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DOE OSTI · 1699628

Materials Data on BaCO4 by Materials Project

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Abstract

BaCOO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. C is bonded in a tetrahedral geometry to four O atoms. All C–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.

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36 MATERIALS SCIENCEBa-C-OBaCO4crystal structure

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2020-05-02. Materials Data on BaCO4 by Materials Project. https://doi.org/10.17188/1699628

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