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• W2019080147 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." @default.
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• W2019080147 date "2012-01-01" @default.
• W2019080147 modified "2023-09-30" @default.
• W2019080147 title "Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study" @default.
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• W2019080147 doi "https://doi.org/10.1039/c2cp40489c" @default.
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