Materials Data on BaReH9 by Materials Project

Abstract

BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to fourteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.55–3.01 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.69–1.75 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the second 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 third H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one H+0.56- atom. The H–H bond length is 0.78 Å. In the fourth H+0.56- site, H+0.56- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom.