Li3Mo4P5O24: A Two-Electron Cathode for Lithium-Ion Batteries with Three-Dimensional Diffusion Pathways [component]

The structure of the novel compound Li 3 Mo 4 P 5 O 24 has been solved from single crystal X-ray diffraction data. The Mo cations in Li 3 Mo 4 P 5 O 24 are present in four distinct types of MoO 6 octahedra, each of which has one open vertex at the corner participating in a Mo=O double bond and whose other five corners are shared with PO 4 tetrahedra. Based on a bond valence sum difference map (BVS-DM) analysis, this framework is predicted to support the facile diffusion of Li + ions, a
more » ... s which is confirmed by electrochemical testing data which shows that Li 3 Mo 4 P 5 O 24 can be utilized as a rechargeable battery cathode material. It is found that Li can both be removed from and inserted into Li 3 Mo 4 P 5 O 24 . The involvement of multiple redox processes occurring at the same Mo site is reflected in electrochemical plateaus around 3.8 V associated with the Mo 6+ /Mo 5+ redox couple and 2.2 V associated with the Mo 5+ /Mo 4+ redox couple. The two-electron redox properties of Mo cations in this structure lead to a theoretical capacity of 198
doi:10.1021/acs.chemmater.6b00177.s002 fatcat:gfbjoy25ojegxdhoyzoj3ywtle