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DOE OSTI · 1736687

Materials Data on RbCaBr3 by Materials Project

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Abstract

RbCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.92 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–Br bond distances ranging from 2.91–2.93 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrRb2Ca2 tetrahedra.

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36 MATERIALS SCIENCEBr-Ca-Rbcrystal structureRbCaBr3

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2020-05-09. Materials Data on RbCaBr3 by Materials Project. https://doi.org/10.17188/1736687

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