Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Co(1) atoms to form OLi3TiCo2 octahedra that share corners with six equivalent O(1)Li3TiCo2 octahedra, edges with four equivalent O(1)Li3TiCo2 octahedra, and edges with eight equivalent O(2)Li3Ti2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Co(1) atom to form OLi3Ti2Co octahedra that share corners with six equivalent O(2)Li3Ti2Co octahedra, edges with four equivalent O(2)Li3Ti2Co octahedra, and edges with eight equivalent O(1)Li3TiCo2 octahedra. The corner-sharing octahedra are not tilted.
Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Li(1)-O(1) bond lengths are 2.26 Å. All Li(1)-O(2) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Li(2)-O(2) bond lengths are 2.08 Å. All Li(2)-O(1) bond lengths are 2.14 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Both Ti(1)-O(1) bond lengths are 1.96 Å. All Ti(1)-O(2) bond lengths are 2.01 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Co(1)-O(2) bond lengths are 2.15 Å. All Co(1)-O(1) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Co(1) atoms to form OLi3TiCo2 octahedra that share corners with six equivalent O(1)Li3TiCo2 octahedra, edges with four equivalent O(1)Li3TiCo2 octahedra, and edges with eight equivalent O(2)Li3Ti2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Co(1) atom to form OLi3Ti2Co octahedra that share corners with six equivalent O(2)Li3Ti2Co octahedra, edges with four equivalent O(2)Li3Ti2Co octahedra, and edges with eight equivalent O(1)Li3TiCo2 octahedra. The corner-sharing octahedra are not tilted.