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Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs

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dc.abstract.enMagnetic properties of silver(II) compounds have been of interest in recent years. In covalent compounds, the main mechanism of interaction between paramagnetic sites is the superexchange via the connecting ligand. To date, little is known of magnetic interactions between Ag(II) cations and other paramagnetic centres. It is because only a few compounds bearing a Ag(II) cation and other paramagnetic transition metal cation are known from experimental work. Recently the high-pressure synthesis of ternary silver(II) fluoridometallates with 3 d metal cations AgMF 4 (M = Co, Ni, Cu) was predicted to be feasible. Here, we investigate the magnetic properties of these compounds in their diverse polymorphic forms. Using well-established computational methods we predict superexchange pathways in AgMF 4 compounds, evaluate coupling constants and calculate the impact of the Ag(II) presence on superexchange between the other cations. The results indicate that the low-pressure form of AgCuF 4 , the only one composed of stacked layers like the parent AgF 2 , would show mainly Ag–Ag and Cu–Cu superexchange interactions. Upon compression, or with the nickel(II) cation, the Ag–M interactions in AgMF 4 compounds are intensified, which is emphasized by an increase of Ag–M superexchange coupling constants and Ag–F–M angles. All the strongest Ag–M superexchange pathways are quasi-linear, leading to the formation of antiferromagnetic chains along the crystallographic directions. The impact of Ag(II) on M–M superexchange turns out to be moderate, due to factors connected to the crystal structure.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDomański, Mateusz
dc.contributor.authorGrochala, Wojciech
dc.date.accessioned2024-01-26T09:21:45Z
dc.date.available2024-01-26T09:21:45Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.number10-12
dc.description.volume76
dc.identifier.doi10.1515/ZNB-2021-0124
dc.identifier.issn0932-0776
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/121127
dc.identifier.weblinkhttps://www.degruyter.com/document/doi/10.1515/znb-2021-0124/xml
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofZeitschrift für Naturforschung - Section B Journal of Chemical Sciences
dc.relation.pages751-758
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleSuperexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs
dc.typeJournalArticle
dspace.entity.typePublication