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.
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°. The Co(1)-O(2) bond length is 1.98 Å. All Co(1)-O(1) bond lengths are 1.95 Å. 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. The Co(2)-O(2) bond length is 1.98 Å. The Co(2)-O(3) bond length is 1.97 Å. Both Co(2)-O(1) bond lengths are 1.98 Å. Both Co(2)-O(4) bond lengths are 1.97 Å. 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°. The Cu(1)-O(3) bond length is 1.98 Å. All Cu(1)-O(4) bond lengths are 1.95 Å. 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. All Cu(2)-O(1) bond lengths are 2.02 Å. All Cu(2)-O(4) bond lengths are 2.03 Å. 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.