LiCoO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Co(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Co(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Co(1) and two equivalent O(5) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Co site, Co(2) is bonded in a distorted linear geometry to two equivalent O(1) atoms. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Co(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Co(1) and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Co(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms.
LiCoO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Co(1), one O(4), and two equivalent O(3) atoms. The Li(1)-Co(1) bond length is 2.35 Å. The Li(1)-O(4) bond length is 2.11 Å. There is one shorter (2.03 Å) and one longer (2.27 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Co(1), one O(2), one O(4), and one O(5) atom. The Li(2)-Co(1) bond length is 2.38 Å. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.15 Å. The Li(2)-O(5) bond length is 1.84 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Co(1) and two equivalent O(5) atoms. Both Li(3)-Co(1) bond lengths are 2.21 Å. Both Li(3)-O(5) bond lengths are 2.03 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Co(1)-Co(3) bond length is 2.20 Å. The Co(1)-O(1) bond length is 2.04 Å. The Co(1)-O(4) bond length is 2.45 Å. There is one shorter (2.45 Å) and one longer (2.53 Å) Co(1)-O(2) bond length. There is one shorter (1.79 Å) and one longer (2.44 Å) Co(1)-O(3) bond length. There is one shorter (2.08 Å) and one longer (2.48 Å) Co(1)-O(5) bond length. In the second Co site, Co(2) is bonded in a distorted linear geometry to two equivalent O(1) atoms. Both Co(2)-O(1) bond lengths are 1.94 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Co(1), one O(2), and one O(4) atom. The Co(3)-O(2) bond length is 1.89 Å. The Co(3)-O(4) bond length is 1.87 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Co(1) and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Co(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms.