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DOE OSTI · 1745125

Materials Data on LaAlH6 by Materials Project

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Abstract

LaAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent LaH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.43 Å) and six longer (2.44 Å) La–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LaH12 cuboctahedra and faces with two equivalent LaH12 cuboctahedra. All Al–H bond lengths are 1.74 Å. H1- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-H-Lacrystal structureLaAlH6

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2020-05-02. Materials Data on LaAlH6 by Materials Project. https://doi.org/10.17188/1745125

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