title: Multinuclear NMR as a tool for studying local order and dynamics in CH3NH3PbX3(X = Cl, Br, I) hybrid perovskites.
abstract: We report on207Pb,79Br,14N,1H,13C and2H NMR experiments for studying the local order and dynamics in hybrid perovskite lattices.207Pb NMR experiments conducted at room temperature on a series of MAPbX3compounds (MA = CH3NH3+; X = Cl, Br and I) showed that the isotropic207Pb NMR shift is strongly dependent on the nature of the halogen ions. Therefore207Pb NMR appears to be a very promising tool for the characterisation of local order in mixed halogen hybrid perovskites.207Pb NMR on MAPbBr2I served as a proof of concept. Proton,13C and14N NMR experiments confirmed the results previously reported in the literature. Low temperature deuterium NMR measurements, down to 25 K, were carried out to investigate the structural phase transitions of MAPbBr3. Spectral lineshapes allow following the successive phase transitions of MAPbBr3. Finally, quadrupolar NMR lineshapes recorded in the orthorhombic phase were compared with simulated spectra, using DFT calculated electric field gradients (EFG). Computed data do not take into account any temperature effect. Thus, the discrepancy between the calculated and experimental EFG evidences the fact that MA cations are still subject to significant dynamics, even at 25 K.
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Ecole Nationale Supérieure de Chimie de Rennes - Université de Rennes 1, 35042 Rennes, France. laurent.le-polles@ensc-rennes.fr claudine.katan@univ-rennes1.fr.
authors.forename: Claire
authors.initials: C
authors.lastname: Roiland
authors.affiliation: Laboratoire Aimé Cotton, UMR 9188 CNRS - Ecole Normale Supérieure de Cachan - Université Paris-Sud, 91405 Orsay, France.
authors.forename: Gaelle
authors.initials: G
authors.lastname: Trippé-Allard
authors.affiliation: Laboratoire Aimé Cotton, UMR 9188 CNRS - Ecole Normale Supérieure de Cachan - Université Paris-Sud, 91405 Orsay, France.
authors.forename: Khaoula
authors.initials: K
authors.lastname: Jemli
authors.affiliation: Institut Charles Gerhardt UMR 5253, CNRS-ENSCM-UM1-UM2, 8 rue de l'Ecole Normale, 34296 Montpellier Cedex 5, France.
authors.forename: Bruno
authors.initials: B
authors.lastname: Alonso
authors.affiliation: Institut de Physique de Rennes, UMR 6251 CNRS - Université de Rennes 1, 35042 Rennes, France.
authors.forename: Jean-Claude
authors.initials: JC
authors.lastname: Ameline
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Ecole Nationale Supérieure de Chimie de Rennes - Université de Rennes 1, 35042 Rennes, France. laurent.le-polles@ensc-rennes.fr claudine.katan@univ-rennes1.fr.
authors.forename: Régis
authors.initials: R
authors.lastname: Gautier
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Ecole Nationale Supérieure de Chimie de Rennes - Université de Rennes 1, 35042 Rennes, France. laurent.le-polles@ensc-rennes.fr claudine.katan@univ-rennes1.fr.
authors.forename: Thierry
authors.initials: T
authors.lastname: Bataille
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Ecole Nationale Supérieure de Chimie de Rennes - Université de Rennes 1, 35042 Rennes, France. laurent.le-polles@ensc-rennes.fr claudine.katan@univ-rennes1.fr.
authors.forename: Laurent
authors.initials: L
authors.lastname: Le Pollès
authors.affiliation: Laboratoire Aimé Cotton, UMR 9188 CNRS - Ecole Normale Supérieure de Cachan - Université Paris-Sud, 91405 Orsay, France.
authors.forename: Emmanuelle
authors.initials: E
authors.lastname: Deleporte
authors.affiliation: Fonctions Optiques pour les Technologies de l'Information, UMR 6082 CNRS - INSA de Rennes, 35708 Rennes, France. jacky.even@insa-rennes.fr.
authors.forename: Jacky
authors.identifier: http://orcid.org/0000-0002-4607-3390
authors.initials: J
authors.lastname: Even
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS - Ecole Nationale Supérieure de Chimie de Rennes - Université de Rennes 1, 35042 Rennes, France. laurent.le-polles@ensc-rennes.fr claudine.katan@univ-rennes1.fr.
authors.forename: Claudine
authors.identifier: http://orcid.org/0000-0002-2017-5823
authors.initials: C
authors.lastname: Katan