title: Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries - a first principle computational study.
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 Fe(3+)-Fe(3+) repulsion in the edge sharing geometry of the triplite structure.
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongou, Bunkyo-Ku, Tokyo, 113-5636, Japan. yamada@chemsys.t.u-tokyo.ac.jp.
authors.forename: Sai Cheong
authors.initials: SC
authors.lastname: Chung
authors.forename: Prabeer
authors.initials: P
authors.lastname: Barpanda
authors.forename: Shin-Ichi
authors.initials: S
authors.lastname: Nishimura
authors.forename: Yuki
authors.initials: Y
authors.lastname: Yamada
authors.forename: Atsuo
authors.initials: A
authors.lastname: Yamada