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Related Experiment Video

Updated: Apr 5, 2026

Hyperpolarized Xenon for NMR and MRI Applications

Hyperpolarized Xenon for NMR and MRI Applications

Published on: September 6, 2012

Xenon Suboxides Stable under Pressure.

Andreas Hermann¹, Peter Schwerdtfeger²

¹†Centre for Science under Extreme Conditions, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom.

The Journal of Physical Chemistry Letters

|August 15, 2015

Summary

This summary is machine-generated.

Under high pressure, xenon-oxygen compounds like Xe3O2 become more stable than their constituent elements. Researchers identified specific structures and spectroscopic signatures for these novel high-pressure materials.

Keywords:

crystal structure prediction density functional theory noble gas reactivity oxygen pressure xenon

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Area of Science:

High-pressure physics and chemistry
Computational materials science
Inorganic chemistry

Background:

Xenon, a noble gas, can form compounds under extreme conditions.
Understanding the stability and structure of xenon-oxygen compounds is crucial for exploring novel material properties.

Purpose of the Study:

To investigate the stability and structures of solid xenon-oxygen compounds under high pressure using first-principles calculations.
To identify spectroscopic fingerprints for recently synthesized xenon-oxygen compounds.

Main Methods:

First-principles density functional theory calculations.
High-throughput structure searching.
Phonon and electronic structure calculations.

Main Results:

The xenon suboxide Xe3O2 is predicted to be stable at pressures above 75 GPa.
Xenon-richer compounds are found to be stable at even higher pressures.
The monoxide XeO shows no region of enthalpic stability.
An orthorhombic structure for XeO2 is proposed, featuring square-planar xenon coordinated by oxygen.

Conclusions:

High pressure stabilizes novel xenon-oxygen compounds, with Xe3O2 being the first to surpass elemental stability.
The study provides predicted spectroscopic signatures to aid experimental identification of these high-pressure phases.
A specific structural model for a recently synthesized atmospheric pressure xenon-oxygen compound is proposed.