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DOE OSTI · 1199510

Materials Data on Cs4PbBr6 by Materials Project

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Abstract

Cs4PbBr6 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 Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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36 MATERIALS SCIENCEBr-Cs-Pbcrystal structureCs4PbBr6

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2020-07-22. Materials Data on Cs4PbBr6 by Materials Project. https://doi.org/10.17188/1199510

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