LiNbCrO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted corner-sharing OLiNbCr2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Cr(1) atom.
LiNbCrO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.08 Å. Both Li(1)-O(3) bond lengths are 2.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Both Nb(1)-O(1) bond lengths are 2.04 Å. All Nb(1)-O(3) bond lengths are 2.11 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Both Nb(2)-O(2) bond lengths are 2.03 Å. All Nb(2)-O(3) bond lengths are 2.11 Å. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.06 Å. Both Cr(1)-O(2) bond lengths are 2.06 Å. Both Cr(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Cr(1) atoms to form distorted corner-sharing OLiNbCr2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Cr(1) atom.