Materials Data on LiB(H3N)4 by Materials Project

Abstract

Li(NH2)4BH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four Li(NH2)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In each Li(NH2)4 cluster, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom.