LiTiNiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(2)LiTiNi2 trigonal pyramid, and  an edgeedge with one O(3)LiTiNi2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Ni(1) atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(3)LiTiNi2 trigonal pyramid, and edges with two equivalent O(1)LiTi2Ni trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Ni(1) atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(2)LiTiNi2 trigonal pyramid, and edges with two equivalent O(1)LiTi2Ni trigonal pyramids.
LiTiNiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.98 Å. Both Li(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Ti(1)-O(2) bond lengths are 1.92 Å. All Ti(1)-O(1) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Ti(2)-O(3) bond lengths are 1.92 Å. All Ti(2)-O(1) bond lengths are 2.01 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 1.91 Å. Both Ni(1)-O(2) bond lengths are 2.05 Å. Both Ni(1)-O(3) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(2)LiTiNi2 trigonal pyramid, and  an edgeedge with one O(3)LiTiNi2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Ni(1) atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(3)LiTiNi2 trigonal pyramid, and edges with two equivalent O(1)LiTi2Ni trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Ni(1) atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent O(2)LiTiNi2 trigonal pyramids, corners with three equivalent O(3)LiTiNi2 trigonal pyramids, corners with six equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(2)LiTiNi2 trigonal pyramid, and edges with two equivalent O(1)LiTi2Ni trigonal pyramids.