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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.
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.
Supplementary materials
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