Li(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Co site, Co(3) 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 two equivalent Li(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth Co site, Co(4) 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 two equivalent Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(4) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom.
Li(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 2.31 Å. Both Li(1)-O(3) bond lengths are 2.24 Å. Both Li(1)-O(4) bond lengths are 2.19 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Co(1)-O(2) bond lengths are 1.92 Å. All Co(1)-O(4) bond lengths are 1.88 Å. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Co(2)-O(1) bond lengths are 2.10 Å. All Co(2)-O(3) bond lengths are 1.90 Å. In the third Co site, Co(3) 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 two equivalent Li(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Co(3)-O(2) bond lengths are 1.87 Å. Both Co(3)-O(3) bond lengths are 1.91 Å. Both Co(3)-O(4) bond lengths are 1.91 Å. In the fourth Co site, Co(4) 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 two equivalent Li(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Co(4)-O(1) bond lengths are 1.87 Å. Both Co(4)-O(3) bond lengths are 1.88 Å. Both Co(4)-O(4) bond lengths are 1.93 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 Li(1), one Co(2), and two equivalent Co(4) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom.