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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAlH5 by Materials Project

BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2AlH7 by Materials Project

Ba2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.80 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗