[Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

[Bruce Ravel]

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 at 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/