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Interaction between cation orientation, octahedra tilting and hydrogen bonding in methylammonium lead triiodide
Author(s) -
Franz Alexandra,
Többens Daniel M.,
Schorr Susan
Publication year - 2016
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201600177
Subject(s) - neutron diffraction , triiodide , octahedron , tetragonal crystal system , crystallography , hydrogen bond , crystal structure , chemistry , diffraction , molecule , hydrogen , chemical physics , materials science , optics , physics , organic chemistry , electrode , dye sensitized solar cell , electrolyte
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.