Materials Data on BH12N4F3 by Materials Project

Abstract

BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.