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

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

Published in: The journal of physical chemistry letters (2020)

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.

Keyphrases

crystal structure
ion batteries
machine learning
reduced graphene oxide
molecular dynamics
iron deficiency
density functional theory
highly efficient
deep learning
genome wide
solid state
neural network