DOE OSTI2020
KBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.57–2.76 Å. B3- is bonded in a distorted water-like geometry to two H+0.50+ atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.50+ atom. The H–H bond length is 0.75 Å. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to four equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3- atom.