Materials Data on Ba2H4Pd by Materials Project

Abstract

Ba2PdH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven H atoms. There are a spread of Ba–H bond distances ranging from 2.92–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Ba–H bond distances ranging from 2.78–2.97 Å. Pd is bonded in a tetrahedral geometry to four H atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Pd–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H is bonded to four Ba and one Pd atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H is bonded in a 5-coordinate geometry to four Ba and one Pd atom.