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 Ag2OF2. This system may be considered as the 1 to 1 adduct of AgF2 (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.
@article{arxiv.2103.04733,
title = {The fate of compound with AgF$_2$ plus AgO stoichiometry. A theoretical study},
author = {Mateusz Domański and Wojciech Grochala},
journal= {arXiv preprint arXiv:2103.04733},
year = {2021}
}
Comments
45 pages including appendix, 15 figures including appendix, 3 tables including appendix, 28 computational cif files