The structure described by CuFe2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OFe3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Fe(2), two equivalent Fe(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OFe3Cu trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.020
_cell_length_b   6.020
_cell_length_c   6.020
_cell_angle_alpha   90.266
_cell_angle_beta   60.156
_cell_angle_gamma   120.454
_symmetry_Int_Tables_number   1
_cell_volume   153.947
_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
  Fe  Fe0  1  0.750  0.375  0.875  1.0
  Fe  Fe1  1  0.250  0.375  0.375  1.0
  Fe  Fe2  1  0.750  0.375  0.375  1.0
  Fe  Fe3  1  0.250  0.875  0.375  1.0
  Cu  Cu4  1  1.000  0.003  0.997  1.0
  Cu  Cu5  1  0.500  0.747  0.753  1.0
  O  O6  1  0.771  0.611  0.618  1.0
  O  O7  1  0.232  0.616  0.616  1.0
  O  O8  1  0.769  0.153  0.616  1.0
  O  O9  1  0.269  0.134  0.134  1.0
  O  O10  1  0.729  0.139  0.132  1.0
  O  O11  1  0.229  0.610  0.161  1.0
  O  O12  1  0.272  0.140  0.589  1.0
  O  O13  1  0.731  0.597  0.135  1.0
[/CIF]
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The structure described by CuFe2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), two equivalent Fe(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OFe3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Fe(2), two equivalent Fe(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OFe3Cu trigonal pyramids. is represented by the CIF file [CIF]
data_Fe2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.020
_cell_length_b   6.020
_cell_length_c   6.020
_cell_angle_alpha   90.266
_cell_angle_beta   60.156
_cell_angle_gamma   120.454
_symmetry_Int_Tables_number   1
_cell_volume   153.947
_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
  Fe  Fe0  1  0.750  0.375  0.875  1.0
  Fe  Fe1  1  0.250  0.375  0.375  1.0
  Fe  Fe2  1  0.750  0.375  0.375  1.0
  Fe  Fe3  1  0.250  0.875  0.375  1.0
  Cu  Cu4  1  1.000  0.003  0.997  1.0
  Cu  Cu5  1  0.500  0.747  0.753  1.0
  O  O6  1  0.771  0.611  0.618  1.0
  O  O7  1  0.232  0.616  0.616  1.0
  O  O8  1  0.769  0.153  0.616  1.0
  O  O9  1  0.269  0.134  0.134  1.0
  O  O10  1  0.729  0.139  0.132  1.0
  O  O11  1  0.229  0.610  0.161  1.0
  O  O12  1  0.272  0.140  0.589  1.0
  O  O13  1  0.731  0.597  0.135  1.0
[/CIF]
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