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DOE OSTI · 1655935

Materials Data on H6PbCBr3N by Materials Project

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Abstract

CH3NH3PbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbBr3 framework. In the PbBr3 framework, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Pb–Br bond distances ranging from 3.07–3.12 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.

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36 MATERIALS SCIENCEBr-C-H-N-Pbcrystal structureH6PbCBr3N

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2019-09-05. Materials Data on H6PbCBr3N by Materials Project. https://doi.org/10.17188/1655935

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DOE OSTI2026

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