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In situ high temperature Raman and DFT analysis of cerium fluoride and oxyfluoride structures in molten FLiNaK
Author(s) -
Cui Rongrong,
Wang Chenyang
Publication year - 2021
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.6093
Subject(s) - raman spectroscopy , cerium , octahedron , chemistry , inorganic chemistry , density functional theory , in situ , fluoride , materials science , crystal structure , crystallography , computational chemistry , organic chemistry , optics , physics
In order to investigate the species in the FLiNaK–CeF 3 and FLiNaK–CeF 3 –Li 2 O melts, in situ high temperature Raman spectroscopy was used with the aid of density functional theory (DFT) calculation. In molten FLiNaK, the CeF 6 3− octahedra affected by alkali cations were identified to be the predominan species. Binuclear cerium oxyfluoride anions Ce 2 OF 8 4− and Ce 2 OF 10 6− were formed after adding O 2− into the molten FLiNaK‐CeF 3 (20 mol%) mixtures. Both of these two species were predicted to have Ce−O−Ce geometries with two CeF 4 /CeF 5 moieties bridged by a single oxygen atom.