A Sc-45-NMR and DFT calculation study of crystalline scandium compounds

A series of scandium compounds, namely ScPO4, ScOF, Li3Sc(BO3)(2), and CaSc2O4, were prepared according to procedures described in the literature, and then characterised by powder X-ray diffraction and solid-state 45Sc-NMR spectroscopy. By computer fitting, the quadrupolar interaction parameters chi and eta, as well as the isotropic chemical shifts delta(iso) were extracted from the NMR spectra. For comparison and site assignment of Sc-45, density functional theory (DFT) calculations of the EFG tensor were carried out with the CASTEPcode. For the compounds with a well-defined formal coordination number (CN), a convincing linear correlation between CN and isotropic chemical shift could be established. (C) 2015 Elsevier Masson SAS. All rights reserved.