Prediction of a New Layered Polymorph of FeS2 with Fe3+S2-(S22-)1/2 Structure

Busheng Wang; Isabelle Braems; Shunsuke Sasaki; Frédéric Guégan; Laurent Cario; Stéphane Jobic; Gilles Frapper

doi:10.1021/acs.jpclett.0c02543

Prediction of a New Layered Polymorph of FeS₂ with Fe³⁺S^2-(S₂^2-)_1/2 Structure

J Phys Chem Lett. 2020 Oct 15;11(20):8861-8866. doi: 10.1021/acs.jpclett.0c02543. Epub 2020 Oct 5.

Authors

Busheng Wang¹, Isabelle Braems², Shunsuke Sasaki², Frédéric Guégan¹, Laurent Cario², Stéphane Jobic², Gilles Frapper¹

Affiliations

¹ Applied Quantum Chemistry Group, E4 Team, IC2MP UMR 7285, Université de Poitiers - CNRS, 4 rue Michel Brunet TSA, 51106-86073 Poitiers, Cedex 9, France.
² Université de Nantes, CNRS, Institut des Matériaux Jean Rouxel, IMN, F-44000 Nantes, France.

PMID: 33016707
DOI: 10.1021/acs.jpclett.0c02543

Abstract

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 S₂ motifs.