On the Use of Raman Spectra for MF + ZrF 4 Molten Salts
Abstract
A recent article in this Journal made incorrect conclusions regarding the bonding structure in molten salts of KF + ZrF 4 mixtures. Ab initio calculations (molecular dynamics simulations and Raman spectra predictions) are performed here with comparison to experiment. It is shown here that the vibrational frequency of the prominent Zr–F stretch mode (530–630 cm –1 ) is an indicator of the number of terminal fluorides bound to the Zr atom, controlled predominantly by the mixing ratio. A chart relating this frequency to the number of terminal fluorides is provided.
Fields of Study & Subjects
Molten salt chemistry and electrochemical processes
Inorganic Fluorides and Related Compounds
Metallurgical Processes and Thermodynamics
Publication details
- Journal / source
- Inorganic Chemistry
- Volume
- 65
- Issue
- 2
- Pages
- 1028–1031
- Publication date
- 5 January 2026
- Language
- EN