Materials Data on AlH15Br3N5 by Materials Project

Abstract

AlH7Br3NH3N2H(NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia molecules, four diazene molecules, and four AlH7Br3 clusters. In each AlH7Br3 cluster, Al3+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one Br1- atom. Both Al–H bond lengths are 1.81 Å. The Al–Br bond length is 2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. The H–H bond length is 0.89 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Both H–H bond lengths are 0.92 Å. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.