Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, (19)F and (139)La solid state NMR and DFT calculations of the NMR parameters.
Dalton Trans
; 44(47): 20675-84, 2015 Dec 21.
Article
en En
| MEDLINE
| ID: mdl-26565802
ABSTRACT
The structures of the ß- 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.
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Dalton Trans
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QUIMICA
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2015
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Article