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Issue 47, 2013
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LixFeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties

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Abstract

Lithium iron fluoride materials have attracted recent interest as cathode materials for lithium ion batteries. The electrochemical properties of the high energy density LixFeF6 (x = 2, 3, 4) materials have been evaluated using a combination of potential-based and DFT computational methods. Voltages of 6.1 V and 3.0 V are found for lithium intercalation from Li2FeF6 to α-Li3FeF6 and α-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form α-Li3FeF6. The large energy gain associated with this metal–insulator transition is likely to contribute to the associated large voltage of 6.1 V. Molecular dynamics simulations of lithium diffusion in α-Li3FeF6 at typical battery operating temperatures indicate high lithium-ion mobility with low activation barriers. These results suggest the potential for good rate performance of lithium iron fluoride cathode materials.

Graphical abstract: LixFeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties

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The article was received on 26 Aug 2013, accepted on 16 Oct 2013 and first published on 30 Oct 2013


Article type: Paper
DOI: 10.1039/C3CP53606H
Citation: Phys. Chem. Chem. Phys., 2013,15, 20473-20479
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    LixFeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties

    M. Schroeder, C. Eames, D. A. Tompsett, G. Lieser and M. S. Islam, Phys. Chem. Chem. Phys., 2013, 15, 20473
    DOI: 10.1039/C3CP53606H

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