Structural Phase Transition and Decomposition of XeF2 under High Pressure and Its Formation of Xe-Xe Covalent Bonds

Noble gases with inert chemical properties have rich bonding modes under high pressure. Interestingly, Xe and Xe form covalent bonds, originating from the theoretical simulation of the pressure-induced decomposition of XeF2, which has yet to be experimentally confirmed. Moreover, the structural phase transition and metallization of XeF2 under high pressure have always been controversial. Therefore, we conducted extensive experiments using a laser-heated diamond anvil cell technique to investigate the above issues of XeF2. We propose that XeF2 undergoes a structural phase transition and decomposition above 84.1 GPa after laser heating, and the decomposed product Xe2F contains Xe-Xe covalent bonds. Neither the pressure nor temperature alone could bring about these changes in XeF2. With our UV-vis absorption experiment, I4/mmm-XeF2 was metalized at 159 GPa. This work confirms the existence of Xe-Xe covalent bonds and provides insights into the controversy surrounding XeF2, enriching the research on noble gas chemistry under high pressure.