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DOE OSTI · 1728756

Materials Data on KCaCl3 by Materials Project

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Abstract

KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.

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36 MATERIALS SCIENCECa-Cl-Kcrystal structureKCaCl3

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2020-05-09. Materials Data on KCaCl3 by Materials Project. https://doi.org/10.17188/1728756

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