Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Ti(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(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra, and edges with two equivalent O(2)LiTi2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra.
Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(1)-O(3) bond length is 2.02 Å. All Li(1)-O(2) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. The Li(2)-O(4) bond length is 1.80 Å. All Li(2)-O(1) bond lengths are 1.98 Å. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. The Ti(1)-O(3) bond length is 2.02 Å. The Ti(1)-O(4) bond length is 1.99 Å. Both Ti(1)-O(1) bond lengths are 2.07 Å. Both Ti(1)-O(2) bond lengths are 2.02 Å. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Nb(1)-O(1) bond lengths are 2.06 Å. All Nb(1)-O(2) bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Nb(1) atom to form distorted OLiTi2Nb tetrahedra that share corners with two equivalent O(2)LiTi2Nb tetrahedra, corners with two equivalent O(4)LiTi3 tetrahedra, and edges with two equivalent O(2)LiTi2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 tetrahedra.