Crystals | |
High-Pressure Reactivity of Kr and F2—Stabilization of Krypton in the +4 Oxidation State | |
Dominik Kurzydłowski1  Magdalena Sołtysiak2  Aleksandra Dżoleva2  Patryk Zaleski-Ejgierd3  | |
[1] Centre of New Technologies, University of Warsaw, Warsaw 02-097 , Poland;Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University, Warsaw 01-038 , Poland;Faculty of Physics, IFT, University of Warsaw, Warsaw 02-093, Poland; | |
关键词: krypton; fluorine; high-pressure; Density Functional Theory; phase transitions; noble gas chemistry; molecular crystals, fluorides; | |
DOI : 10.3390/cryst7110329 | |
来源: DOAJ |
【 摘 要 】
Since the synthesis of the first krypton compound, several other Kr-bearing connections have been obtained. However, in all of them krypton adopts the +2 oxidation state, in contrast to xenon which forms numerous compounds with an oxidation state as high as +8. Motivated by the possibility of thermodynamic stabilization of exotic compounds with the use of high pressure (exceeding 1 GPa = 10 kbar), we present here theoretical investigations into the chemistry of krypton and fluorine at such large compression. In particular we focus on krypton tetrafluoride, KrF4, a molecular crystal in which krypton forms short covalent bonds with neighboring fluorine atoms thus adopting the +4 oxidation state. We find that this hitherto unknown compound can be stabilized at pressures below 50 GPa. Our results indicate also that, at larger compressions, a multitude of other KrmFn fluorides should be stable, among them KrF which exhibits covalent Kr–Kr bonds. Our results set the stage for future high-pressure synthesis of novel krypton compounds.
【 授权许可】
Unknown