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Issue 24, 2012
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Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

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Abstract

We have investigated polymorphs of LiFeSO4F, tavorite and triplite, which have been reported as cathode materials for lithium ion batteries. The predicted voltages are 3.64 and 3.90 V for tavorite and triplite, respectively, which agreed excellently with experimental data. It is found that the lithiated states (LiFeSO4F) of the polymorphs are almost degenerate in energy. The difference in voltage is mainly due to the difference in the stabilities of the delithiated states (FeSO4F). This is rationalized by the Fe3+–Fe3+ repulsion in the edge sharing geometry of the triplite structure.

Graphical abstract: Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

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Publication details

The article was received on 16 Feb 2012, accepted on 17 Apr 2012 and first published on 18 Apr 2012


Article type: Paper
DOI: 10.1039/C2CP40489C
Citation: Phys. Chem. Chem. Phys., 2012,14, 8678-8682
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    Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

    S. C. Chung, P. Barpanda, S. Nishimura, Y. Yamada and A. Yamada, Phys. Chem. Chem. Phys., 2012, 14, 8678
    DOI: 10.1039/C2CP40489C

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