The fate of compound with AgF${}_2$ plus AgO stoichiometry. A theoretical study

Abstract

Metal oxyfluorides constitute a broad group of chemical compounds with rich spectrum of crystal structures and properties. Here we predict, based on evolutionary algorithm approach, the crystal structure and selected properties of Ag${}_2$OF${}_2$. This system may be considered as the 1 to 1 adduct of AgF${}_2$ (i.e. an antiferromagnetic charge transfer positive U insulator) and AgO (i.e. a disproportionated negative U insulator). We analyze oxidation states of silver in each structure, possible magnetic interactions, as well as energetic stability. Prospect is outlined for synthesis of polytypes of interest using diverse synthetic approaches.

45 pages including appendix, 15 figures including appendix, 3 tables including appendix, 28 computational cif files

References in corpus (2)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces