Li(CoO2)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)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 6-16°. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-11°. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-16°. 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 edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(1)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 edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom.
Li(CoO2)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)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 6-16°. The Li(1)-O(3) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.09 Å. There is one shorter (2.10 Å) and one longer (2.27 Å) Li(1)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.31 Å) Li(1)-O(2) bond length. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 6-11°. Both Co(1)-O(1) bond lengths are 1.92 Å. Both Co(1)-O(2) bond lengths are 1.90 Å. Both Co(1)-O(3) bond lengths are 1.90 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-16°. Both Co(2)-O(1) bond lengths are 2.05 Å. Both Co(2)-O(2) bond lengths are 2.01 Å. Both Co(2)-O(4) bond lengths are 1.95 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 edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both Co(3)-O(1) bond lengths are 1.88 Å. Both Co(3)-O(3) bond lengths are 1.89 Å. Both Co(3)-O(4) bond lengths are 1.90 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 edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both Co(4)-O(2) bond lengths are 1.91 Å. Both Co(4)-O(3) bond lengths are 1.91 Å. Both Co(4)-O(4) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Co(2), one Co(3), and one Co(4) atom.