[OsF6]x−: Molecular Models for Spin-Orbit Entangled Phenomena

Kasper Steen Pedersen, Daniel N. Woodruff, Saurabh Kumar Singh, Alain Tressaud, Etienne Durand, Mihail Atanasov, Panagiota Perlepe, Katharina Ollefs, Fabrice Wilhelm, Corine Mathonière, Frank Neese, Andrei Rogalev, Jesper Bendix, Rodolphe Clérac

Research output: Contribution to journalJournal articleResearchpeer-review


Heavy 5d elements, like osmium, feature strong spin-orbit interactions which are at the origin of exotic physical behaviors. Revealing the full potential of, for example, novel osmium oxide materials (“osmates”) is however contingent upon a detailed understanding of the local single-ion properties. Herein, two molecular osmate analogues, [OsF6]2− and [OsF6], are reported as model systems for Os4+ and Os5+ centers found in oxides. Using X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) techniques, combined with state-of-the-art ab initio calculations, their ground state was elucidated; mirroring the osmium electronic structure in osmates. The realization of such molecular model systems provides a unique chemical playground to engineer materials exhibiting spin-orbit entangled phenomena.
Original languageEnglish
JournalChemistry - A European Journal
Issue number47
Pages (from-to)11244-11248
Publication statusPublished - 2017


  • 5d elements
  • Ab initio calculations
  • Magnetism
  • Osmium
  • Spin-orbit interaction
  • X-ray spectroscopy


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