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We already reported that Cs1-xNaxMn(CN)3 prussian blue analog exhibits the high-efficient cesium adsorption, through the ion-exchange between cesium and sodium ions under applied voltage [1–3]. Chemical bonding analysis was performed for molecular orbitals related to cesium and sodium ions, by the use of chemical bonding rule [4,5] It was concluded that sodium ion-conduction is responsible for ionic bonding between sodium ion and others. In this study, we investigate the superexchange interaction between manganese atoms via cyano-ligand, by the use of chemical bonding rule. As the simple case, we first investigated KCoF3 perovskite [6].

A Theoretical Study on Superexchange Interaction in KCoF3 and Cs1-xNaxMnII(CN)3 by Chemical Bonding Rule