Materials Data on BH7N2 by Materials Project

Abstract

N2H4BH3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight BNH5 clusters. In each BNH5 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three H+0.43+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a 3-coordinate geometry to one B3+ and two H+0.43+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom.