Materials Data on BaAlH5 by Materials Project

Abstract

BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.