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DOE OSTI · 1729183

Materials Data on Ba3Ce2O6 by Materials Project

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Abstract

Ba3Ce2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CeO6 pentagonal pyramids. All Ce–O bond lengths are 2.43 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent O2- atoms to form face-sharing CeO6 octahedra. All Ce–O bond lengths are 2.33 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Ce3+ atoms.

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36 MATERIALS SCIENCEBa-Ce-OBa3Ce2O6crystal structure

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2019-01-11. Materials Data on Ba3Ce2O6 by Materials Project. https://doi.org/10.17188/1729183

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