Li3NbV4O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Nb(1), and two equivalent V(2) atoms to form OLi3NbV2 octahedra that share corners with six equivalent O(1)Li3NbV2 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2NbV3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Nb(1), one V(1), one V(2), and one V(3) atom to form OLi2NbV3 octahedra that share corners with six equivalent O(2)Li2NbV3 octahedra, edges with four equivalent O(2)Li2NbV3 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(3), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3NbV2 octahedra, and edges with eight equivalent O(2)Li2NbV3 octahedra. The corner-sharing octahedra are not tilted.
Li3NbV4O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Both Li(1)-O(1) bond lengths are 2.18 Å. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.19 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(2)-O(1) bond lengths are 2.25 Å. All Li(2)-O(2) bond lengths are 2.24 Å. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Nb(1)-O(1) bond lengths are 2.05 Å. All Nb(1)-O(2) bond lengths are 2.10 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both V(1)-O(3) bond lengths are 2.15 Å. All V(1)-O(2) bond lengths are 2.17 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Both V(2)-O(1) bond lengths are 2.15 Å. Both V(2)-O(2) bond lengths are 2.16 Å. Both V(2)-O(3) bond lengths are 2.14 Å. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both V(3)-O(3) bond lengths are 2.15 Å. All V(3)-O(2) bond lengths are 2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Nb(1), and two equivalent V(2) atoms to form OLi3NbV2 octahedra that share corners with six equivalent O(1)Li3NbV2 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2NbV3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Nb(1), one V(1), one V(2), and one V(3) atom to form OLi2NbV3 octahedra that share corners with six equivalent O(2)Li2NbV3 octahedra, edges with four equivalent O(2)Li2NbV3 octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3NbV2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(3), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3NbV2 octahedra, and edges with eight equivalent O(2)Li2NbV3 octahedra. The corner-sharing octahedra are not tilted.