Crystal structures and electronic properties for the over-lithiated and Li–Ag substituted phases of Li9V3(P2O7)3(PO4)2 insertion electrode system

• LixV3(P2O7)3(PO4)2 (x>9x>9) and Li9−yAgyV3(P2O7)3(PO4)2 (0• The crystal structures and electronic properties are clarified.
• In LixV3(P2O7)3(PO4)2, the over-inserted Li4 ion resides in between the Li1 sites.
• A linear chain of Li exists with the Li–Li distance of 3.40 Å parallel to the cc-axis.
• In Li–Ag system, the electron hopping and the electrostatic potential are reduced.

For the Li9V3(P2O7)3(PO4)2 insertion electrode system with a multiple-electron reaction, the over-lithiated phase LixV3(P2O7)3(PO4)2 with 9

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