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Crystals 2017, 7(11), 329; doi:10.3390/cryst7110329

High-Pressure Reactivity of Kr and F2—Stabilization of Krypton in the +4 Oxidation State

1
Centre of New Technologies, University of Warsaw, Warsaw 02-097 , Poland
2
Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University, Warsaw 01-038 , Poland
3
Faculty of Physics, IFT, University of Warsaw, Warsaw 02-093, Poland
*
Authors to whom correspondence should be addressed.
Received: 29 September 2017 / Revised: 24 October 2017 / Accepted: 25 October 2017 / Published: 28 October 2017
(This article belongs to the Special Issue Structure and Properties of Fluoride-based Materials)
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Abstract

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. View Full-Text
Keywords: krypton; fluorine; high-pressure; Density Functional Theory; phase transitions; noble gas chemistry; molecular crystals, fluorides krypton; fluorine; high-pressure; Density Functional Theory; phase transitions; noble gas chemistry; molecular crystals, fluorides
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Kurzydłowski, D.; Sołtysiak, M.; Dżoleva, A.; Zaleski-Ejgierd, P. High-Pressure Reactivity of Kr and F2—Stabilization of Krypton in the +4 Oxidation State. Crystals 2017, 7, 329.

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