PUBLICATION: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

AUTHORS: Liu, XY; Li, YJ; Wang, BZ; Wang, CY

Combined with Raman spectroscopy and density functional theory (DFT) calculations, the microstructures in molten FLiNaK-LuF3 and FLiNaK-LuF3-Li2O systems were studied. Both LuF52 (D-3h) and LuF63 (O-h) anions were identified in molten FLiNaK, and their relative content varied with the concentration of LuF3. For regarding the affection of oxygen anion, Li2O was added into the molten FLiNaK-LuF3 (20 mol%) sample. The lutecium oxyfluoride anion Lu2OF84 was firstly formed which possesses a linear Lu-O-Lu geometry with two LuF4 moieties bridged by one single oxygen atom. Further increasing the Li2O content to 10 mol% resulted in the formation of two species, which belonged to the Lu2O2F42 and Lu2O2F64 anions. When increased the concentration of Li2O to 20 mol%, a new species appeared which was approximate to the oxide structure. (c) 2021 Elsevier B.V. All rights reserved.

 

LINKS: http://dx.doi.org/10.1016/j.saa.2021.119435