title: 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.
authors.affiliation: Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS, UK. akc30@cam.ac.uk pdb1000@cam.ac.uk.
authors.forename: Jung-Hoon
authors.initials: JH
authors.lastname: Lee
authors.forename: Nicholas C
authors.initials: NC
authors.lastname: Bristowe
authors.forename: Paul D
authors.initials: PD
authors.lastname: Bristowe
authors.forename: Anthony K
authors.initials: AK
authors.lastname: Cheetham