Prediction of a New Layered Polymorph of FeS 2 with Fe 3+ S 2– (S 2 ) 1/2 2- Structure

The never-elucidated crystal structure of metastable iron disulfide FeS 2 resulting from the full deintercalation of Li in Li 2 FeS 2 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 C 2/ m polymorph of iron disulfide, two-dimensional dynamically stable FeS 2 phases are proposed containing sulfides and/or persulfide S 2 motifs. pair distribution function (PDF) FeS polymorphic experimental FeS

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