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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaReH9 by Materials Project

BaReH9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are six shorter (2.78 Å) and twelve longer (2.91 Å) Ba–H bond lengths. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first 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 second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaReH9 by Materials Project

BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.14 Å. 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 1.67–1.71 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 two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted trigonal planar 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 one Ba2+ and one Re3+ atom. In the fifth 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 sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom.

36 MATERIALS SCIENCE↗