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DOE OSTI · 1205810

Materials Data on BaSO4 by Materials Project

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Abstract

BaSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.

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36 MATERIALS SCIENCEBa-O-SBaSO4crystal structure

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2020-07-16. Materials Data on BaSO4 by Materials Project. https://doi.org/10.17188/1205810

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