The structure described by CuCo2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(4), and one Cu(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(4), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Co2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.897
_cell_length_c   5.918
_cell_angle_alpha   59.304
_cell_angle_beta   59.462
_cell_angle_gamma   60.990
_symmetry_Int_Tables_number   1
_cell_volume   144.219
_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  0.125  0.625  0.625  1.0
  Co  Co1  1  0.625  0.125  0.625  1.0
  Co  Co2  1  0.625  0.625  0.125  1.0
  Co  Co3  1  0.625  0.625  0.625  1.0
  Cu  Cu4  1  0.999  0.001  0.998  1.0
  Cu  Cu5  1  0.251  0.249  0.252  1.0
  O  O6  1  0.398  0.377  0.387  1.0
  O  O7  1  0.389  0.375  0.845  1.0
  O  O8  1  0.386  0.840  0.397  1.0
  O  O9  1  0.848  0.385  0.389  1.0
  O  O10  1  0.402  0.865  0.861  1.0
  O  O11  1  0.864  0.410  0.853  1.0
  O  O12  1  0.861  0.875  0.405  1.0
  O  O13  1  0.852  0.873  0.863  1.0
[/CIF]
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The structure described by CuCo2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(3), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(2), one Co(4), and one Cu(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(3), one Co(4), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(2), one Co(3), one Co(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Co2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.897
_cell_length_c   5.918
_cell_angle_alpha   59.304
_cell_angle_beta   59.462
_cell_angle_gamma   60.990
_symmetry_Int_Tables_number   1
_cell_volume   144.219
_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  0.125  0.625  0.625  1.0
  Co  Co1  1  0.625  0.125  0.625  1.0
  Co  Co2  1  0.625  0.625  0.125  1.0
  Co  Co3  1  0.625  0.625  0.625  1.0
  Cu  Cu4  1  0.999  0.001  0.998  1.0
  Cu  Cu5  1  0.251  0.249  0.252  1.0
  O  O6  1  0.398  0.377  0.387  1.0
  O  O7  1  0.389  0.375  0.845  1.0
  O  O8  1  0.386  0.840  0.397  1.0
  O  O9  1  0.848  0.385  0.389  1.0
  O  O10  1  0.402  0.865  0.861  1.0
  O  O11  1  0.864  0.410  0.853  1.0
  O  O12  1  0.861  0.875  0.405  1.0
  O  O13  1  0.852  0.873  0.863  1.0
[/CIF]
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