Materials Data on YB3(H5N)6 by Materials Project

Abstract

Y(NH3)6(BH4)3 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of twelve BH4 clusters and four Y(NH3)6 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. There are two 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 each Y(NH3)6 cluster, Y3+ is bonded in an octahedral geometry to six N3- atoms. All Y–N bond lengths are 2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. There is two shorter (1.03 Å) and one 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 Y3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are six 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.