Xenon Suboxides Stable under Pressure

Andreas Hermann*, Peter Schwerdtfeger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We present results from first-principles calculations on solid xenon oxygen compounds under pressure. We find that the xenon suboxide Xe3O2 is the first compound to become more stable than the elements, at around P = 75 GPa. Other, even more xenon-rich compounds follow at higher pressures, while no region of enthalpic stability is found for the monoxide XeO. We establish the spectroscopic fingerprints of a variety of structural candidates for a recently synthesized xenon-oxygen compound at atmospheric pressure and, on the basis of the proposed stoichiometry XeO2, suggest an orthorhombic structure that comprises extended sheets of square-planar-coordinated xenon atoms connected through bent Xe-O-Xe linkages.

Original languageEnglish
Pages (from-to)4336-4342
Number of pages7
JournalThe Journal of Physical Chemistry Letters
Volume5
Issue number24
DOIs
Publication statusPublished - 18 Dec 2014

Keywords

  • CRYSTAL-STRUCTURE PREDICTION
  • AUGMENTED-WAVE METHOD
  • EARTHS MISSING XENON
  • NOBLE-GASES
  • MOLECULAR-STRUCTURE
  • BINARY COMPOUNDS
  • TETRAFLUORIDE
  • COMBINATION
  • DIFLUORIDE
  • TRIOXIDE

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