Hello Enyuan,<div><br></div><div><div><br></div><div>I am afraid that you are using LiCoO2, structure data base to fit your Fe structure (look like  spinal).</div><div><br></div><div>The feff calculation you did was completely at the Co edge.</div>
<div><br></div><div>If you could re post your questions with modified feff calculation somebody could really help, I also need some input in this regards, as I myself might work in some batteries materials. </div><div><br>
</div><div>Best wishes,</div><div><br></div><div>Ditty</div><div><br></div><div> </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>   <br><br><div class="gmail_quote">On Tue, Aug 9, 2011 at 2:47 AM,  <span dir="ltr">&lt;<a href="mailto:ifeffit-request@millenia.cars.aps.anl.gov">ifeffit-request@millenia.cars.aps.anl.gov</a>&gt;</span> wrote:<br>
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Today&#39;s Topics:<br>
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   1. how to consider Jahn-Teller distortion? (Enyuan Hu)<br>
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Message: 1<br>
Date: Mon, 8 Aug 2011 20:47:52 -0400<br>
From: Enyuan Hu &lt;<a href="mailto:bearcharge@gmail.com">bearcharge@gmail.com</a>&gt;<br>
To: ifeffit &lt;<a href="mailto:ifeffit@millenia.cars.aps.anl.gov">ifeffit@millenia.cars.aps.anl.gov</a>&gt;<br>
Subject: [Ifeffit] how to consider Jahn-Teller distortion?<br>
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        &lt;CAJud35NE3wkcw4MgrYM+cPzDGjO3gAOp3uRzp9t1uzrypHk1=<a href="mailto:g@mail.gmail.com">g@mail.gmail.com</a>&gt;<br>
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Dear all,<br>
<br>
I&#39;m trying to fit the Fe K-edge EXAFS data and I appreciate that Fe in my<br>
sample mainly exists as Fe4+, which is associated with Jahn-Teller<br>
distortion. The one shell model that considers Fe residing in the standard<br>
octahedral apparently didn&#39;t give satisfactory result. I&#39;m sorry that even<br>
though I found people do fitting considering Jahn-Teller distortion, I am<br>
still not aware of how to carry that out in Artemis. Can someone helps me to<br>
look at my fitting and give me some guidance on how to implement fitting<br>
that considers Jahn-Teller distortion in Artemis? Thank you.<br>
<br>
--<br>
Enyuan<br>
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End of Ifeffit Digest, Vol 102, Issue 12<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Ditty Dixon<br>Institut für Materialwissenschaft<br>Technische Universität Darmstadt<br>Petersenstr. 23<br>64287 Darmstadt <br>Ph 00496151165498<br>
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