Li2TiCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(2), and one Cr(3) atom.
Li2TiCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(4) bond length is 2.03 Å. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. Both Ti(1)-O(2) bond lengths are 2.02 Å. Both Ti(1)-O(3) bond lengths are 1.94 Å. Both Ti(1)-O(4) bond lengths are 2.00 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.02 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. Both Cr(2)-O(1) bond lengths are 2.02 Å. Both Cr(2)-O(3) bond lengths are 2.03 Å. Both Cr(2)-O(4) bond lengths are 2.04 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. Both Cr(3)-O(1) bond lengths are 1.94 Å. Both Cr(3)-O(2) bond lengths are 1.98 Å. Both Cr(3)-O(4) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of distorted edge and corner-sharing OLiTiCr2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Cr(2), and one Cr(3) atom.