Interaction between cation orientation, octahedra tilting and hydrogen bonding in methylammonium lead triiodide. Issue 9 (2nd August 2016)

• Record Type: Journal Article
• Authors: Franz, Alexandra; Többens, Daniel M.; Schorr, Susan
• Is Part Of: Crystal research and technology. Volume 51:Issue 9(2016)
• Page Start: 534
• Page End: 540
• Publication Date: 2016-08-02
• Subjects: MAPbI3 -- neutron -- synchrotron -- rigid body -- structure; Crystallography -- Periodicals; 548
• DOI: 10.1002/crat.201600177
• Languages: English
• ISSNs: 0232-1300

Abstract

Abstract : As a result of a combined neutron and X‐ray diffraction study of the room temperature phase of methylammonium lead triiodide it can be shown how the strong hydrogen bonding interaction in the pseudocubic PbI6 ‐cage influences position, orientation and conformation of the methyl ammonium molecule. Furthermore a precise structure description is presented. Abstract : 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.