Core Reactivity in Cs-Ba-O ternary system under pressure
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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BibTeX
@misc{ellis2026core,
title = {{Core Reactivity in Cs-Ba-O ternary system under pressure}},
author = {Samantha Ellis and Austin Ellis and Lansen Wyke and Christina Taylor and Maosheng Miao},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.06009},
eprint = {2611.06009},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.06009},
}
RIS
TY - UNPB
TI - Core Reactivity in Cs-Ba-O ternary system under pressure
AU - Samantha Ellis
AU - Austin Ellis
AU - Lansen Wyke
AU - Christina Taylor
AU - Maosheng Miao
PY - 2026
DA - 2026/11/04
PB - arXiv
DO - 10.48550/arxiv.2611.06009
UR - https://arxiv.org/abs/2611.06009
AB - 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. CsBa_3O_8 and CsBaO_4 both lie on the static-lattice convex hull at 250~GPa and exhibit mild Cs 5p-O 2p bonding while retaining O_2 units with intermediate superoxide-peroxide character. Cs_2BaO_3 shows substantially stronger bonding but remains metastable with respect to CsO and BaO. A 1:1 Cs_2O-BaO_2 mixture provides a solid starting composition for investigating this chemistry, with core-reactive CsO among the predicted products at 250~GPa. Calculated Cs L_3-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.
ER -