LiVTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(3), one O(6), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms 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 Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(3) is bonded to one Li(2), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the second O site, O(4) is bonded to one Li(1), one Ti(2), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the third O site, O(5) is bonded to one Li(1), one Ti(3), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the fourth O site, O(6) is bonded to one Li(2), one Ti(3), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one V(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one V(2) atom.
LiVTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), one O(5), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(5) bond length is 2.02 Å. Both Li(1)-O(1) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded to one O(3), one O(6), and two equivalent O(2) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.02 Å. Both Li(2)-O(2) bond lengths are 2.03 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both Ti(1)-O(3) bond lengths are 1.99 Å. All Ti(1)-O(1) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. Both Ti(2)-O(4) bond lengths are 1.99 Å. All Ti(2)-O(2) bond lengths are 1.99 Å. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms 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 Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The Ti(3)-O(5) bond length is 1.98 Å. The Ti(3)-O(6) bond length is 1.99 Å. Both Ti(3)-O(1) bond lengths are 1.99 Å. Both Ti(3)-O(2) bond lengths are 1.99 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.11 Å. Both V(1)-O(3) bond lengths are 2.03 Å. Both V(1)-O(5) bond lengths are 2.03 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. Both V(2)-O(2) bond lengths are 2.11 Å. Both V(2)-O(4) bond lengths are 2.03 Å. Both V(2)-O(6) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded to one Li(2), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the second O site, O(4) is bonded to one Li(1), one Ti(2), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the third O site, O(5) is bonded to one Li(1), one Ti(3), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the fourth O site, O(6) is bonded to one Li(2), one Ti(3), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one V(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one V(2) atom.