Li2Cr3NiO8 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 Ni(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Cr(1)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 in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni tetrahedra that share corners with two equivalent O(2)LiCr2Ni tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra, and edges with two equivalent O(2)LiCr2Ni 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 Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 tetrahedra.
Li2Cr3NiO8 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 Ni(1)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(1)-O(3) bond length is 2.01 Å. All Li(1)-O(2) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. The Li(2)-O(4) bond length is 1.76 Å. All Li(2)-O(1) bond lengths are 1.94 Å. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Cr(1)-O(3) bond length is 1.98 Å. The Cr(1)-O(4) bond length is 1.96 Å. Both Cr(1)-O(1) bond lengths are 1.94 Å. Both Cr(1)-O(2) bond lengths are 1.92 Å. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni(1)-O(1) bond lengths are 2.10 Å. All Ni(1)-O(2) bond lengths are 2.16 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Cr(1), and one Ni(1) atom to form distorted OLiCr2Ni tetrahedra that share corners with two equivalent O(2)LiCr2Ni tetrahedra, corners with two equivalent O(4)LiCr3 tetrahedra, and edges with two equivalent O(2)LiCr2Ni 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 Cr(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form distorted corner-sharing OLiCr3 tetrahedra.