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DOE OSTI · 1283735

Materials Data on Ca5MnPb3 by Materials Project

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Abstract

Ca5MnPb3 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 in a 7-coordinate geometry to two equivalent Mn and five equivalent Pb atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Pb bond distances ranging from 3.17–3.53 Å. In the second Ca site, Ca is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–Pb bond lengths are 3.50 Å. Mn is bonded to six equivalent Ca atoms to form distorted face-sharing MnCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

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36 MATERIALS SCIENCECa-Mn-PbCa5MnPb3crystal structure

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2020-05-03. Materials Data on Ca5MnPb3 by Materials Project. https://doi.org/10.17188/1283735

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