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DOE OSTI · 1298740

Materials Data on Ba4ZrO6 by Materials Project

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Abstract

Ba4ZrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.17 Å. O2- is bonded to five Ba2+ and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

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36 MATERIALS SCIENCEBa-O-ZrBa4ZrO6crystal structure

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2020-05-02. Materials Data on Ba4ZrO6 by Materials Project. https://doi.org/10.17188/1298740

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