Li2CoO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. Co(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Li(3) atoms to form OLi6 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li6 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, and edges with nine equivalent O(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li6 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li6 octahedra, and edges with six equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 2-10°.
Li2CoO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. All Li(1)-O(1) bond lengths are 2.00 Å. All Li(1)-O(3) bond lengths are 2.29 Å. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li(2)-O(2) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li(3)-O(1) bond lengths are 2.12 Å. Co(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. All Co(1)-O(2) bond lengths are 2.00 Å. All Co(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Li(3) atoms to form OLi6 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li6 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, and edges with nine equivalent O(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li6 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(1)Li6 octahedra, and edges with six equivalent O(3)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 2-10°.