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Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

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Abstract

We investigate the variable temperature (100–450 K) and high-pressure (p = ambient − 0.74 GPa) crystal chemistry of the black perovskite formamidinium lead iodide, [(NH2)2CH]PbI3, using single crystal X-ray diffraction. In both cases we find a phase transition to a tetragonal phase. Our experimental results are combined with first principles calculations, providing information about the electronic properties of [(NH2)2CH]PbI3 as well as the most probable orientation of the [(NH2)2CH]+ cations.

Graphical abstract: Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

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Publication details

The article was received on 08 Feb 2017, accepted on 11 Jun 2017 and first published on 14 Jun 2017


Article type: Communication
DOI: 10.1039/C7CC00995J
Citation: Chem. Commun., 2017, Advance Article
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    Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

    S. Sun, Z. Deng, Y. Wu, F. Wei, F. Halis Isikgor, F. Brivio, M. W. Gaultois, J. Ouyang, P. D. Bristowe, A. K. Cheetham and G. Kieslich, Chem. Commun., 2017, Advance Article , DOI: 10.1039/C7CC00995J

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