Issue 29, 2015

Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

Abstract

First principles calculations on the hybrid perovskite CH3NH3PbI3 predict strong hydrogen-bonding which influences the structure and dynamics of the methylammonium cation and reveal its interaction with the tilting of the PbI6 octahedra. The calculated atomic coordinates are in excellent agreement with neutron diffraction results.

Graphical abstract: Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

Article information

Article type
Communication
Submitted
02 feb. 2015
Accepted
05 mar. 2015
First published
05 mar. 2015
This article is Open Access
Creative Commons BY license

Chem. Commun., 2015,51, 6434-6437

Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

J. Lee, N. C. Bristowe, P. D. Bristowe and A. K. Cheetham, Chem. Commun., 2015, 51, 6434 DOI: 10.1039/C5CC00979K

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