Materials Data on Li7VN4 by Materials Project

Abstract

Li7VN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.37 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent VN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. V5+ is bonded to four equivalent N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All V–N bond lengths are 1.84 Å. N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom.