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Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

last modified Sep 14, 2018 10:54 AM

Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

Zeyu Deng, Gregor Kieslich, Paul D. Bristowe, Anthony K. Cheetham and Shijing Sun

14th September 2018

Abstract

We describe a single crystal X-ray diffraction study and computational analysis of three guanidinium (Gua) based low-dimensional iodoplumbateswith one edge-sharing and two corner-sharing octahedral connectivities, respectively. (Gua)3PbI5, which is reported for the first time, has a 1D corner-sharing octahedral chain structure. GuaPbIadopts a 1D edge-sharing octahedral chain structure in preference to structures that are either 3D and corner-sharing (i.e. perovskite) or 1D and face-sharing. (Gua)2PbIexhibits 2D corner-sharing octahedral connectivity in agreement with previous work. Density functional theory calculations are used to gain insight into the relative stabilities of the three polymorphs of GuaPbIand to assess how the connectivity and dimensionality of the octahedral framework influences the electronic structure of each of the hybrid perovskites studied.