Parker Stewart F, Ramirez-Cuesta Anibal J, Daemen Luke L
ISIS Facility, STFC Rutherford Appleton Laboratory Chilton, Didcot Oxon OX11 0QX UK
Spallation Neutron Source, Neutron Spectroscopy Division, Oak Ridge National Laboratory Oak Ridge TN 37831-6475 USA.
RSC Adv. 2020 Jul 8;10(43):25856-25863. doi: 10.1039/d0ra04804f. eCollection 2020 Jul 3.
Cryolite, Na[AlF], 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 Na[AlF], including those that are forbidden to the optical spectroscopies. Our spectral assignments are supported by density functional theory calculations of the complete unit cell.
冰晶石（Na[AlF]）对于商业铝生产至关重要，因为氧化铝易溶于熔融的冰晶石中。虽然液态已被广泛研究，但固态光谱在很大程度上被忽视了。在本文中，我们表明5K时的结构与室温下的结构相同。我们结合使用红外光谱和拉曼光谱以及非弹性中子散射（INS）光谱。INS的使用能够获取Na[AlF]的所有模式，包括那些光学光谱所禁止的模式。我们的光谱归属得到了完整晶胞的密度泛函理论计算的支持。
