Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(1)Li3V2Cr octahedra, and edges with seven equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(2)Li3VCr2 octahedra, and edges with seven equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two shorter (2.17 Å) and one longer (2.23 Å) Li(1)-O(1) bond length. There is one shorter (2.13 Å) and two longer (2.16 Å) Li(1)-O(2) bond lengths. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both V(1)-O(2) bond lengths are 2.08 Å. All V(1)-O(1) bond lengths are 2.04 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Cr(1)-O(1) bond lengths are 2.04 Å. All Cr(1)-O(2) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(1)Li3V2Cr octahedra, and edges with seven equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(2)Li3VCr2 octahedra, and edges with seven equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°.