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DOE OSTI · 1743754

Materials Data on Cs4PbCl6 by Materials Project

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Abstract

Cs4PbCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.78 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pb–Cl bond lengths are 2.93 Å. Cl1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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36 MATERIALS SCIENCECl-Cs-Pbcrystal structureCs4PbCl6

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2020-05-09. Materials Data on Cs4PbCl6 by Materials Project. https://doi.org/10.17188/1743754

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