Dabachi Jamal, Body Monique, Dittmer Jens, Fayon Franck, Legein Christophe
LUNAM Université, Université du Maine, CNRS UMR 6283, Institut des Molécules et des Matériaux du Mans (IMMM), Avenue Olivier Messiaen, F-72085 Le Mans Cedex 9, France.
Dalton Trans. 2015 Dec 21;44(47):20675-84. doi: 10.1039/c5dt04028k. Epub 2015 Nov 13.
The structures of the β- and t-LaOF phases have been refined from XRPD patterns. For both phases, (19)F and (139)La solid-state NMR spectra recorded at high magnetic fields show the presence of a single F and a single La local environment, indicating a full anionic ordering in these oxyfluoride compounds. DFT calculations of the (19)F and (139)La chemical shielding tensors and of the (139)La EFG tensor have been performed for the proposed structural models. The observed good agreement between experimental and calculated NMR parameters for both phases highlights the accuracy of the structural data.
β-LaOF和t-LaOF相的结构已通过X射线粉末衍射（XRPD）图谱进行了精修。对于这两个相，在高磁场下记录的（19）F和（139）La固态核磁共振（NMR）谱表明存在单一的F和单一的La局部环境，这表明在这些氟氧化物化合物中存在完全的阴离子有序排列。已针对所提出的结构模型进行了（19）F和（139）La化学屏蔽张量以及（139）La电场梯度（EFG）张量的密度泛函理论（DFT）计算。两个相的实验和计算NMR参数之间观察到的良好一致性突出了结构数据的准确性。
