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DOE OSTI · 1320747

Materials Data on CaBiO3 by Materials Project

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Abstract

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two equivalent Bi atoms.

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36 MATERIALS SCIENCEBi-Ca-OCaBiO3crystal structure

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2020-05-02. Materials Data on CaBiO3 by Materials Project. https://doi.org/10.17188/1320747

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