LiF-ZrF₄熔盐体系离子结构的Raman 光谱.

康红光; 胡宪伟; 赵婉婷; 于江玉

The Raman spectroscopy and quantum chemistry calculations were employed to analyze the ionic structure and variation rule of the LiF-ZrF4 molten salt system with the molar fraction of ZrF4 ranging from 10% to 60% at 803~1 086 K. The study identified four complex ions in the molten salts: ZrF-5, ZrF2-6, ZrF3-7, and ZrF4-8. In the molten salts, ZrF3-7 and ZrF4-8 are the major components, accounting for 90%~94%, while ZrF-5 and ZrF2-6 are present in lower amounts. At the initial stage of temperature increase, a reaction between ZrF3-7 and ZrF2-6 occurs, producing ZrF4-8 and ZrF-5 (ZrF3-7 + ZrF2- 6 ® ZrF4-8 + ZrF-5). At a certain temperature, a reaction between ZrF4-8 and ZrF2-6 takes place and produces ZrF3-7, ZrF-5, and F- (ZrF4-8 + ZrF2-6 ® ZrF3-7 + ZrF-5 + 2F-). With the increase of ZrF4, the amount of ZrF-5 increases, while the amounts of ZrF2-6, ZrF3-7, and ZrF4-8 decrease.

IONIC structure; COMPLEX ions; QUANTUM chemistry; MOLE fraction; RAMAN spectroscopy

Journal of Northeastern University (Natural Science), 2024, Vol 45, Issue 6, p823

1005-3026

Academic Journal

10.12068/j.issn.1005-3026.2024.06.009