Predicted crystal structures of xenon and alkali metals under high pressures

The pressure-induced reaction between xenon (Xe) and other non-inert gas elements and the resultant crystal structures have attracted great interest. In this work, we carried out extensive simulations on the crystal structures of Xe-alkali metal (Xe-AM) systems under high pressures. Among all predicted compounds, KXe and RbXe are found to become stable at a pressure of ∼16 GPa by adopting a cubic symmetry of space group Pm3̄m. The stabilization of KXe and RbXe requires slightly lower pressure compared with that of previously reported CsXe (25 GPa), interestingly, which is in contrast to the electronegativity order of the AMs and unexpected. Our simulations also indicate that all predicted Xe compounds contain negatively charged Xe. Moreover, our in-depth analysis indicates that the occupation of AM d-orbitals plays a critical role in stabilizing these Xe-bearing compounds. These results shed light on the understanding of the reaction between Xe and AMs and the formation mechanism of the resultant crystal structures.