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Wang, B., Braems, I., Sasaki, S., Guegan, F., Cario, L., Jobic, S. & Frapper, G. (2020) Prediction of a New Layered Polymorph of FeS2 with Fe3+S2-(S-2(2-))(1/2) Structure. J. Phys. Chem. Lett. 11 8861–8866.
Added by: Richard Baschera (2020-11-17 13:20:19) Last edited by: Richard Baschera (2020-11-17 13:49:37) |
| Type de référence: Article DOI: 10.1021/acs.jpclett.0c02543 Numéro d'identification (ISBN etc.): 1948-7185, 1948-7185 Clé BibTeX: Wang2020a Voir tous les détails bibliographiques  |
Catégories: ID2M, MIOPS, PMN Créateurs: Braems, Cario, Frapper, Guegan, Jobic, Sasaki, Wang Collection: J. Phys. Chem. Lett. |
Consultations : 1/262
Indice de consultation : 4% Indice de popularité : 1% |
| Liens URLs https://pubs.acs.o ... cs.jpclett.0c02543 |
| Résumé |
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The never-elucidated crystal structure of metastable iron disulfide FeS2 resulting from the full deintercalation of Li in Li2FeS2 has been cracked thanks to crystal structure prediction searches based on an evolutionary algorithm combined with first-principles calculations accounting for experimental observations. Besides the newly layered C2/m polymorph of iron disulfide, two-dimensional dynamically stable FeS2 phases are proposed that contain sulfides and/or persulfide S(2)( )motifs.
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