Materials Data on AlH6N2Cl3 by Materials Project

Abstract

AlCl4AlH12(N2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four AlH12(N2Cl)2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.15 Å) and three longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each AlH12(N2Cl)2 cluster, Al3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Al–N bond lengths. Both Al–Cl bond lengths are 2.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are six 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. Cl1- is bonded in a single-bond geometry to one Al3+ atom.