Interaction between cation orientation, octahedra tilting and hydrogen bonding in methylammonium lead triiodide

A combined powder diffraction analysis using both synchrotron X‐ray and neutron diffraction data was used to determine the structure of methylammonium lead triiodide crystallizing at room temperature in the tetragonal crystal system. The use of rigid body modelling for the methylammonium molecule results in a description of the positions of the hydrogen atoms in the structure, using physically significant bond geometry parameters. In contrast to previously available structure models, this allows a meaningful analysis of the pattern of hydrogen bonds and the related distortions of the structure.