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Article Dans Une Revue Journal of Alloys and Compounds Année : 2019

Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination

Résumé

A combination of high field solid-state MAS NMR spectroscopy, X-ray diffraction, and firstprinciples calculations is used to elucidate the crystalline structure of CsSc3F10. At room temperature, this phase was found to crystallize in the Pmma (n°51) space group with a = 8.0837(1) Å, b = 7.5764(1) Å, and c = 6.8127(1) Å. The remarkable feature of CsSc3F10 is an unusual high cesium coordination number of 18. 45 Sc-19 F D-HMQC NMR method has been employed to investigate the connectivity of scandium with fluorine atoms. NMR parameters were determined using first principle DFT calculations and compared with experimentally obtained data.

Domaines

Matériaux
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Dates et versions

hal-02108597 , version 1 (26-11-2020)

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Aydar Rakhmatullin, Mathieu Allix, Ilya Polovov, Dmitry Maltsev, Andrey Chukin, et al.. Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination. Journal of Alloys and Compounds, 2019, 787, pp.1349-1355. ⟨10.1016/j.jallcom.2019.01.355⟩. ⟨hal-02108597⟩
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