Li2TiCr3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-10°. 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 9-13°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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 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 Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(2), and one Cr(3) atom.
Li2TiCr3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Both Li(1)-O(1) bond lengths are 2.23 Å. Both Li(1)-O(2) bond lengths are 2.21 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. Both Li(2)-O(2) bond lengths are 2.24 Å. Both Li(2)-O(3) bond lengths are 2.23 Å. Both Li(2)-O(4) bond lengths are 2.23 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 7-10°. Both Ti(1)-O(2) bond lengths are 1.99 Å. Both Ti(1)-O(3) bond lengths are 2.01 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 9-13°. Both Cr(1)-O(1) bond lengths are 2.02 Å. Both Cr(1)-O(2) bond lengths are 2.04 Å. Both Cr(1)-O(3) bond lengths are 2.05 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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 2.00 Å. Both Cr(2)-O(2) bond lengths are 2.00 Å. Both Cr(2)-O(4) bond lengths are 2.02 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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 1.90 Å. Both Cr(3)-O(3) bond lengths are 1.99 Å. Both Cr(3)-O(4) bond lengths are 1.95 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(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 Li(2), one Ti(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Cr(1), and one Cr(3) atom to form a mixture of edge and corner-sharing OLi2TiCr2 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Cr(2), and one Cr(3) atom.