Li4TiCr3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. 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 Ti(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li3TiCr2 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), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted.
Li4TiCr3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(1)-O(1) bond lengths are 2.17 Å. All Li(1)-O(2) bond lengths are 2.16 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 Ti(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li(2)-O(2) bond lengths are 2.14 Å. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti(1)-O(2) bond lengths are 2.06 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Cr(1)-O(1) bond lengths are 2.03 Å. All Cr(1)-O(2) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li3TiCr2 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), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share corners with six equivalent O(2)Li3TiCr2 octahedra, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with eight equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedra are not tilted.