Spin interactions and magnetic order in the iron oxychalcogenides BaFe2Q2O

The ability to tune the iron chalcogenides BaFe2Q3 from Mott insulators, to metals and then superconductors with applied pressure has renewed interest in low-dimensional iron chalcogenides and oxychalcogenides. We report here a combined experimental and theoretical study on the iron oxychalcogenides BaFe2Q2O (Q=S, Se) and show that their magnetic behaviour results from nearest-neighbour magnetic exchange interactions via oxide and selenide anions of similar strength, with properties consistent with more localised electronic structures than those of BaFe2Q3 systems.