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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 trigonal R32 space group. The structure is three-dimensional. 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 2.82–3.05 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 (1.70 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaReH9 by Materials Project

BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.68–3.04 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 1.68–1.72 Å. 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 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 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 distorted trigonal planar 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaReH9 by Materials Project

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.

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↗