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DOE OSTI · 1729970

Materials Data on CaBO3 by Materials Project

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Abstract

CaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one B atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom.

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36 MATERIALS SCIENCEB-Ca-OCaBO3crystal structure

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2020-04-29. Materials Data on CaBO3 by Materials Project. https://doi.org/10.17188/1729970

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