The structure described by Fe2ZnS5 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1) and two equivalent Zn(1) atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.661
_cell_length_b   5.925
_cell_length_c   13.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.189
_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
  Zn  Zn0  1  0.000  0.055  0.500  1.0
  Zn  Zn1  1  0.500  0.945  0.000  1.0
  Fe  Fe2  1  0.500  0.566  0.645  1.0
  Fe  Fe3  1  0.000  0.434  0.855  1.0
  Fe  Fe4  1  0.000  0.434  0.145  1.0
  Fe  Fe5  1  0.500  0.566  0.355  1.0
  S  S6  1  0.000  0.599  0.000  1.0
  S  S7  1  0.500  0.401  0.500  1.0
  S  S8  1  0.000  0.388  0.690  1.0
  S  S9  1  0.500  0.612  0.810  1.0
  S  S10  1  0.000  0.388  0.310  1.0
  S  S11  1  0.500  0.612  0.190  1.0
  S  S12  1  0.500  0.906  0.393  1.0
  S  S13  1  0.000  0.094  0.107  1.0
  S  S14  1  0.000  0.094  0.892  1.0
  S  S15  1  0.500  0.906  0.608  1.0
[/CIF]
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The structure described by Fe2ZnS5 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing FeS5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Fe(1) and two equivalent Zn(1) atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Zn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.661
_cell_length_b   5.925
_cell_length_c   13.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.189
_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
  Zn  Zn0  1  0.000  0.055  0.500  1.0
  Zn  Zn1  1  0.500  0.945  0.000  1.0
  Fe  Fe2  1  0.500  0.566  0.645  1.0
  Fe  Fe3  1  0.000  0.434  0.855  1.0
  Fe  Fe4  1  0.000  0.434  0.145  1.0
  Fe  Fe5  1  0.500  0.566  0.355  1.0
  S  S6  1  0.000  0.599  0.000  1.0
  S  S7  1  0.500  0.401  0.500  1.0
  S  S8  1  0.000  0.388  0.690  1.0
  S  S9  1  0.500  0.612  0.810  1.0
  S  S10  1  0.000  0.388  0.310  1.0
  S  S11  1  0.500  0.612  0.190  1.0
  S  S12  1  0.500  0.906  0.393  1.0
  S  S13  1  0.000  0.094  0.107  1.0
  S  S14  1  0.000  0.094  0.892  1.0
  S  S15  1  0.500  0.906  0.608  1.0
[/CIF]
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