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

Aydar Rakhmatullin; Mathieu Allix; Ilya B. Polovov; Dmitry S. Maltsev; А. В. Чукин; Rinat Bakirov; Catherine Bessada

doi:10.1016/j.jallcom.2019.01.355

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

Journal of Alloys and Compounds 787: 1349-1355

Article 2019 English

Abstract

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A combination of high field solid-state MAS NMR spectroscopy, X-ray diffraction, and first-principles 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. 45Sc -19F 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.

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

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