Combined Approach for the Structural Characterization
of Alkali Fluoroscandates: Solid-State NMR, Powder X‑ray Diffraction,
and Density Functional Theory Calculations
Posted on 2018-01-22 - 19:59
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 K5Sc3F14 was fully determined from Rietveld refinement performed
on powder X-ray diffraction data. Moreover, the local structures of
NaScF4, Li3ScF6, KSc2F7, and Na3ScF6 compounds were studied
in detail from solid-state 19F and 45Sc NMR
experiments. The 45Sc chemical shift ranges for six- and
seven-coordinated scandium environments were defined. The 19F chemical shift ranges for bridging and terminal fluorine atoms
were also determined. First-principles calculations of the 19F and 45Sc 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 45Sc NMR spectroscopy.
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Rakhmatullin, Aydar; Polovov, Ilya B.; Maltsev, Dmitry; Allix, Mathieu; Volkovich, Vladimir; Chukin, Andrey V.; et al. (2018). Combined Approach for the Structural Characterization
of Alkali Fluoroscandates: Solid-State NMR, Powder X‑ray Diffraction,
and Density Functional Theory Calculations. ACS Publications. Collection. https://doi.org/10.1021/acs.inorgchem.7b02617
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AUTHORS (8)
AR
Aydar Rakhmatullin
IP
Ilya B. Polovov
DM
Dmitry Maltsev
MA
Mathieu Allix
VV
Vladimir Volkovich
AC
Andrey V. Chukin
MB
Miroslav Boča
CB
Catherine Bessada
KEYWORDS
Density Functional Theory Calculations45 Sc chemical shift rangesplane-wave basis setsterminal fluorine atomspowder X-ray diffractionNa 3 ScF 6 compoundsLi 3 ScF 645 Sc NMR spectroscopyCASTEPK 5 Sc 3 F 14powder X-ray diffraction dataseven-coordinated scandium environments19 FKSc 2 F 719 F chemical shift ranges45 Sc NMR parameters45 Sc NMR experiments