Materials Data on BaReH9 by Materials Project

Abstract

BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.11 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.72 Å) Re–H bond length. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.