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Prediction of the Reactivity of Argon with Xenon under High Pressure

Pressure significantly modifies the microscopic interactions in condense phase, leading to new patterns of bonding and unconventional chemistry. Both argon and xenon possess closed-shell electronic structures, which renders them chemically unreactive. Using unbiased structure searching techniques combined with first-principles calculations, we demonstrate the reaction of argon with xenon at a pressure as low as 1.1 GPa, producing a novel van der Waals compound XeAr2, which crystallizes in the MgCu2-type Laves phase structure. Due to the pressure-induced delocalization of the electrons in outermost shells, the covalent Xe-Xe and Xe-Ar bonds have been detected which lead XeAr2 to be unexpectedly stable without any phase transition or decomposition at least up to 500 GPa.