Materials Data on NaLi3(H2N)4 by Materials Project

Abstract

Li3Na(NH2)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All Na–N bond lengths are 2.53 Å. All Na–H bond lengths are 2.55 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.10 Å) and two longer (2.22 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 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 one Na1+ and one N3- atom.