• Franz, A.; Toebbens, D.M.; Schorr, S.: Interaction between cation orientation, octahedra tilting and hydrogen bonding in methylammonium lead triiodide. Crystal Research and Technology 51 (2016), p. 534-540


A combined powder diffraction analysis using both synchrotron X-ray and neutron diffraction data was used to determine the structure of methylammoni-um 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 hydro-gen atoms in the structure, using physically signifi-cant bond geometry parameters. In contrast to pre-viously available structure models, this allows a meaningful analysis of the pattern of hydrogen bonds and the related distortions of the structure.