LiNi2O4 is Spinel-like 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(1) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2) and three equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra.
LiNi2O4 is Spinel-like 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(1) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. The Li(1)-O(1) bond length is 2.11 Å. All Li(1)-O(4) bond lengths are 1.88 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2) and three equivalent O(3) atoms. The Li(2)-O(2) bond length is 1.78 Å. All Li(2)-O(3) bond lengths are 1.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni(1)-O(3) bond lengths are 2.03 Å. All Ni(1)-O(4) bond lengths are 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Ni(2)-O(1) bond length is 1.88 Å. The Ni(2)-O(2) bond length is 1.88 Å. Both Ni(2)-O(3) bond lengths are 1.91 Å. Both Ni(2)-O(4) bond lengths are 1.90 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra.