Li2TiVO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra; edges with four equivalent O(1)Li3TiV2 octahedra; and edges with eight O(2,2,2)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(2)Li3Ti2V octahedra, edges with four equivalent O(2)Li3Ti2V octahedra, and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2TiVO4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(1)-O(1) bond lengths are 2.28 Å. All Li(1)-O(2,2) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Li(2)-O(2,2) bond lengths are 2.15 Å. All Li(2)-O(1) bond lengths are 2.07 Å. Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Ti(1)-O(1) bond lengths are 2.00 Å. All Ti(1)-O(2,2) bond lengths are 2.07 Å. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both V(1)-O(2) bond lengths are 2.12 Å. All V(1)-O(1) bond lengths are 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent V(1) atoms to form OLi3TiV2 octahedra that share corners with six equivalent O(1)Li3TiV2 octahedra; edges with four equivalent O(1)Li3TiV2 octahedra; and edges with eight O(2,2,2)Li3Ti2V octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six equivalent O(2)Li3Ti2V octahedra, edges with four equivalent O(2)Li3Ti2V octahedra, and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(2)-Li(2) bond length is 2.15 Å. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The O(2)-V(1) bond length is 2.12 Å. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one V(1) atom to form OLi3Ti2V octahedra that share corners with six O(2,2)Li3Ti2V octahedra; edges with four equivalent O(2)Li3Ti2V octahedra; and edges with eight equivalent O(1)Li3TiV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both O(2)-Li(1) bond lengths are 2.07 Å. Both O(2)-Ti(1) bond lengths are 2.07 Å. The O(2)-V(1) bond length is 2.12 Å.