Core Reactivity in Cs-Ba-O ternary system under pressure
Samantha Ellis, Austin Ellis, Lansen Wyke, Christina Taylor, Maosheng Miao
Abstract
High pressure can activate Cs 5p core electrons for covalent bonding. In this study, we investigate the Cs-Ba-O system at 150 and 250 GPa using first-principles structure searches. CsBa3O8 and CsBaO4 both lie on the static-lattice convex hull at 250~GPa and exhibit mild Cs 5p-O 2p bonding while retaining O2 units with intermediate superoxide-peroxide character. Cs2BaO3 shows substantially stronger bonding but remains metastable with respect to CsO and BaO. A 1:1 Cs2O-BaO2 mixture provides a solid starting composition for investigating this chemistry, with core-reactive CsO among the predicted products at 250~GPa. Calculated Cs L3-edge x-ray absorption near-edge spectra and powder diffraction patterns provide electronic and structural signatures to guide identification of the predicted phases in diamond anvil cell experiments.
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