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DOE OSTI · 1689159

Materials Data on PrAlH6 by Materials Project

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Abstract

PrAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent H1- atoms to form PrH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent PrH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.41 Å) and six longer (2.42 Å) Pr–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent PrH12 cuboctahedra and faces with two equivalent PrH12 cuboctahedra. All Al–H bond lengths are 1.73 Å. H1- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-H-Prcrystal structurePrAlH6

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2020-05-02. Materials Data on PrAlH6 by Materials Project. https://doi.org/10.17188/1689159

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