As is often the case, the FAQ may help. Look at question 14 at http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling B On Friday 29 February 2008 00:06:28 Bindu R. wrote:
Dear Bruce,
Could you please tell me if there is an option to do the EXAFS fitting for a compound having the absorbing atoms at two inequivalent crystallographic sites.
For example,
In Ca3Co2O6 compound, the Co ion occupies two inequivalent crystallographic sites with the Co1-O bond distance at 1.960 and Co2-O at 2.09 Ang.
How does one invoke the contribution of both the bond distances in the first shell fitting?
Best regards Bindu
Dr.Bindu R. Visiting Fellow DCMP&MS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Mobile-919892536830
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-- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/