The never-elucidated crystal structure of metastable iron disulfide FeS resulting from the full deintercalation of Li in LiFeS 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 2/ polymorph of iron disulfide, two-dimensional dynamically stable FeS phases are proposed that contain sulfides and/or persulfide S motifs.
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| http://dx.doi.org/10.1021/acs.jpclett.0c02543 | DOI Listing |
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