Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom.
Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(1)-O(1) bond length is 2.05 Å. All Li(1)-O(2) bond lengths are 2.00 Å. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Both Ti(1)-O(1) bond lengths are 2.03 Å. All Ti(1)-O(2) bond lengths are 1.97 Å. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. All Ni(1)-O(2) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom.