The crystal structure described by ZnFeO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Zn(1)O5 square pyramids, edges with four equivalent Fe(2)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(3)Zn3Fe3 octahedra, corners with four equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and edges with three equivalent O(3)Zn3Fe3 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Zn(2) atoms to form distorted OZn2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Zn3Fe3 octahedra, corners with four equivalent O(1)ZnFe3 trigonal pyramids, edges with two equivalent O(3)Zn3Fe3 octahedra, and edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded to three equivalent Fe(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Fe3 octahedra that share  a cornercorner with one O(2)Zn2Fe3 trigonal bipyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, edges with four equivalent O(3)Zn3Fe3 octahedra, edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids, and edges with three equivalent O(1)ZnFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Fe(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_ZnFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.969
_cell_length_b   7.969
_cell_length_c   9.797
_cell_angle_alpha   53.203
_cell_angle_beta   53.203
_cell_angle_gamma   21.582
_symmetry_Int_Tables_number   1
_cell_volume   181.365
_cell_formula_units_Z   4
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  0.686  0.686  0.295  1.0
  Zn  Zn1  1  0.314  0.314  0.705  1.0
  Zn  Zn2  1  0.987  0.987  0.393  1.0
  Zn  Zn3  1  0.013  0.013  0.607  1.0
  Fe  Fe4  1  0.373  0.373  0.952  1.0
  Fe  Fe5  1  0.845  0.845  0.323  1.0
  Fe  Fe6  1  0.155  0.155  0.677  1.0
  Fe  Fe7  1  0.627  0.627  0.048  1.0
  O  O8  1  0.144  0.144  0.901  1.0
  O  O9  1  0.527  0.527  0.747  1.0
  O  O10  1  0.473  0.473  0.253  1.0
  O  O11  1  0.856  0.856  0.099  1.0
  O  O12  1  0.836  0.836  0.843  1.0
  O  O13  1  0.207  0.207  0.423  1.0
  O  O14  1  0.164  0.164  0.157  1.0
  O  O15  1  0.793  0.793  0.577  1.0
[/CIF]
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The crystal structure described by ZnFeO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Zn(1)O5 square pyramids, edges with four equivalent Fe(2)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), two equivalent Fe(1), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(3)Zn3Fe3 octahedra, corners with four equivalent O(2)Zn2Fe3 trigonal bipyramids, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and edges with three equivalent O(3)Zn3Fe3 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O site, O(2) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Zn(2) atoms to form distorted OZn2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Zn3Fe3 octahedra, corners with four equivalent O(1)ZnFe3 trigonal pyramids, edges with two equivalent O(3)Zn3Fe3 octahedra, and edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the third O site, O(3) is bonded to three equivalent Fe(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Fe3 octahedra that share  a cornercorner with one O(2)Zn2Fe3 trigonal bipyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, edges with four equivalent O(3)Zn3Fe3 octahedra, edges with two equivalent O(2)Zn2Fe3 trigonal bipyramids, and edges with three equivalent O(1)ZnFe3 trigonal pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Fe(2), one Zn(2), and two equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_ZnFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.969
_cell_length_b   7.969
_cell_length_c   9.797
_cell_angle_alpha   53.203
_cell_angle_beta   53.203
_cell_angle_gamma   21.582
_symmetry_Int_Tables_number   1
_cell_volume   181.365
_cell_formula_units_Z   4
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  0.686  0.686  0.295  1.0
  Zn  Zn1  1  0.314  0.314  0.705  1.0
  Zn  Zn2  1  0.987  0.987  0.393  1.0
  Zn  Zn3  1  0.013  0.013  0.607  1.0
  Fe  Fe4  1  0.373  0.373  0.952  1.0
  Fe  Fe5  1  0.845  0.845  0.323  1.0
  Fe  Fe6  1  0.155  0.155  0.677  1.0
  Fe  Fe7  1  0.627  0.627  0.048  1.0
  O  O8  1  0.144  0.144  0.901  1.0
  O  O9  1  0.527  0.527  0.747  1.0
  O  O10  1  0.473  0.473  0.253  1.0
  O  O11  1  0.856  0.856  0.099  1.0
  O  O12  1  0.836  0.836  0.843  1.0
  O  O13  1  0.207  0.207  0.423  1.0
  O  O14  1  0.164  0.164  0.157  1.0
  O  O15  1  0.793  0.793  0.577  1.0
[/CIF]
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