Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four 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(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. 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(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four 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(2)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 three equivalent Li(3), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) 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(4)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent 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(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), 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(1)Li3TiCr2 octahedra, corners with four equivalent 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(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li3TiCr2O6 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(4) bond length is 2.19 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Li(1)-O(5) bond length. Both Li(1)-O(6) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, corners with four equivalent Cr(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Li(2)-O(5) bond length is 2.18 Å. There is one shorter (2.16 Å) and one longer (2.17 Å) Li(2)-O(3) bond length. There are a spread of Li(2)-O(2) bond distances ranging from 2.16-2.20 Å. In the third Li site, Li(3) is bonded to one O(6), two equivalent O(4), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, corners with four 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(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. The Li(3)-O(6) bond length is 2.20 Å. Both Li(3)-O(4) bond lengths are 2.16 Å. There are a spread of Li(3)-O(1) bond distances ranging from 2.11-2.19 Å. 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(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 3-6°. The Ti(1)-O(1) bond length is 2.04 Å. The Ti(1)-O(2) bond length is 2.07 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Ti(1)-O(5) bond length. There is one shorter (2.06 Å) and one longer (2.08 Å) Ti(1)-O(6) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Cr(1)-O(5) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Cr(1)-O(1) bond length. All Cr(1)-O(4) bond lengths are 2.03 Å. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and three equivalent O(3) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four 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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Cr(2)-O(6) bond length is 2.04 Å. Both Cr(2)-O(2) bond lengths are 2.04 Å. All Cr(2)-O(3) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3), one Ti(1), and two equivalent Cr(1) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(6)Li3Ti2Cr octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent O(4)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to three equivalent Li(2), one Ti(1), and two equivalent Cr(2) atoms to form OLi3TiCr2 octahedra that share  a cornercorner with one O(5)Li3Ti2Cr octahedra,  a cornercorner with one O(1)Li3TiCr2 octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(4)Li3Cr3 octahedra,  a cornercorner with one O(6)Li3Ti2Cr octahedra, corners with four equivalent O(2)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(3)Li3Cr3 octahedra,  a cornercorner with one O(5)Li3Ti2Cr octahedra, corners with four equivalent O(1)Li3TiCr2 octahedra, edges with two equivalent O(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with four equivalent O(4)Li3Cr3 octahedra, and edges with four equivalent O(1)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fifth O site, O(5) 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(4)Li3Cr3 octahedra,  a cornercorner with one O(2)Li3TiCr2 octahedra, corners with four equivalent 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(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), 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(1)Li3TiCr2 octahedra, corners with four equivalent 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(5)Li3Ti2Cr octahedra, edges with two equivalent O(6)Li3Ti2Cr octahedra, edges with two equivalent O(1)Li3TiCr2 octahedra, and edges with two equivalent O(2)Li3TiCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.