Lee, J.-HBristowe, N.CBristowe, P.DCheetham, A.KMATERIALS SCIENCE AND ENGINEERING2020-10-232020-10-232015Lee, J.-H, Bristowe, N.C, Bristowe, P.D, Cheetham, A.K (2015). Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3. Chemical Communications 51 (29) : 6434-6437. ScholarBank@NUS Repository. https://doi.org/10.1039/c5cc00979k1359-7345https://scholarbank.nus.edu.sg/handle/10635/179664First 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.Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/hydrogenmethylammoniumperovskiteArticlecrystal structuredynamicshydrogen bondneutron diffractiontiltingArticle