn4  1  0.000  0.500  0.500  1.0
  Sn  Sn5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.237  0.758  0.022  1.0
  S  S7  1  0.237  0.215  0.478  1.0
  S  S8  1  0.764  0.239  0.525  1.0
  S  S9  1  0.787  0.761  0.025  1.0
  S  S10  1  0.763  0.785  0.522  1.0
  S  S11  1  0.763  0.242  0.978  1.0
  S  S12  1  0.213  0.239  0.975  1.0
  S  S13  1  0.236  0.761  0.475  1.0
[/CIF]
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The material described by Fe2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_Fe2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   7.000
_cell_length_c   7.000
_cell_angle_alpha   120.462
_cell_angle_beta   119.073
_cell_angle_gamma   90.407
_symmetry_Int_Tables_number   1
_cell_volume   243.380
_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  0.617  0.867  0.750  1.0
  Fe  Fe1  1  0.383  0.133  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Sn  Sn4  1  0.000  0.500  0.500  1.0
  Sn  Sn5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.237  0.758  0.022  1.0
  S  S7  1  0.237  0.215  0.478  1.0
  S  S8  1  0.764  0.239  0.525  1.0
  S  S9  1  0.787  0.761  0.025  1.0
  S  S10  1  0.763  0.785  0.522  1.0
  S  S11  1  0.763  0.242  0.978  1.0
  S  S12  1  0.213  0.239  0.975  1.0
  S  S13  1  0.236  0.761  0.475  1.0
[/CIF]
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