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DOE OSTI · 1274286

Materials Data on CaAlSiH by Materials Project

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Abstract

CaAlSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ca–Si bond lengths are 3.14 Å. All Ca–H bond lengths are 2.42 Å. Al3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Al–Si bond lengths are 2.45 Å. The Al–H bond length is 1.75 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Al3+ atoms. H1- is bonded to three equivalent Ca2+ and one Al3+ atom to form distorted corner-sharing HCa3Al trigonal pyramids.

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36 MATERIALS SCIENCEAl-Ca-H-SiCaAlSiHcrystal structure

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2020-07-14. Materials Data on CaAlSiH by Materials Project. https://doi.org/10.17188/1274286

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