Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(4)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3TiCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, and edges with three equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(4)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3TiCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, and edges with three equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with two equivalent O(1)Li3TiCr2 octahedra, corners with two equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(4)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with two equivalent O(1)Li3TiCr2 octahedra, corners with two equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with two equivalent O(5)Li3Ti2Cr octahedra, corners with two equivalent O(6)Li3Ti2Cr octahedra,  an edgeedge with one O(5)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(6)Li3Ti2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with two equivalent O(5)Li3Ti2Cr octahedra, corners with two equivalent O(6)Li3Ti2Cr octahedra,  an edgeedge with one O(6)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(5)Li3Ti2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(1)-O(3) bond lengths are 2.19 Å. Both Li(1)-O(5) bond lengths are 2.08 Å. Both Li(1)-O(6) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) 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 Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 4-7°. Both Li(2)-O(4) bond lengths are 2.20 Å. Both Li(2)-O(5) bond lengths are 2.08 Å. Both Li(2)-O(6) bond lengths are 2.18 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. The Li(3)-O(2) bond length is 2.20 Å. The Li(3)-O(3) bond length is 2.14 Å. The Li(3)-O(4) bond length is 2.15 Å. The Li(3)-O(5) bond length is 2.19 Å. There is one shorter (2.14 Å) and one longer (2.20 Å) Li(3)-O(1) bond length. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(4)-O(1) bond length is 2.18 Å. The Li(4)-O(3) bond length is 2.17 Å. The Li(4)-O(4) bond length is 2.15 Å. The Li(4)-O(6) bond length is 2.19 Å. There is one shorter (2.18 Å) and one longer (2.19 Å) Li(4)-O(2) bond length. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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. The corner-sharing octahedral tilt angles range from 4-7°. The Ti(1)-O(1) bond length is 2.05 Å. The Ti(1)-O(2) bond length is 2.05 Å. Both Ti(1)-O(5) bond lengths are 2.06 Å. Both Ti(1)-O(6) bond lengths are 2.10 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Cr(1)-O(1) bond length is 2.04 Å. The Cr(1)-O(2) bond length is 2.04 Å. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(5) bond length is 2.05 Å. Both Cr(1)-O(4) bond lengths are 2.03 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Cr(2)-O(1) bond length is 2.04 Å. The Cr(2)-O(2) bond length is 2.04 Å. The Cr(2)-O(4) bond length is 2.04 Å. The Cr(2)-O(6) bond length is 2.03 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Cr(2)-O(3) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(3), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(4)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3TiCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, and edges with three equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(4), one Ti(1), one Cr(1), and one Cr(2) atom to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, corners with two equivalent O(4)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3TiCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, and edges with three equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with two equivalent O(1)Li3TiCr2 octahedra, corners with two equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(4)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with two equivalent O(1)Li3TiCr2 octahedra, corners with two equivalent O(2)Li3TiCr2 octahedra,  an edgeedge with one O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Ti(1), and one Cr(1) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with two equivalent O(5)Li3Ti2Cr octahedra, corners with two equivalent O(6)Li3Ti2Cr octahedra,  an edgeedge with one O(5)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(6)Li3Ti2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Ti(1), and one Cr(2) atom to form OLi3Ti2Cr octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with two equivalent O(5)Li3Ti2Cr octahedra, corners with two equivalent O(6)Li3Ti2Cr octahedra,  an edgeedge with one O(6)Li3Ti2Cr octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(2)Li3TiCr2 octahedra, and edges with three equivalent O(5)Li3Ti2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-7°.