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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B5H9 by Materials Project

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two boranediylradical molecules and two BH2 clusters. In each BH2 cluster, 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 two 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 equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H5 by Materials Project

B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.

36 MATERIALS SCIENCE↗