DOI: 10.17188/1747860
title: Materials Data on AlB3(H5N)6 by Materials Project

description: (BH4)3Al(NH3)6 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight Al(NH3)6 clusters and twenty-four BH4 clusters. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Al–N bond distances ranging from 2.05–2.07 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom.