Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(1)Li4Co2 octahedra, edges with five equivalent O(3)Li3Co3 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Co(1) atom to form OLi5Co octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with five equivalent O(1)Li4Co2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with five equivalent O(3)Li3Co3 octahedra, and edges with five equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(1)-O(3) bond length is 2.17 Å. There is one shorter (2.15 Å) and one longer (2.18 Å) Li(1)-O(1) bond length. There are a spread of Li(1)-O(2) bond distances ranging from 2.06-2.15 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(2)-O(1) bond lengths are 1.98 Å. There are two shorter (2.16 Å) and two longer (2.19 Å) Li(2)-O(3) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Li(3)-O(1) bond lengths are 1.99 Å. There are two shorter (2.09 Å) and two longer (2.22 Å) Li(3)-O(2) bond lengths. Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form distorted CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Co(1)-O(2) bond length is 1.74 Å. There is one shorter (1.88 Å) and one longer (2.10 Å) Co(1)-O(1) bond length. There are a spread of Co(1)-O(3) bond distances ranging from 1.90-2.22 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(1)Li4Co2 octahedra, edges with five equivalent O(3)Li3Co3 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Co(1) atom to form OLi5Co octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(3)Li3Co3 octahedra, edges with five equivalent O(1)Li4Co2 octahedra, and edges with five equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with five equivalent O(3)Li3Co3 octahedra, and edges with five equivalent O(1)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.