Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3
Lee, J.-H Bristowe, N.C Bristowe, P.D Cheetham, A.K
Lee, J.-H
Bristowe, N.C
Bristowe, P.D
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Alternative Title
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. © The Royal Society of Chemistry 2015.
Keywords
hydrogen, methylammonium, perovskite, Article, crystal structure, dynamics, hydrogen bond, neutron diffraction, tilting
Source Title
Chemical Communications
Publisher
Royal Society of Chemistry
Series/Report No.
Collections
Rights
Attribution 4.0 International
Date
2015
DOI
10.1039/c5cc00979k
Type
Article