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Cubic Perovskite Structure of Black Formamidinium Lead Iodide, ?-[HC(NH)]PbI, at 298 K.


ABSTRACT: The structure of black formamidinium lead halide, ?-[HC(NH)]PbI, at 298 K has been refined from high resolution neutron powder diffraction data and found to adopt a cubic perovskite unit cell, = 6.3620(8) Å. The trigonal planar [HC(NH)] cations lie in the central mirror plane of the unit cell with the formamidinium cations disordered over 12 possible sites arranged so that the C–H bond is directed into a cube face, whereas the ?NH groups hydrogen bond (NH···I = 2.75–3.00 Å) with the iodide atoms of the [PbI] framework. High atomic displacement parameters for the formamidinium cation are consistent with rapid molecular rotations at room temperature as evidenced in molecular dynamic simulations.

SUBMITTER: Weller MT 

PROVIDER: S-EPMC4603719 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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