Materials Data on BaReH9 by Materials Project

Abstract

BaReH9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.74–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.76–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to fifteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.70–3.09 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.67 Å) and six longer (1.72 Å) Re–H bond length. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.69–1.72 Å. In the third Re3+ site, 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 nine inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two 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 Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the seventh H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the eighth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to one Ba2+ and one Re3+ atom. In the ninth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to one Ba2+ and one Re3+ atom.