The crystal structure described by CuCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and three equivalent O(4) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), two equivalent Co(2), and one Cu(2) atom to form distorted OCo3Cu trigonal pyramids that share  a cornercorner with one O(2)Co4 trigonal pyramid, corners with two equivalent O(1)Co3Cu trigonal pyramids, corners with two equivalent O(3)Co3Cu trigonal pyramids,  an edgeedge with one O(2)Co4 trigonal pyramid, and edges with two equivalent O(1)Co3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(2) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Co(2) and one Cu(1) atom to form distorted OCo3Cu trigonal pyramids that share corners with three equivalent O(2)Co4 trigonal pyramids and corners with six equivalent O(1)Co3Cu trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Co(2), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Co2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   60.000
_cell_angle_beta   60.036
_cell_angle_gamma   60.036
_symmetry_Int_Tables_number   1
_cell_volume   142.831
_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
  Co  Co0  1  0.249  0.250  0.250  1.0
  Co  Co1  1  0.626  0.625  0.123  1.0
  Co  Co2  1  0.626  0.123  0.625  1.0
  Co  Co3  1  0.626  0.625  0.625  1.0
  Cu  Cu4  1  1.000  0.000  0.000  1.0
  Cu  Cu5  1  0.126  0.625  0.625  1.0
  O  O6  1  0.393  0.382  0.382  1.0
  O  O7  1  0.393  0.382  0.844  1.0
  O  O8  1  0.393  0.844  0.382  1.0
  O  O9  1  0.837  0.388  0.388  1.0
  O  O10  1  0.413  0.862  0.862  1.0
  O  O11  1  0.856  0.868  0.407  1.0
  O  O12  1  0.856  0.407  0.868  1.0
  O  O13  1  0.856  0.868  0.868  1.0
[/CIF]
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The crystal structure described by CuCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and three equivalent O(4) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Cu site, Cu(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form CuO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Co(1), two equivalent Co(2), and one Cu(2) atom to form distorted OCo3Cu trigonal pyramids that share  a cornercorner with one O(2)Co4 trigonal pyramid, corners with two equivalent O(1)Co3Cu trigonal pyramids, corners with two equivalent O(3)Co3Cu trigonal pyramids,  an edgeedge with one O(2)Co4 trigonal pyramid, and edges with two equivalent O(1)Co3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(2) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Co(2) and one Cu(1) atom to form distorted OCo3Cu trigonal pyramids that share corners with three equivalent O(2)Co4 trigonal pyramids and corners with six equivalent O(1)Co3Cu trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Co(2), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Co2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   60.000
_cell_angle_beta   60.036
_cell_angle_gamma   60.036
_symmetry_Int_Tables_number   1
_cell_volume   142.831
_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
  Co  Co0  1  0.249  0.250  0.250  1.0
  Co  Co1  1  0.626  0.625  0.123  1.0
  Co  Co2  1  0.626  0.123  0.625  1.0
  Co  Co3  1  0.626  0.625  0.625  1.0
  Cu  Cu4  1  1.000  0.000  0.000  1.0
  Cu  Cu5  1  0.126  0.625  0.625  1.0
  O  O6  1  0.393  0.382  0.382  1.0
  O  O7  1  0.393  0.382  0.844  1.0
  O  O8  1  0.393  0.844  0.382  1.0
  O  O9  1  0.837  0.388  0.388  1.0
  O  O10  1  0.413  0.862  0.862  1.0
  O  O11  1  0.856  0.868  0.407  1.0
  O  O12  1  0.856  0.407  0.868  1.0
  O  O13  1  0.856  0.868  0.868  1.0
[/CIF]
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