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DOE OSTI · 1202767

Materials Data on KSiH3 by Materials Project

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Abstract

KSiH3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Si4- and nine H1+ atoms. The K–Si bond length is 3.62 Å. There are a spread of K–H bond distances ranging from 2.80–2.96 Å. Si4- is bonded in a 3-coordinate geometry to one K1+ and three H1+ atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) Si–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded to three equivalent K1+ and one Si4- atom to form a mixture of distorted edge and corner-sharing HK3Si tetrahedra. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4- atom.

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36 MATERIALS SCIENCEcrystal structureH-K-SiKSiH3

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2020-07-17. Materials Data on KSiH3 by Materials Project. https://doi.org/10.17188/1202767

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