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

Melanie Schroeder, Christopher Eames, David A. Tompsett, Georg Lieser, M. Saiful Islam

Research output: Contribution to journalArticlepeer-review

17 Citations (SciVal)


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
Original languageEnglish
Pages (from-to)20473-20479
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number47
Early online date30 Oct 2013
Publication statusPublished - 21 Dec 2013


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