Materials Data on Li3H3N2 by Materials Project

Abstract

Li3N2H3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- atom. The Li–N bond length is 1.95 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to three N3- and four H1+ atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Li–N bond lengths. There are two shorter (2.09 Å) and two longer (2.16 Å) Li–H bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to three Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.