The crystal structure described by Fe3Zn(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Zn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Zn(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to two equivalent Fe(1), one Zn(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SZnFe2Sn trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe3(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.158
_cell_length_c   7.158
_cell_angle_alpha   120.305
_cell_angle_beta   119.186
_cell_angle_gamma   90.444
_symmetry_Int_Tables_number   1
_cell_volume   260.269
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.992  0.992  0.000  1.0
  Fe  Fe1  1  0.376  0.626  0.250  1.0
  Fe  Fe2  1  0.376  0.126  0.750  1.0
  Fe  Fe3  1  0.756  0.256  0.500  1.0
  Sn  Sn4  1  0.873  0.624  0.249  1.0
  Sn  Sn5  1  0.375  0.624  0.751  1.0
  S  S6  1  0.149  0.901  0.752  1.0
  S  S7  1  0.149  0.397  0.248  1.0
  S  S8  1  0.584  0.876  0.708  1.0
  S  S9  1  0.169  0.876  0.292  1.0
  S  S10  1  0.604  0.343  0.739  1.0
  S  S11  1  0.604  0.865  0.261  1.0
  S  S12  1  0.157  0.371  0.786  1.0
  S  S13  1  0.585  0.371  0.214  1.0
[/CIF]
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The crystal structure described by Fe3Zn(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form FeS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. Zn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Zn(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to two equivalent Fe(1), one Zn(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SZnFe2Sn trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe3(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.158
_cell_length_c   7.158
_cell_angle_alpha   120.305
_cell_angle_beta   119.186
_cell_angle_gamma   90.444
_symmetry_Int_Tables_number   1
_cell_volume   260.269
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.992  0.992  0.000  1.0
  Fe  Fe1  1  0.376  0.626  0.250  1.0
  Fe  Fe2  1  0.376  0.126  0.750  1.0
  Fe  Fe3  1  0.756  0.256  0.500  1.0
  Sn  Sn4  1  0.873  0.624  0.249  1.0
  Sn  Sn5  1  0.375  0.624  0.751  1.0
  S  S6  1  0.149  0.901  0.752  1.0
  S  S7  1  0.149  0.397  0.248  1.0
  S  S8  1  0.584  0.876  0.708  1.0
  S  S9  1  0.169  0.876  0.292  1.0
  S  S10  1  0.604  0.343  0.739  1.0
  S  S11  1  0.604  0.865  0.261  1.0
  S  S12  1  0.157  0.371  0.786  1.0
  S  S13  1  0.585  0.371  0.214  1.0
[/CIF]
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