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DOE OSTI · 1283727

Materials Data on Ca5CuPb3 by Materials Project

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Abstract

Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCu2Pb5 pentagonal bipyramids. Both Ca–Cu bond lengths are 2.98 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.68 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Cu is bonded to six equivalent Ca atoms to form face-sharing CuCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

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36 MATERIALS SCIENCECa-Cu-PbCa5CuPb3crystal structure

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2020-07-14. Materials Data on Ca5CuPb3 by Materials Project. https://doi.org/10.17188/1283727

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