Materials Data on B8H10N by Materials Project

Abstract

(BH)3B5NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B5NH7 clusters. In each B5NH7 cluster, there are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.70 Å) B–H bond length. In the third B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.76 Å) B–H bond length. In the fourth B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.18 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted water-like geometry to two H+0.80+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. N2- is bonded in a 1-coordinate geometry to four B+0.75- and one H+0.80+ atom. The N–H bond length is 1.02 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 N2- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to three B+0.75- atoms.