Li2TiCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Cr(1) atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(2)LiTiCr2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form corner-sharing OLiCr3 tetrahedra.
Li2TiCr3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Li(1)-O(3) bond length is 2.01 Å. All Li(1)-O(2) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. The Li(2)-O(4) bond length is 1.82 Å. All Li(2)-O(1) bond lengths are 1.96 Å. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti(1)-O(1) bond lengths are 1.93 Å. All Ti(1)-O(2) bond lengths are 2.10 Å. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cr(1)-O(3) bond length is 1.96 Å. The Cr(1)-O(4) bond length is 1.93 Å. Both Cr(1)-O(1) bond lengths are 2.08 Å. Both Cr(1)-O(2) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Cr(1) atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiTiCr2 tetrahedra, and edges with two equivalent O(2)LiTiCr2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form corner-sharing OLiCr3 tetrahedra.