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.