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

TL;DR

This theoretical study predicts the crystal structure and properties of Ag2OF2, a compound derived from AgF2 and AgO, analyzing its stability, oxidation states, and magnetic interactions to guide future synthesis efforts.

Contribution

It introduces a computational approach to predict structures and properties of Ag oxyfluorides, specifically Ag2OF2, expanding understanding of their stability and potential synthesis routes.

Findings

Predicted crystal structure of Ag2OF2 using evolutionary algorithms

Analyzed oxidation states and magnetic interactions in Ag2OF2

Outlined prospects for synthesizing polytypes of Ag oxyfluorides

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.