Re: [Ifeffit] how to consider Jahn-Teller distortion? (Enyuan Hu)

Hello Enyuan, I am afraid that you are using LiCoO2, structure data base to fit your Fe structure (look like spinal). The feff calculation you did was completely at the Co edge. 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. Best wishes, Ditty On Tue, Aug 9, 2011 at 2:47 AM, wrote:

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1. how to consider Jahn-Teller distortion? (Enyuan Hu)

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Message: 1 Date: Mon, 8 Aug 2011 20:47:52 -0400 From: Enyuan Hu To: ifeffit Subject: [Ifeffit] how to consider Jahn-Teller distortion? Message-ID:

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Dear all,

I'm trying to fit the Fe K-edge EXAFS data and I appreciate that Fe in my sample mainly exists as Fe4+, which is associated with Jahn-Teller distortion. The one shell model that considers Fe residing in the standard octahedral apparently didn't give satisfactory result. I'm sorry that even though I found people do fitting considering Jahn-Teller distortion, I am still not aware of how to carry that out in Artemis. Can someone helps me to look at my fitting and give me some guidance on how to implement fitting that considers Jahn-Teller distortion in Artemis? Thank you.

-- Enyuan