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DOE OSTI · 1656079

Materials Data on KCaH3 by Materials Project

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Abstract

KCaH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to four H1- atoms. There are a spread of K–H bond distances ranging from 2.83–2.99 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Ca–H bond lengths are 2.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-H-Kcrystal structureKCaH3

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2020-05-02. Materials Data on KCaH3 by Materials Project. https://doi.org/10.17188/1656079

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