Xenon iron oxides predicted as potential Xe hosts in Earth’s lower mantle

An enduring geological mystery concerns the missing xenon problem, referring to the abnormally low concentration of xenon compared to other noble gases in Earth’s atmosphere. Identifying mantle minerals that can capture and stabilize xenon has been a great challenge in materials physics and xenon chemistry. Here, using an advanced crystal structure search algorithm in conjunction with first-principles calculations we find reactions of xenon with recently discovered iron peroxide FeO2, forming robust xenon-iron oxides Xe2FeO2 and XeFe3O6 with significant Xe-O bonding in a wide range of pressure-temperature conditions corresponding to vast regions in Earth’s lower mantle. Calculated mass density and sound velocities validate Xe-Fe oxides as viable lower-mantle constituents. Meanwhile, Fe oxides do not react with Kr, Ar and Ne. It means that if Xe exists in the lower mantle at the same pressures as FeO2, xenon-iron oxides are predicted as potential Xe hosts in Earth’s lower mantle and could provide the repository for the atmosphere’s missing Xe. These findings establish robust materials basis, formation mechanism, and geological viability of these Xe-Fe oxides, which advance fundamental knowledge for understanding xenon chemistry and physics mechanisms for the possible deep-Earth Xe reservoir.