Full title: Activity of Metal-Fluorine States upon Delithiation of Disordered Rocksalt Oxyfluorides
Authors: Indrani Roy
Indrani Roy, Khagesh Kumar, Haifeng Li, Neelam Sunariwal, Grant C. B. Alexander, John W. Freeland, Fanny Rodolakis, and Jordi Cabana*
Summary: This paper discusses how the character of TM-F bonds changes as lithium is removed from lithium metal oxyfluorides. While it approaches this from a battery perspective, the lessons they learn can be readily applied to some of the work we do. In particular, Grace may find this of interest. It seems that when Li is removed from the structure, a TM-F covalent bond can still be identified. This changes the electronic structure and demonstrates that the presence of fluorine does have an impact on the charge storage behavior of oxyfluorides and provides some explanation for the high voltage behavior in these systems. Kim See published a very similar paper comparing sulfides and selenides and discussing how changes in the TM bonding environment provide redox compensation during cycling.
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