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<h4> Li<sub>4</sub>SnS<sub>4</sub>: 
Simulations of Its Structure and Electrolyte Properties
</h4> <p>
        N.A.W. Holzwarth<br />
<a href="http://ecst.ecsdl.org/content/73/1/231.full.pdf+html">
       <i>  Electrochemical
        Society Transactions</i> <b>73</b> 231-240 (2016) </a> &nbsp;
      <a href="./IMLBman.pdf">Local copy</a><p>

<p> <hr></p>

First principles simulations show that the ground state crystal 
structure of Li<sub>4</sub>SnS<sub>4</sub> is isomorphous to 
Li<sub>4</sub>GeS<sub>4</sub>, in agreement with experiment, 
and having interstitial sites in void channels along the c-axis. 
The simulations also show that a slightly meta-stable structure
(Li<sub>4</sub>SnS<sub>4</sub>∗) is 
formed by moving Li ions from their central sites to the
interstitial positions, consistent with X-ray patterns resulting from
relatively low temperature synthesis methods. The simulations suggest 
that the Li<sub>4</sub>SnS<sub>4</sub>∗ material has favorable 
ion conducting properties.



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