Spectroscopic studies of mixed hexa-hepta scandium fluorides

Turrell, S.; Toussaint, Magali; Turrell, George; Champarnaud, J.-C.; Cuveiller, G.

doi:10.1016/0022-2860(86)85219-x

Cited by 3 publications

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“…As expected, the differences between coordinates (Δ x , Δ y , Δ z ) were higher for the lighter elements (fluorine, lithium, sodium, and potassium) than for scandium atoms for which the atomic coordinates were determined with a higher accuracy from XRD measurements. The structures of Li 3 ScF 6 , NaScF 4 , Na 3 ScF 6 , and KSc 2 F 7 were determined from the single-crystal XRD refinement, ,,, and the atomic coordinates were very similar before and after geometry optimization with very small differences between the coordinates (<0.0072 Å) and only a slight effect on the Sc–F bond lengths (<0.015 Å). For K 5 Sc 3 F 14 , the structure of which has been determined from PXRD, the differences between coordinates were higher (up to 0.0131 Å) and the effect on the Sc–F bond lengths was more pronounced (<0.031 Å).…”

Section: Resultsmentioning

confidence: 99%

Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations

Rakhmatullin

Polovov²,

Maltsev³

et al. 2018

Inorg. Chem.

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The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of KScF was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF, LiScF, KScF, and NaScF compounds were studied in detail from solid-state F andSc NMR experiments. The Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. TheF chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the F andSc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state Sc NMR spectroscopy.

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