The crystal structure described by CuFe2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Cu(1) is bonded to four equivalent O(1) atoms to form CuO4 tetrahedra that share corners with twelve equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. O(1) is bonded to three equivalent Fe(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.913
_cell_length_b   5.913
_cell_length_c   5.913
_cell_angle_alpha   119.659
_cell_angle_beta   119.659
_cell_angle_gamma   90.584
_symmetry_Int_Tables_number   1
_cell_volume   146.935
_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
  Fe  Fe0  1  0.875  0.625  0.250  1.0
  Fe  Fe1  1  0.375  0.125  0.750  1.0
  Fe  Fe2  1  0.375  0.625  0.250  1.0
  Fe  Fe3  1  0.375  0.625  0.750  1.0
  Cu  Cu4  1  1.000  0.000  1.000  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.612  0.383  0.229  1.0
  O  O7  1  0.617  0.846  0.229  1.0
  O  O8  1  0.617  0.388  0.771  1.0
  O  O9  1  0.133  0.404  0.271  1.0
  O  O10  1  0.138  0.867  0.271  1.0
  O  O11  1  0.154  0.383  0.771  1.0
  O  O12  1  0.596  0.867  0.729  1.0
  O  O13  1  0.133  0.862  0.729  1.0
[/CIF]
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The crystal structure described by CuFe2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Cu(1) is bonded to four equivalent O(1) atoms to form CuO4 tetrahedra that share corners with twelve equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. O(1) is bonded to three equivalent Fe(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.913
_cell_length_b   5.913
_cell_length_c   5.913
_cell_angle_alpha   119.659
_cell_angle_beta   119.659
_cell_angle_gamma   90.584
_symmetry_Int_Tables_number   1
_cell_volume   146.935
_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
  Fe  Fe0  1  0.875  0.625  0.250  1.0
  Fe  Fe1  1  0.375  0.125  0.750  1.0
  Fe  Fe2  1  0.375  0.625  0.250  1.0
  Fe  Fe3  1  0.375  0.625  0.750  1.0
  Cu  Cu4  1  1.000  0.000  1.000  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.612  0.383  0.229  1.0
  O  O7  1  0.617  0.846  0.229  1.0
  O  O8  1  0.617  0.388  0.771  1.0
  O  O9  1  0.133  0.404  0.271  1.0
  O  O10  1  0.138  0.867  0.271  1.0
  O  O11  1  0.154  0.383  0.771  1.0
  O  O12  1  0.596  0.867  0.729  1.0
  O  O13  1  0.133  0.862  0.729  1.0
[/CIF]
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