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Issue 29, 2015
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Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

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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

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Publication details

The article was received on 02 Feb 2015, accepted on 05 Mar 2015 and first published on 05 Mar 2015


Article type: Communication
DOI: 10.1039/C5CC00979K
Citation: Chem. Commun., 2015,51, 6434-6437
  • Open access: Creative Commons BY license
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    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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