Materials Data on GaH15N5Cl3 by Materials Project

Abstract

GaN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four GaN5H15Cl clusters. In each GaN5H15Cl cluster, Ga3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ga–N bond distances ranging from 2.09–2.11 Å. The Ga–Cl bond length is 2.39 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ga3+ atom.