Abstract
Cryolite, Na3[AlF6], is essential to commercial aluminium production because alumina is readily soluble in molten cryolite. While the liquid state has been extensively investigated, the spectroscopy of the solid state has been largely ignored. In this paper, we show that the structure at 5 K is the same as that at room temperature. We use a combination of infrared and Raman spectroscopies together with inelastic neutron scattering (INS) spectroscopy. The use of INS enables access to all of the modes of Na3[AlF6], including those that are forbidden to the optical spectroscopies. Our spectral assignments are supported by density functional theory calculations of the complete unit cell.
| Original language | English |
|---|---|
| Pages (from-to) | 25856-25863 |
| Number of pages | 8 |
| Journal | RSC Advances |
| Volume | 10 |
| Issue number | 43 |
| DOIs | |
| State | Published - Jul 8 2020 |
| Externally published | Yes |
Funding
The authors gratefully acknowledge the invaluable assistance of Professor Kenneth Shankland (University of Reading) with the analysis of the diffraction data. This research beneted from the use of the VISION beamline at the Spallation Neutron Source, Oak Ridge National Laboratory (ORNL), which is supported by the Scientic User Facilities Division, Office of Basic Energy Sciences, US Department of Energy (DOE). Computing resources (time on the SCARF computer cluster for the CASTEP calculations) was provided by STFC's e-Science facility. This research has been performed with the aid of facilities at the Research Complex at Harwell, including the FT-Raman spectrometer. The authors would like to thank the Research Complex for access and support to these facilities and equipment.
| Funders | Funder number |
|---|---|
| Office of Basic Energy Sciences | |
| Scientic User Facilities Division | |
| US Department of Energy | |
| U.S. Department of Energy | |
| Oak Ridge National Laboratory |