Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations

Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK

“…For the band at 246 cm –1 , the experimental depolarization ratio of 0.75 is the same as the computed values for the ν 5 (T 2g ) band of ScF 6 3– and ν 8 (E″) band of ScF 5 2– (Table S1). The coexistence of ScF 6 3– and ScF 5 2– in the FLiNaK-ScF 3 melt revealed by our Raman spectroscopic study is in agreement with the results obtained from molten NaF–ScF 3 using NMR spectroscopy …”

“…Three lanthanum fluoride anions (LaF 6 3– , LaF 7 4– , and LaF 8 5– ) were identified at low LaF 3 concentrations, and the first two were observed at high concentrations as well on the basis of the 139 La chemical shift from the nuclear magnetic resonance (NMR) experiments. − Additional extended X-ray absorption fine structure (EXAFS) investigations showed that the first shell around the metal center remained the same when the composition was changed, which agreed with the NMR results. , In addition to the information provided by NMR and EXAFS measurements, structural information was also obtained from Raman spectroscopic studies. It has been demonstrated that octahedral YF 6 3– and LaF 6 3– were the predominant species in various molten fluorides, and multinuclear structures containing bridging fluorine were formed in the melts with high contents of yttrium and lanthanide fluorides. , In the case of scandium, molecular orbital theory and density functional theory (DFT) calculations have been performed on the ScF 4 – , ScF 5 2– , and ScF 6 3– anions, , and an average coordination number of six was given by NMR . However, it is still unclear regarding the speciation of scandium fluoride in a molten salt environment on the basis of the very limited data that have been published.…”

A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

“…Another example that confirms the applicability of the BOMD in interpretation of the experimental NMR spectra of glass is the experiment performed on the NaF-ScF 3 system [ 31 ]. In this case, not only the network polymerization and formation in the melted glass are defined but also the electrical conductivity in the molten state are computed.…”

Structural correlations and chemistry of the Na3AlF6 − SiO2 melt as an electrolyte for the solar grade silicon (SOG − Si) electrowinning

“…The different mixtures of Na 3 AlF 6 and SiO 2 (α-quartz) were prepared in a glove box under dried argon atmosphere and mixed well. For HT NMR measurements, approximately 60 mg of the different mixtures were put into tightly closed high purity boron nitride (BN) crucibles to avoid any contamination [33].…”

“…All NMR measurements have been carried out using Bruker Avance 400 (9.4 T) NMR spectrometer. The HT NMR spectra have been acquired using the laser-heated NMR system, developed in CEMHTI Orleans [33]. The BN crucible containing the 100 mg of measuring sample is placed inside the radiofrequency coil into the NMR probe.…”