14 N magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of diamagnetic LaTiO 2 N perovskite oxynitride and its paramagnetic counterpart CeTiO 2 N are presented. The latter, to the best of our knowledge, constitutes the first high-resolution 14 N MAS NMR spectrum collected from a paramagnetic solid material. The unpaired 4 f -electrons in CeTiO 2 N do not induce a paramagnetic 14 N NMR shift. This is remarkable given the direct Ce−N contacts in the structure for which ab initio calculations predict substantial Ce→ 14 N contact shift interaction. The same effect is revealed with 14 N MAS NMR for SrWO 2 N (unpaired 5 d -electrons).

中文翻译：

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CeTiO2N氮氧化物钙钛矿：顺磁性14N MAS NMR，无顺磁性位移

给出了反磁性LaTiO 2 N钙钛矿氧氮化物及其顺磁性对应物CeTiO 2 N的14 N魔角旋转（MAS）核磁共振（NMR）光谱。就我们所知，后者构成了从顺磁性固体材料收集的第一个高分辨率14 N MAS NMR光谱。CeTiO 2 N中未配对的4 f-电子不会引起顺磁性14 N NMR位移。考虑到结构中的直接Ce-N接触，从头算计算可以预测出大量Ce→14 N接触位移相互作用，这是非常显着的。SrWO 2 N（未配对的5 d电子）的14 N MAS NMR揭示了相同的效果。