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DOE OSTI · 1202038

Materials Data on KMgCl3 by Materials Project

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Abstract

KMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.49 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. All Mg–Cl bond lengths are 2.53 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Mg2+ atoms.

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36 MATERIALS SCIENCECl-K-Mgcrystal structureKMgCl3

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2020-07-14. Materials Data on KMgCl3 by Materials Project. https://doi.org/10.17188/1202038

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