Materials Data on LiVN2 by Materials Project

Abstract

LiVN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent VN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.17 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with four equivalent VN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.82 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form corner-sharing NLi2V2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form distorted corner-sharing NLi2V2 tetrahedra.