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

Abstract

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.