Data for the paper "Magnetic order and Li-diffusion in the 1/3-filled Kagome layers of antiperovskite Lithium-ion battery materials (Li2Fe)SO and (Li2Fe)SeO"
Type of the data | Dataset | |
Total size of the dataset | 22228951 | |
Author | Seewald, F. | |
Author | Schulze, T. | |
Author | Gräßler, N. | |
Author | Carstens, F. L. | |
Author | Singer, L. | |
Author | Mohamed, M. A. A. | |
Author | Hampel, S. | |
Author | Büchner, B. | |
Author | Klingeler, R. | |
Author | Klauss, H.-H. | |
Author | Grafe, H.-J. | |
Upload date | 2025-08-29T12:20:51Z | |
Publication date | 2025-08-29T12:20:51Z | |
Publication date | 2025-08-29 | |
Abstract of the dataset | The recently discovered lithium-rich antiperovskites (Li2Fe)SeO and (Li2Fe)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, M¨ossbauer, and NMR studies on both compounds. Our data reveal a Pauli paramagnetic-like behaviour, 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. | |
Public reference to this page | https://opara.zih.tu-dresden.de/handle/123456789/1667 | |
Public reference to this page | https://doi.org/10.25532/OPARA-931 | |
Publisher | Technische Universität Dresden | |
Licence | Attribution-NonCommercial 4.0 International | en |
URI of the licence text | http://creativecommons.org/licenses/by-nc/4.0/ | |
Specification of the discipline(s) | 3::32::307 | |
Title of the dataset | Data for the paper "Magnetic order and Li-diffusion in the 1/3-filled Kagome layers of antiperovskite Lithium-ion battery materials (Li2Fe)SO and (Li2Fe)SeO" |
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