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Behavior of Li Guest in KNb(5)O(13) Host with One-Dimensional Tunnels and Multiple Interstitial Sites

  作者 Lu, YH; Goodenough, JB; Dathar, GKP; Henkelman, G; Wu, J; Stevenson, K  
  选自 期刊  CHEMISTRY OF MATERIALS;  卷期  2011年23-13;  页码  3210-3216  
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[摘要]Potassium niobium oxide (KNb(5)O(13)) exhibits multiple unoccupied interstitial sites in its crystal structure. In a lithiation/delithiation process, similar to 3.5 Li(+) ions can be inserted/extracted into/from these sites above 1.0 V vs Li/Li(+). Although there are two-dimensional tunnels in KNb(5)O(13), the experiment demonstrates that only a-axis tunnels have access to the electrolyte for the lithiation/delithiation process. The one-dimensional tunnels connect to multiple off-axis sites (4c, 4d, and 8e), which results in a polarization hysteresis in the potential profile of the lithiation/delithiation process. Using experimental and calculation methods, the study explains the polarization hysteresis with a proposed lithiation/delithiation process in KNb(5)O(13).

 
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