Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(1)Li3VNi2 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with six equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedra are not tilted.
Li2VNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Li(1)-O(1) bond lengths are 2.23 Å. All Li(1)-O(2) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Li(2)-O(2) bond lengths are 2.06 Å. All Li(2)-O(1) bond lengths are 2.13 Å. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both V(1)-O(1) bond lengths are 1.90 Å. All V(1)-O(2) bond lengths are 2.03 Å. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Ni(1)-O(2) bond lengths are 2.08 Å. All Ni(1)-O(1) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Ni(1) atoms to form OLi3VNi2 octahedra that share corners with six equivalent O(1)Li3VNi2 octahedra, edges with four equivalent O(1)Li3VNi2 octahedra, and edges with eight equivalent O(2)Li3V2Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Ni(1) atom to form OLi3V2Ni octahedra that share corners with six equivalent O(2)Li3V2Ni octahedra, edges with four equivalent O(2)Li3V2Ni octahedra, and edges with eight equivalent O(1)Li3VNi2 octahedra. The corner-sharing octahedra are not tilted.