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 803～1086 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.
LiF-ZrF4complex ionsionic structureRaman spectroscopyquantum chemical calculation
万方数据
