Materials Data on YB3(H6N)4 by Materials Project

Abstract

YB2(NH5)4BH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four YB2(NH5)4 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are four inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In each YB2(NH5)4 cluster, Y3+ is bonded in a 10-coordinate geometry to four N3- and six H+0.75+ atoms. There are a spread of Y–N bond distances ranging from 2.45–2.61 Å. There are a spread of Y–H bond distances ranging from 2.29–2.70 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. 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 in a trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is two shorter (1.02 Å) and one 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 Y3+ and three H+0.75+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twenty inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the fifteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the seventeenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eighteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the nineteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.