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DOE OSTI · 1694614

Materials Data on KCaBr3 by Materials Project

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Abstract

KCaBr3 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 Br1- atoms. There are a spread of K–Br bond distances ranging from 3.33–3.90 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.91 Å) and four longer (2.92 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrK2Ca2 tetrahedra.

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36 MATERIALS SCIENCEBr-Ca-Kcrystal structureKCaBr3

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2020-05-02. Materials Data on KCaBr3 by Materials Project. https://doi.org/10.17188/1694614

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