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Issue 71, 2016, Issue in Progress
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Predicted lithium–iron compounds under high pressure

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Pressure can induce significant changes in atomic and electronic structures and can in some cases even induce compound formation between elements that do not bond under ambient conditions. Here, we have extensively explored the Li–Fe system at high pressure using the effective CALYPSO algorithm in combination with first-principles calculations. Strikingly, our results show that the stoichiometries of LiFe, Li3Fe and Li3Fe2 have stability regimes on a phase diagram. It is found that both LiFe and Li3Fe2 adopted a fully developed three-dimensional framework. With an increasing Li content, a Li bonding pattern evolves from occupying diamond sublattice to armchair chains, and to the host frameworks constructed by 3- and 6-membered planar rings and 4- and 7-membered planar rings in which linear Fe chains are located in small channels. Our findings put forward a further understanding of the crystal structures and electronic properties of Li–Fe compounds at high pressures.

Graphical abstract: Predicted lithium–iron compounds under high pressure

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Publication details

The article was received on 28 Apr 2016, accepted on 17 Jun 2016 and first published on 29 Jun 2016

Article type: Paper
DOI: 10.1039/C6RA11064A
RSC Adv., 2016,6, 66721-66728

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    Predicted lithium–iron compounds under high pressure

    Y. Zhou, Q. Xu, C. Zhu, Q. Li, H. Liu, H. Wang and John. S. Tse, RSC Adv., 2016, 6, 66721
    DOI: 10.1039/C6RA11064A

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