[Ifeffit] Mn3O4 EXAFS fitting

fred.mosselmans at diamond.ac.uk fred.mosselmans at diamond.ac.uk
Mon Jun 1 04:07:14 CDT 2015

Dear Kug-Seung 

Your main initial problem is you didn't understand the structure of Mn3O4. It is a spinel with two Mn sites one octahedral and one tetrahedral. You need to consider both sites to have a chance of fitting, and set multiplication factors on the relative amps in the ratio. It has 1/3 tetrahedral sites and 2/3 octahedral. You need to do the feff calculation twice with each site as the core atom.
In the attached project I have done this. You then end up with a lot of paths so to try to restrict the no of variables I have made several of sigma squared to be the same.  I am sure this model could be improved upon but  I wanted to show you how to get going in fitting the structure. In theory as the Mn tetrahedral site and octahedral sites are different oxidations states they might (should) have different E0s as well but with a limited data range this gets hard to test properly.

Best wishes
Fred Mosselmans

Message: 1
Date: Mon, 01 Jun 2015 15:59:40 +0900
From: ??? <lks3006 at postech.ac.kr>
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Mn3O4 EXAFS fitting
Message-ID: <1433141980110.23146.postech at postech.ac.kr>
Content-Type: text/plain; charset="us-ascii"

An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150601/4ec8a237/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Mn3O4.fpj
Type: application/octet-stream
Size: 1569403 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150601/4ec8a237/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Mn3O4.prj
Type: application/octet-stream
Size: 27599 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150601/4ec8a237/attachment-0001.obj>


Ifeffit mailing list
Ifeffit at millenia.cars.aps.anl.gov

End of Ifeffit Digest, Vol 148, Issue 1

This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail.
Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. 
Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message.
Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

-------------- next part --------------
A non-text attachment was scrubbed...
Name: artemismn3o4.fpj
Type: application/octet-stream
Size: 584138 bytes
Desc: artemismn3o4.fpj
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150601/5d17a58d/attachment.obj>

More information about the Ifeffit mailing list