Hi Taehoon: There are probably several ways of doing the modeling but it all depends critically on what question you are trying to answer. Once you have identified this, the modelling path will become clearer. In general though, yes, you can make two ATOMS models and use paths from both. Carlo On Mon, 29 Jul 2013, Taehoon Kim wrote:

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

-- Carlo U. Segre -- Duchossois Leadership Professor of Physics Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://phys.iit.edu/~segre segre@debian.org

Yes Taehoon, that is the right approach. Just multiply the S02 of each path by the ratio of that phase that is present. For example, the S02 field for a path from one phase might read "amp * x" where amp is the overall S02 and x is as you specified below. Then the S02 field for paths from the other phase would be "amp * (1-x)". --Scott Calvin Sarah Lawrence College On Jul 29, 2013, at 10:49 AM, Taehoon Kim mailto:lucky.hoon@yahoo.co.uk> wrote: 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