The compound described by ZnFe2S4 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 Zn(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. S(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra. is represented by the CIF file [CIF]
data_Zn(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   226.935
_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  0.500  0.500  0.500  1.0
  Zn  Zn1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.125  0.125  0.125  1.0
  Fe  Fe3  1  0.625  0.125  0.125  1.0
  Fe  Fe4  1  0.125  0.625  0.125  1.0
  Fe  Fe5  1  0.125  0.125  0.625  1.0
  S  S6  1  0.361  0.361  0.361  1.0
  S  S7  1  0.332  0.889  0.889  1.0
  S  S8  1  0.889  0.889  0.332  1.0
  S  S9  1  0.889  0.332  0.889  1.0
  S  S10  1  0.361  0.361  0.918  1.0
  S  S11  1  0.361  0.918  0.361  1.0
  S  S12  1  0.889  0.889  0.889  1.0
  S  S13  1  0.918  0.361  0.361  1.0
[/CIF]
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The compound described by ZnFe2S4 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 Zn(1)S4 tetrahedra and edges with six equivalent Fe(1)S6 octahedra. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with twelve equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. S(1) is bonded to three equivalent Fe(1) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra. is represented by the CIF file [CIF]
data_Zn(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.847
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   226.935
_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  0.500  0.500  0.500  1.0
  Zn  Zn1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.125  0.125  0.125  1.0
  Fe  Fe3  1  0.625  0.125  0.125  1.0
  Fe  Fe4  1  0.125  0.625  0.125  1.0
  Fe  Fe5  1  0.125  0.125  0.625  1.0
  S  S6  1  0.361  0.361  0.361  1.0
  S  S7  1  0.332  0.889  0.889  1.0
  S  S8  1  0.889  0.889  0.332  1.0
  S  S9  1  0.889  0.332  0.889  1.0
  S  S10  1  0.361  0.361  0.918  1.0
  S  S11  1  0.361  0.918  0.361  1.0
  S  S12  1  0.889  0.889  0.889  1.0
  S  S13  1  0.918  0.361  0.361  1.0
[/CIF]
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