Li2NbCr3O8 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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 Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. 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), one Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiNbCr2 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiNbCr2 tetrahedra, and  an edgeedge with one O(3)LiCr3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(4)LiCr3 tetrahedra, corners with three equivalent O(2)LiNbCr2 tetrahedra, and edges with three equivalent O(2)LiNbCr2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with six equivalent O(2)LiNbCr2 tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids.
Li2NbCr3O8 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Li(1)-O(3) bond length is 1.99 Å. All Li(1)-O(2) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(2)-O(4) bond length is 1.78 Å. All Li(2)-O(1) bond lengths are 1.99 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 Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Nb(1)-O(1) bond lengths are 1.98 Å. All Nb(1)-O(2) bond lengths are 2.11 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cr(1)-O(3) bond length is 1.98 Å. The Cr(1)-O(4) bond length is 1.98 Å. Both Cr(1)-O(1) bond lengths are 2.10 Å. Both Cr(1)-O(2) bond lengths are 2.02 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), one Nb(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent O(4)LiCr3 tetrahedra, corners with two equivalent O(2)LiNbCr2 tetrahedra,  a cornercorner with one O(3)LiCr3 trigonal pyramid, edges with two equivalent O(2)LiNbCr2 tetrahedra, and  an edgeedge with one O(3)LiCr3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted OLiCr3 trigonal pyramids that share corners with three equivalent O(4)LiCr3 tetrahedra, corners with three equivalent O(2)LiNbCr2 tetrahedra, and edges with three equivalent O(2)LiNbCr2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Cr(1) atoms to form OLiCr3 tetrahedra that share corners with six equivalent O(2)LiNbCr2 tetrahedra and corners with three equivalent O(3)LiCr3 trigonal pyramids.