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DOE OSTI · 1278091

Materials Data on Ba5Pb3 by Materials Project

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Abstract

Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Pb atoms to form a mixture of distorted face, edge, and corner-sharing BaPb5 trigonal bipyramids. There are a spread of Ba–Pb bond distances ranging from 3.65–3.88 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Pb atoms. All Ba–Pb bond lengths are 3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Ba and one Pb atom. The Pb–Pb bond length is 3.11 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Ba atoms.

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36 MATERIALS SCIENCEBa-PbBa5Pb3crystal structure

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2020-07-24. Materials Data on Ba5Pb3 by Materials Project. https://doi.org/10.17188/1278091

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