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In spite of the key role of hydrogen bonding in the structural stabilizationof the prototypic hybrid halide perovskite, CH3NH3PbI3 (MAPbI3), littleprogress has been made in our in-depth understanding of the hydrogen-bondinginteraction between the MA+-ion and the iodide ions in the PbI6-octahedronnetwork. Herein, we show that there exist two distinct types of thehydrogen-bonding interaction, naming a- and b-modes, in the tetragonal MAPbI3on the basis of symmetry argument and density-functional theory calculations.The computed Kohn-Sham (K-S) energy difference between these two interactionmodes is 45.14 meV per MA-site with the a-interaction mode being responsiblefor the stable hydrogen-bonding network. We have further estimated theindividual bonding strength for the ten relevant hydrogen bonds having a bondcritical point. The net difference in the total hydrogen-bonding energiesbetween these two interaction modes is 43.87 meV per MA-site, which nearlycoincides with the K-S energy difference of 45.14 meV.

Two Distinct Modes of Hydrogen-Bonding Interaction in the Prototypic Hybrid Halide Perovskite, Tetragonal CH3NH3PbI3