LiCo7O8 is Caswellsilverite-like structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra and edges with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Co site, Co(2) is bonded to six equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Co(1) atoms to form OCo6 octahedra that share corners with six equivalent O(1)Co6 octahedra and edges with twelve O(2,2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six O(2,2,2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight equivalent O(2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted.
LiCo7O8 is Caswellsilverite-like structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra and edges with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Li(1)-O(2) bond lengths are 2.15 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with eight equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Co(1)-O(1) bond lengths are 2.13 Å. All Co(1)-O(2,2) bond lengths are 2.13 Å. In the second Co site, Co(2) is bonded to six equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Co(2)-O(2) bond lengths are 2.10 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Co(1) atoms to form OCo6 octahedra that share corners with six equivalent O(1)Co6 octahedra and edges with twelve O(2,2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six O(2,2,2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight equivalent O(2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Li(1) bond length is 2.15 Å. The O(2)-Co(2) bond length is 2.10 Å. In the fourth O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Li(1) bond length is 2.15 Å. The O(2)-Co(2) bond length is 2.10 Å. All O(2)-Co(1) bond lengths are 2.13 Å. In the fifth O site, O(2) is bonded to one Li(1), one Co(2), and four equivalent Co(1) atoms to form OLiCo5 octahedra that share corners with six equivalent O(2)LiCo5 octahedra; edges with four equivalent O(1)Co6 octahedra; and edges with eight O(2,2)LiCo5 octahedra. The corner-sharing octahedra are not tilted. The O(2)-Li(1) bond length is 2.15 Å. The O(2)-Co(2) bond length is 2.10 Å. All O(2)-Co(1) bond lengths are 2.13 Å.