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

Lee, Jung-Hoon, Bristowe, Nicholas C., Bristowe, Paul D., Cheetham, Anthony K. (2015) Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3. Chemical Communications, 51 (29). pp. 6434-6437. ISSN 1359-7345. (doi:10.1039/C5CC00979K) (KAR id:60255)

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Official URL: http://dx.doi.org/10.1039/C5CC00979K

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.

Item Type:	Article
DOI/Identification number:	10.1039/C5CC00979K
Subjects:	Q Science > QC Physics > QC173.45 Condensed Matter Q Science > QC Physics > QC176 Solid state physics Q Science > QD Chemistry > QD478 Solid State Chemistry Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Divisions:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	Nicholas Bristowe
Date Deposited:	21 Feb 2017 16:06 UTC
Last Modified:	16 Feb 2021 13:43 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/60255 (The current URI for this page, for reference purposes)

University of Kent Author Information

Bristowe, Nicholas C..

Creator's ORCID:	https://orcid.org/0000-0003-1286-8440
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