The material structure described by ZnFe2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Zn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), two equivalent Fe(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   6.006
_cell_length_c   5.989
_cell_angle_alpha   90.070
_cell_angle_beta   119.928
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   152.662
_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  0.255  0.127  0.882  1.0
  Zn  Zn1  1  0.745  0.873  0.118  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.018  0.735  0.252  1.0
  O  O7  1  0.476  0.738  0.716  1.0
  O  O8  1  0.473  0.736  0.255  1.0
  O  O9  1  0.982  0.717  0.749  1.0
  O  O10  1  0.527  0.264  0.745  1.0
  O  O11  1  0.524  0.262  0.284  1.0
  O  O12  1  0.018  0.283  0.251  1.0
  O  O13  1  0.982  0.265  0.748  1.0
[/CIF]
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The material structure described by ZnFe2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Zn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), two equivalent Fe(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   6.006
_cell_length_c   5.989
_cell_angle_alpha   90.070
_cell_angle_beta   119.928
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   152.662
_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  0.255  0.127  0.882  1.0
  Zn  Zn1  1  0.745  0.873  0.118  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.018  0.735  0.252  1.0
  O  O7  1  0.476  0.738  0.716  1.0
  O  O8  1  0.473  0.736  0.255  1.0
  O  O9  1  0.982  0.717  0.749  1.0
  O  O10  1  0.527  0.264  0.745  1.0
  O  O11  1  0.524  0.262  0.284  1.0
  O  O12  1  0.018  0.283  0.251  1.0
  O  O13  1  0.982  0.265  0.748  1.0
[/CIF]
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