[Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

Bindu R. binduiuc at yahoo.co.in
Thu Feb 28 23:06:28 CST 2008


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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