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<p>if you look at the wikipedia page of Ag2O
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Silver_oxide">https://en.wikipedia.org/wiki/Silver_oxide</a></p>
<p>you see that the structure is actually SC in the sense that
Oxygens occupy a BCC lattice while the Ag atoms form an FCC
lattice.</p>
<p>in unit of alat the 6 atoms in of Ag2O should be in</p>
<p>ATOMIC_POSITIONS [alat]</p>
<p>O 0.25 0.25 0.25</p>
<p>O 0.75 0.75 0.75</p>
<p>Ag 0.00 0.00 0.00</p>
<p>Ag 0.50 0.50 0.00</p>
<p>Ag 0.00 0.50 0.50</p>
<p>Ag 0.50 0.00 0.50</p>
<p>I guess you want one of the 6 Silver terhahedra sites not
occupied by Oxygens</p>
<p>any site with two 0.25 and one 0.75 or two 0.75 and one 0.25
should work. I think they are all equivalent</p>
<p>HTH<br>
</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 19/03/24 18:30, MOSES NTSIFUL wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAPo4aDj1O4-nFYwYkUOzS79Rm1CU6GG-NYxM0YTVzVF+FSyoMg@mail.gmail.com">
<div dir="ltr">
<div><span class="gmail-">I want to model Na-Ag2O using Quantum
Espresso, therefore I seek assistance in determining the
atomic position of the metallic element, sodium(Na), at the
Tetrahedral Interstitial Site (TIS) within the bcc structure
of Ag2O. Could someone provide guidance on how to accurately
position the element at the TIS?</span><span class="gmail-block gmail-mt-md"></span> <br>
</div>
<div><span class="gmail-">Thank you for your help.</span><span class="gmail-block gmail-mt-md"></span>
<span class="gmail-"><br>
</span></div>
<div><span class="gmail-"><br>
</span></div>
<div><span class="gmail-">Best regards,</span><span class="gmail-"></span></div>
<div><span class="gmail-"></span></div>
<span class="gmail-">
</span><span class="gmail-">Moses Ntsiful</span></div>
<br>
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