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<h4> Computational Study of Li Ion Electrolytes Composed of 
Li<sub>3</sub>AsS<sub>4</sub> Alloyed with Li<sub>4</sub>GeS<sub>4</sub> 
</h4> <p>
   Ahmad Al-Qawasmeh
        and N.A.W. Holzwarth<br />
      <a href="http://dx.doi.org/10.1149/2.1131609jes">
      Journal of the Electrochemical Society <b>163</b>, A2079-A2088 
(2016)</a> &nbsp;
      <a href="./LiAsGeS.pdf">Local copy</a><p>

<p> <hr></p>

First principles computational techniques are used to study properties 
of promising Li ion electrolytes, recently developed at Oak Ridge 
National Laboratory, based on alloys having the composition Li<sub>3 + 
x</sub>As<sub>1 − x</sub>Ge<sub>x</sub>S<sub>4</sub>. 
The crystal structure of pure Li<sub>3</sub>AsS<sub>4</sub> is found 
to be characterized by the Pmn2<sub>1</sub> space group. 
Based on modifications of 
this structure, reasonable models of the x = 1/4 and x = 1/3 alloys are 
found to be in good agreement with the experimental X-ray diffraction 
patterns and to be consistent with the measured trends in Li ion 
conduction. As a consequence of their Pmn2<sub>1</sub>-based structures, 
interstitial and interstitialcy mechanisms are found to be important for 
the Li ion conduction processes in these systems. <p>

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