Materials Data on BaReH7 by Materials Project

Abstract

BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to ten H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.67–2.89 Å. Re3+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.67–2.13 Å. There are five inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the fifth H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.