Materials Data on BeAlH5 by Materials Project

Abstract

BeAlH5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent AlH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Be–H bond distances ranging from 1.43–1.45 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with two equivalent BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Al–H bond distances ranging from 1.70–1.74 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.