Li2TiV3O8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(3), and one V(4) atom to form distorted OLiV3 tetrahedra that share  a cornercorner with one O(1)LiV3 tetrahedra,  a cornercorner with one O(6)LiTiV2 trigonal pyramid, and  an edgeedge with one O(3)LiTiV2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one V(1), and one V(3) atom to form distorted OLiTiV2 trigonal pyramids that share corners with three equivalent O(6)LiTiV2 trigonal pyramids and  an edgeedge with one O(1)LiV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded to one Li(2), one Ti(1), one V(2), and one V(3) atom to form distorted OLiTiV2 trigonal pyramids that share  a cornercorner with one O(1)LiV3 tetrahedra,  a cornercorner with one O(6)LiTiV2 trigonal pyramid, and corners with three equivalent O(3)LiTiV2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(2) atom.
Li2TiV3O8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.07 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Li(2)-O(2) bond length is 1.99 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(6) bond length is 2.01 Å. The Li(2)-O(8) bond length is 2.07 Å. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The Ti(1)-O(3) bond length is 1.99 Å. The Ti(1)-O(4) bond length is 1.96 Å. The Ti(1)-O(5) bond length is 1.99 Å. The Ti(1)-O(6) bond length is 1.97 Å. The Ti(1)-O(7) bond length is 1.90 Å. The Ti(1)-O(8) bond length is 2.16 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The V(1)-O(1) bond length is 1.99 Å. The V(1)-O(2) bond length is 2.00 Å. The V(1)-O(3) bond length is 2.00 Å. The V(1)-O(4) bond length is 2.01 Å. The V(1)-O(7) bond length is 2.06 Å. The V(1)-O(8) bond length is 1.84 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Both V(2)-O(2) bond lengths are 2.01 Å. Both V(2)-O(6) bond lengths are 2.03 Å. Both V(2)-O(8) bond lengths are 2.11 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The V(3)-O(1) bond length is 2.04 Å. The V(3)-O(2) bond length is 2.03 Å. The V(3)-O(3) bond length is 2.09 Å. The V(3)-O(4) bond length is 2.09 Å. The V(3)-O(5) bond length is 2.02 Å. The V(3)-O(6) bond length is 2.05 Å. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Both V(4)-O(1) bond lengths are 2.02 Å. Both V(4)-O(5) bond lengths are 2.03 Å. Both V(4)-O(7) bond lengths are 2.11 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(3), and one V(4) atom to form distorted OLiV3 tetrahedra that share  a cornercorner with one O(1)LiV3 tetrahedra,  a cornercorner with one O(6)LiTiV2 trigonal pyramid, and  an edgeedge with one O(3)LiTiV2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one V(1), and one V(3) atom to form distorted OLiTiV2 trigonal pyramids that share corners with three equivalent O(6)LiTiV2 trigonal pyramids and  an edgeedge with one O(1)LiV3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded to one Li(2), one Ti(1), one V(2), and one V(3) atom to form distorted OLiTiV2 trigonal pyramids that share  a cornercorner with one O(1)LiV3 tetrahedra,  a cornercorner with one O(6)LiTiV2 trigonal pyramid, and corners with three equivalent O(3)LiTiV2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(2) atom.