Materials Data on Li(H3N)4 by Materials Project

Abstract

Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom.