Li2TiCrO4 is alpha Po-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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(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 are 4°. 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(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 are 4°. 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 Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3TiCr2 octahedra, and edges with eight equivalent O(2)Li3Ti2Cr 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 Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with six equivalent O(2)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted.
Li2TiCrO4 is alpha Po-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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Li(1)-O(1) bond lengths are 2.15 Å. All Li(1)-O(2) bond lengths are 2.15 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(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 are 4°. Both Li(2)-O(2) bond lengths are 2.16 Å. All Li(2)-O(1) bond lengths are 2.17 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Ti(1)-O(1) bond lengths are 2.06 Å. All Ti(1)-O(2) bond lengths are 2.06 Å. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(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 are 4°. Both Cr(1)-O(2) bond lengths are 2.05 Å. All Cr(1)-O(1) bond lengths are 2.04 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 Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3TiCr2 octahedra, and edges with eight equivalent O(2)Li3Ti2Cr 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 Cr(1) atom to form OLi3Ti2Cr octahedra that share corners with six equivalent O(2)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Ti2Cr octahedra, and edges with eight equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted.