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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNa2AlH6 by Materials Project

KNa2AlH6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KNa2AlH6 sheet oriented in the (-1, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of K–H bond distances ranging from 2.58–2.88 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three H1- atoms. There are a spread of Na–H bond distances ranging from 2.15–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three H1- atoms. There are a spread of Na–H bond distances ranging from 2.14–2.32 Å. Al3+ is bonded in a water-like geometry to two H1- atoms. Both Al–H bond lengths are 1.68 Å. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted water-like geometry to one K1+ and one H1- atom. The H–H bond length is 0.76 Å. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one H1- atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to three Na1+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to one K1+ and two Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2AlH6 by Materials Project

KNa2AlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of K–H bond distances ranging from 2.59–3.03 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.38–2.71 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–H bond distances ranging from 2.15–2.42 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Al–H bond distances ranging from 1.74–1.81 Å. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent K1+, one Na1+, and one Al3+ atom. In the second H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗