Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four 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 3-6°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Cr(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 3-6°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 3-4°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)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 3-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(3)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) 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  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four 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 3-6°. Both Li(1)-O(2) bond lengths are 2.19 Å. All Li(1)-O(3) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Cr(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 3-6°. The Li(2)-O(3) bond length is 2.17 Å. Both Li(2)-O(2) bond lengths are 2.17 Å. There is one shorter (2.13 Å) and two longer (2.19 Å) Li(2)-O(1) bond lengths. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 3-4°. Both Ti(1)-O(1) bond lengths are 2.05 Å. All Ti(1)-O(3) bond lengths are 2.08 Å. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)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 3-6°. The Cr(1)-O(3) bond length is 2.04 Å. Both Cr(1)-O(1) bond lengths are 2.04 Å. All Cr(1)-O(2) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(3)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) 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  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Ti2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Ti2Cr octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.