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DOE OSTI · 1284398

Materials Data on Ca5FePb3 by Materials Project

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Abstract

Ca5FePb3 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 Fe and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CaFe2Pb5 pentagonal bipyramids. Both Ca–Fe bond lengths are 3.10 Å. There are a spread of Ca–Pb bond distances ranging from 3.28–3.52 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 3.43 Å. Fe is bonded to six equivalent Ca atoms to form face-sharing FeCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

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36 MATERIALS SCIENCECa-Fe-PbCa5FePb3crystal structure

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2020-07-15. Materials Data on Ca5FePb3 by Materials Project. https://doi.org/10.17188/1284398

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DOE OSTI2026

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