Metal-metal bonding as an electrode design principle in the low-stress cluster compound LiScMo3O8


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J Am Chem Soc. 2022 Mar 25. doi: 10.1021/jacs.1c12070. Online ahead of print.


Electrode materials for Li+-ionic batteries require optimization along several disparate axes related to cost, performance and durability. One of the important performance drivers is the ability to maintain structural integrity through charge/discharge cycles. Metal-to-metal bonding is a distinct feature of some refractory metal oxides that has been largely underutilized in electrochemical energy storage, but could potentially impact structural integrity. Here LiScMo3O8a compound containing triangular clusters of metal-metal bonded Mo atoms, is investigated as a potential anode material in Li+– ion batteries. Electrons inserted through lithiation are localized through rigid Mo3 triangles (rather than on individual metal ions), resulting in minimal structural change as suggested by operand diffraction. The unusual chemical bonding allows this compound to be cycled with Mo atoms under a formally +4 valence state, resulting in an acceptable voltage regime that is suitable for an anode material. Several characterization methods, including potentiometric entropy measurements, indicate two-phase regions, which are assigned by extensive first-principles modeling to Li+ ordered. This LiScMo study3O8 provides valuable insight into the design principles of structural motifs that stably and reversibly enable Li+ (de)insertion.

PMID:35333056 | DOI: 10.1021/jacs.1c12070


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