The fate of compound with AgF2:AgO stoichiometry—A theoretical study

Metal oxyfluorides constitute a broad group of chemical compounds with rich spectrum crystal structures and properties. Surprisingly though, none the ternary contains cation from 11 periodic table. Intending to find one, we focused on silver derivative, Ag2OF2 system, which may be considered as 1:1 “adduct” AgF2 (i.e., an antiferromagnetic positive U charge transfer insulator) AgO diamagnetic disproportionated negative insulator). Here, possible oxyfluoride were studied using evolutionary algorithms based density functional theory approach. We analyzed oxidation states in low-energy structures, magnetic interactions, energetic stability respect available substrates. Our findings suggest that oxyfluoride, if obtained, form metastable cations three different same element. Due small energy difference, existence fully metallic compound cannot ruled out. Finally, outlined prospect for synthesis polytypes interest diverse synthetic approaches, starting direct fluorination Ag2O.