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Magnetic order and Li diffusion in the 1/3-filled kagome layers of the antiperovskite lithium-ion battery materials (Li2⁢Fe)⁢SeO and (Li2⁢Fe)⁢SO

The recently discovered lithium-rich antiperovskites (Li2⁢Fe)⁢SeO and (Li2⁢Fe)⁢SO host lithium and iron ions on the same atomic position which octahedrally coordinates to central oxygens. In a cubic antiperovskite these sites form kagome planes stacked along the ⟨111⟩ directions which triangular mot...

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Hauptverfasser: Seewald, Felix (VerfasserIn) , Schulze, T. (VerfasserIn) , Gräßler, Nico (VerfasserIn) , Carstens, Frederik (VerfasserIn) , Singer, Lennart (VerfasserIn) , Mohamed, M. A. A. (VerfasserIn) , Hampel, S. (VerfasserIn) , Büchner, Bernd (VerfasserIn) , Klingeler, Rüdiger (VerfasserIn) , Klauß, Hans-Henning (VerfasserIn) , Grafe, Hans-Joachim (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 22 September 2025
In: Physical review
Year: 2025, Jahrgang: 112, Heft: 9, Pages: 094443-1-094443-15
ISSN:2469-9969
DOI:10.1103/t7tf-5ntl
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1103/t7tf-5ntl
Verlag, lizenzpflichtig, Volltext: https://link.aps.org/doi/10.1103/t7tf-5ntl
Volltext
Verfasserangaben:F. Seewald, T. Schulze, N. Gräßler, F.L. Carstens, L. Singer, M.A.A. Mohamed, S. Hampel, B. Büchner, R. Klingeler, H.-H. Klauss, and H.-J. Grafe
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Zusammenfassung:The recently discovered lithium-rich antiperovskites (Li2⁢Fe)⁢SeO and (Li2⁢Fe)⁢SO host lithium and iron ions on the same atomic position which octahedrally coordinates to central oxygens. In a cubic antiperovskite these sites form kagome planes stacked along the ⟨111⟩ directions which triangular motifs induce high geometric frustration in the diluted magnetic sublattice for antiferromagnetic interactions. Despite their compelling properties as high-capacity Li-ion battery cathode materials, very little is known about the electronic and magnetic properties of lithium-rich antiperovskites. We report static magnetization, Mössbauer, and NMR studies on both compounds. Our data reveal a Pauli paramagnetic-like behavior, a long-range antiferromagnetically ordered ground state below ≈50 K, and a regime of short-range magnetic correlations up to 100 K. Our results are consistent with a random Li-Fe distribution on the shared lattice position. In addition, Li-hopping is observed above 200 K with an activation energy of 𝐸a=0.47 eV. Overall, our data elucidate static magnetism in a disordered magnetically frustrated and presumably semimetallic system with thermally induced ion diffusion dynamics.
Beschreibung:Im Titel ist die Ziffer "2" tiefgestellt
Gesehen am 16.02.2026
Beschreibung:Online Resource
ISSN:2469-9969
DOI:10.1103/t7tf-5ntl

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