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DOE OSTI · 1672362

Materials Data on BaRuO5 by Materials Project

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Abstract

BaRuO5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent RuO5 trigonal bipyramids. There are six shorter (2.79 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a distorted q6 geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. Ru is bonded to five O atoms to form RuO5 trigonal bipyramids that share edges with two equivalent BaO12 cuboctahedra. There is three shorter (1.79 Å) and two longer (1.84 Å) Ru–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ru atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Ru atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Ru atom.

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36 MATERIALS SCIENCEBa-O-RuBaRuO5crystal structure

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2020-05-02. Materials Data on BaRuO5 by Materials Project. https://doi.org/10.17188/1672362

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