Materials Data on LiH2N by Materials Project

Abstract

LiNH2 crystallizes in the tetragonal I-4 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 corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.25 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.06 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.