Li2TiV3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Li site, Li(2) is bonded to one O(11), one O(13), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(2), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. In the fourth Li site, Li(4) is bonded to one O(1), one O(16), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(13), one O(16), one O(3), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(15), one O(2), and one O(4) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(15), one O(2), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(14), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(13), one O(2), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the fifth V site, V(5) is bonded to one O(14), one O(16), one O(4), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth V site, V(6) is bonded to one O(10), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(2), and one V(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(3), and one V(5) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(4), and one V(6) atom to form corner-sharing OLiV3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one V(2), one V(3), and one V(5) atom to form corner-sharing OLiV3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(4), and one V(6) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(1), one V(1), and one V(4) atom to form corner-sharing OLiTiV2 tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(2), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share  a cornercorner with one O(14)LiTiV2 tetrahedra, corners with two equivalent O(8)LiV3 tetrahedra, and  an edgeedge with one O(14)LiTiV2 tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(4), and one V(6) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Ti(2), one V(3), and one V(5) atom to form distorted OLiTiV2 tetrahedra that share  a cornercorner with one O(12)LiTiV2 tetrahedra, corners with two equivalent O(8)LiV3 tetrahedra, and  an edgeedge with one O(12)LiTiV2 tetrahedra. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(1), and one V(6) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one V(5) atom.
Li2TiV3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(14) bond length is 2.00 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-O(5) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(11), one O(13), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Li(2)-O(11) bond length is 1.98 Å. The Li(2)-O(13) bond length is 2.00 Å. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(6) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(10), one O(15), one O(2), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-67°. The Li(3)-O(10) bond length is 1.98 Å. The Li(3)-O(15) bond length is 1.97 Å. The Li(3)-O(2) bond length is 2.02 Å. The Li(3)-O(8) bond length is 1.80 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(16), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. The Li(4)-O(1) bond length is 2.01 Å. The Li(4)-O(16) bond length is 1.97 Å. The Li(4)-O(7) bond length is 1.79 Å. The Li(4)-O(9) bond length is 1.99 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(13), one O(16), one O(3), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Ti(1)-O(1) bond length is 1.95 Å. The Ti(1)-O(11) bond length is 2.04 Å. The Ti(1)-O(13) bond length is 2.14 Å. The Ti(1)-O(16) bond length is 1.89 Å. The Ti(1)-O(3) bond length is 2.15 Å. The Ti(1)-O(9) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(15), one O(2), and one O(4) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Ti(2)-O(10) bond length is 1.94 Å. The Ti(2)-O(12) bond length is 2.08 Å. The Ti(2)-O(14) bond length is 2.13 Å. The Ti(2)-O(15) bond length is 1.93 Å. The Ti(2)-O(2) bond length is 1.96 Å. The Ti(2)-O(4) bond length is 2.10 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(15), one O(2), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-52°. The V(1)-O(11) bond length is 2.02 Å. The V(1)-O(15) bond length is 2.06 Å. The V(1)-O(2) bond length is 2.08 Å. The V(1)-O(3) bond length is 2.03 Å. The V(1)-O(5) bond length is 2.05 Å. The V(1)-O(7) bond length is 2.03 Å. In the second V site, V(2) is bonded to one O(1), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. The V(2)-O(1) bond length is 2.10 Å. The V(2)-O(12) bond length is 1.99 Å. The V(2)-O(16) bond length is 2.12 Å. The V(2)-O(4) bond length is 2.08 Å. The V(2)-O(6) bond length is 2.00 Å. The V(2)-O(8) bond length is 2.00 Å. In the third V site, V(3) is bonded to one O(1), one O(12), one O(14), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The V(3)-O(1) bond length is 2.06 Å. The V(3)-O(12) bond length is 2.02 Å. The V(3)-O(14) bond length is 2.05 Å. The V(3)-O(6) bond length is 2.07 Å. The V(3)-O(8) bond length is 2.05 Å. The V(3)-O(9) bond length is 2.04 Å. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(13), one O(2), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. The V(4)-O(10) bond length is 2.06 Å. The V(4)-O(11) bond length is 2.03 Å. The V(4)-O(13) bond length is 2.03 Å. The V(4)-O(2) bond length is 2.07 Å. The V(4)-O(5) bond length is 2.06 Å. The V(4)-O(7) bond length is 2.04 Å. In the fifth V site, V(5) is bonded to one O(14), one O(16), one O(4), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. The V(5)-O(14) bond length is 1.95 Å. The V(5)-O(16) bond length is 2.16 Å. The V(5)-O(4) bond length is 1.92 Å. The V(5)-O(6) bond length is 1.89 Å. The V(5)-O(8) bond length is 1.88 Å. The V(5)-O(9) bond length is 2.14 Å. In the sixth V site, V(6) is bonded to one O(10), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The V(6)-O(10) bond length is 2.17 Å. The V(6)-O(13) bond length is 1.94 Å. The V(6)-O(15) bond length is 2.17 Å. The V(6)-O(3) bond length is 1.93 Å. The V(6)-O(5) bond length is 1.87 Å. The V(6)-O(7) bond length is 1.87 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(2), and one V(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(3), and one V(5) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one V(4), and one V(6) atom to form corner-sharing OLiV3 tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one V(2), one V(3), and one V(5) atom to form corner-sharing OLiV3 tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(4), and one V(6) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(1), one V(1), and one V(4) atom to form corner-sharing OLiTiV2 tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(2), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share  a cornercorner with one O(14)LiTiV2 tetrahedra, corners with two equivalent O(8)LiV3 tetrahedra, and  an edgeedge with one O(14)LiTiV2 tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(4), and one V(6) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Ti(2), one V(3), and one V(5) atom to form distorted OLiTiV2 tetrahedra that share  a cornercorner with one O(12)LiTiV2 tetrahedra, corners with two equivalent O(8)LiV3 tetrahedra, and  an edgeedge with one O(12)LiTiV2 tetrahedra. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one V(1), and one V(6) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one V(5) atom.