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

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.