Materials Data on B5H9 by Materials Project

Abstract

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. The H–B bond length is 1.19 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom.