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DOE OSTI · 1312135

Materials Data on CaBiO3 by Materials Project

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Abstract

CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent BiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.36 Å) and three longer (2.48 Å) Ca–O bond lengths. Bi is bonded to six equivalent O atoms to form distorted BiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.26 Å) and three longer (2.29 Å) Bi–O bond lengths. O is bonded to two equivalent Ca and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids.

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36 MATERIALS SCIENCEBi-Ca-OCaBiO3crystal structure

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2020-07-23. Materials Data on CaBiO3 by Materials Project. https://doi.org/10.17188/1312135

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