Stability of xenon-sodium compounds at moderately low pressures

Abstract

A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of Xe and Na at pressures below 100 GPa, and find three stable compounds, NaXe, NaXe$_3$ and NaXe$_4$. The NaXe belongs to a well-known cubic CsCl structure type. The NaXe$_4$'s structure is common in amphiboles, whereas the NaXe$_3$ has a unique structure, analogous to the "post-perovskite" orthorhombic CaIrO$_3$-type structure with Ir atoms removed. This is the first time that a cation-vacant version of the CaIrO$_3$ is found in any compound. NaXe, NaXe$_3$ and NaXe$_4$ are found to be metallic.