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N7.04 - Transport Mechanisms in Superionic Conductor, Li3OCl 
Date/Time:
April 24, 2014   2:30pm - 2:45pm
 
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Standard Li-ion batteries utilize a liquid electrolyte which, although exhibiting high ionic mobilities, suffer from substantial drawbacks including the off-gassing of polymer solvents, safety concerns prohibiting the use of metallic Li as the anode and a narrow electrochemical stability window which leads to the formation of what is commonly referred to as the solid electrolyte interphase layer. Although using solid electrolytes will reduce or eliminate these issues, the ionic conductivity is not typically high enough to warrant their use in Li-ion batteries. To explore this issue, we investigate phase stability and ionic transport mechanisms in a recently discovered superionic conductor, Li3OCl, from first principles. We identify a low-barrier three-atom hop mechanism involving Li interstitial dumbbells. This hop mechanism is facile within the (001) crystallographic planes of the perovskite crystal structure and is evidence for the occurrence of concerted motion, similar to ionic transport in other solid electrolytes. Although the band gap of Li3OCl exceeds 5 eV (point to good electronic stability), the metastable antiperovskite becomes susceptible to decomposition into Li2O2, LiCl and LiClO4 above an applied voltage of 2.5 V, suggesting that these compounds are most suited for low-voltage Li batteries.
 


 
 
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