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DOE OSTI · 1273967

Materials Data on CsPbBr3 by Materials Project

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Abstract

CsPbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.74–4.23 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. All Pb–Br bond lengths are 3.03 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

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36 MATERIALS SCIENCEBr-Cs-Pbcrystal structureCsPbBr3

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2017-05-10. Materials Data on CsPbBr3 by Materials Project. https://doi.org/10.17188/1273967

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