[Ifeffit] Two-Phase EXAFS fitting

Taehoon Kim lucky.hoon at yahoo.co.uk
Mon Jul 29 09:49:44 CDT 2013


Dear users in Ifeffit forum,
 
I'm working at a cathode material represented by xLi2MnO3.(1-x)LiMO2 (M = Mn, Ni, and Co). This material can be described as a solid solution between Li2MnO3 and LiMO2. 
The main phase is the LiMO2 (M = Mn, Ni, and Co), which shows a trigonal crystal structure (R-3m). The integrated phase is the Li2MnO3, which exhibits a monoclinic structure (C2/m).
 
What would be the right way to perform the EXAFS fitting using Artemis for the multi-phase materials ?
 
I was thinking creating two crystal structure set using ATOMS, and perform feff calculation for each, and then choose scattering path from each atom set. I wonder whether this is an appropriate approach ? and how can I apply the ratio of each phase (let's say x is 0.6) in the fitting process ?
 
Thank you in advance !
 
Kind Regards
Taehoon
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