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DOE OSTI · 1715462

Materials Data on KAlH3 by Materials Project

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Abstract

KAlH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent H atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent AlH6 octahedra. All K–H bond lengths are 2.82 Å. Al is bonded to six equivalent H atoms to form AlH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.99 Å. H is bonded to four equivalent K and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing HK4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEAl-H-Kcrystal structureKAlH3

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2020-05-03. Materials Data on KAlH3 by Materials Project. https://doi.org/10.17188/1715462

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