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Prediction of crystal structures

Crystal structure prediction investigation from partial experimental data

JointsChalcoI. Braems

The crystal structure of the metastable phase of FeS2 that results from total de-intercalation of Li in Li2feS2 remained unknown till now. Thanks to a constrained evolutionary algorithm, we determined this structure that satisfies all the experimental observations gathered in the literature (and obtained from IMN teams in the 80’s), in particular Mössbauer and infrared spectroscopies.  We also showed that this layered 2D polymorphC2/m is not the most stable structure (pyrite is) and that other 2D metastable FeS2 structures FeS2 that contained sulfides and/or persulfides  could be interesting to synthetize, among which a specific P-1-3D one that displays a 5-coordinated environment.

Keywords : Crystal structure prediction, intercalation material

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