Physical Chemistry

Paramagnetic 14N MAS NMR without Paramagnetic Shifts: Remarkable Lattice of LaTiO2N and CeTiO2N Oxynitride Perovskites

Aleksander Jaworski Stockholm University

Abstract

14N magic-angle spinning (MAS) NMR spectra of diamagnetic LaTiO2N perovskite oxynitride and its paramag-
netic counterpart CeTiO2N are presented. The latter, to the
best of our knowledge, constitutes the first high-resolution 14N MAS NMR spectrum collected from paramagnetic solid material. Induced paramagnetic 14N NMR shift due to unpaired 4f -electrons in CeTiO2N is non-existent, which is remarkable given the severe paramagnetic effects on surface proton species revealed by 1H NMR, and direct Ce−N contacts in the structure. Ab initio molecular orbital calculations predict substantial Ce→14N contact shift interaction under these circumstances, therefore, cannot explain the unprecedented 14N NMR spectrum of CeTiO2N.

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