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.
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. Both Co(1)-O(1) bond lengths are 2.06 Å. Both Co(1)-O(2) bond lengths are 2.03 Å. Both Co(1)-O(3) bond lengths are 1.95 Å. 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. Both Co(2)-O(1) bond lengths are 1.95 Å. Both Co(2)-O(2) bond lengths are 1.98 Å. Both Co(2)-O(4) bond lengths are 1.98 Å. 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. Both Co(3)-O(1) bond lengths are 1.94 Å. Both Co(3)-O(3) bond lengths are 2.06 Å. Both Co(3)-O(4) bond lengths are 2.04 Å. 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. Both Co(4)-O(2) bond lengths are 1.99 Å. Both Co(4)-O(3) bond lengths are 1.96 Å. Both Co(4)-O(4) bond lengths are 2.00 Å. 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°. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.94 Å. 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.