Magnetic order and Li-diffusion in the 1/3-filled Kagome layers of antiperovskite Lithium-ion battery materials (Li$_2$Fe)SO and (Li$_2$Fe)SeO
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arXiv
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| Autori principali: | , , , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| author | Seewald, F. Schulze, T. Gräßler, N. Carstens, F. L. Singer, L. Mohamed, M. A. A. Hampel, S. Büchner, B. Klingeler, R. Klauss, H. -H. Grafe, H. -J. |
| author_facet | Seewald, F. Schulze, T. Gräßler, N. Carstens, F. L. Singer, L. Mohamed, M. A. A. Hampel, S. Büchner, B. Klingeler, R. Klauss, H. -H. Grafe, H. -J. |
| contents | The recently discovered lithium-rich antiperovskites (Li$_2$Fe)SeO and (Li$_2$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 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 E$_a$ = 0.47 eV. Overall, our data elucidate static magnetism in a disordered magnetically frustrated and presumably semimetallic system with thermally induced ion diffusion dynamics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_19603 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Magnetic order and Li-diffusion in the 1/3-filled Kagome layers of antiperovskite Lithium-ion battery materials (Li$_2$Fe)SO and (Li$_2$Fe)SeO Seewald, F. Schulze, T. Gräßler, N. Carstens, F. L. Singer, L. Mohamed, M. A. A. Hampel, S. Büchner, B. Klingeler, R. Klauss, H. -H. Grafe, H. -J. Materials Science The recently discovered lithium-rich antiperovskites (Li$_2$Fe)SeO and (Li$_2$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 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 E$_a$ = 0.47 eV. Overall, our data elucidate static magnetism in a disordered magnetically frustrated and presumably semimetallic system with thermally induced ion diffusion dynamics. |
| title | Magnetic order and Li-diffusion in the 1/3-filled Kagome layers of antiperovskite Lithium-ion battery materials (Li$_2$Fe)SO and (Li$_2$Fe)SeO |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.19603 |