Materials Data on Li7VN4 by Materials Project

Abstract

Li7VN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.19 Å. In the second 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 LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted 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 (2.11 Å) and two longer (2.15 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.07 Å) and three longer (2.23 Å) Li–N bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, 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 1.85 Å. In the second V5+ site, V5+ is bonded to four equivalent N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All V–N bond lengths are 1.84 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.