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

슈퍼관리자 2021-05-21

Authors :

Jung-Hoon Lee, Nicholas C. Bristowe, Paul D. Bristowe, and Anthony K. Cheetham
Journal :

Chem. Commun.
Vol :

51
Page :

6434
Year :

2015

Abstract

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.