[Ifeffit] EXAFS fitting method
"Dr. Dariusz A. Zając"
kicaj at ifj.edu.pl
Sun Jan 30 06:06:38 CST 2011
not in all cases you can get (or get full) crystal structure from
database. Then, additional EXAFS experiments can be helpful. Of course,
you can also imagine more situation, as doping, vacancies or
substitutions, etc. You can also try to create crystal model without XRD
Please, do not forget that EXAFS is the element selective method, and
probes the structure locally.
Answering the third question - if you have EXAFS data, and model of
crystallographic structure you can compare both, and if it is needed
adjust/model the structure to get better agreement. If you use know
structure from another compound you should be sure that you have
replaced elements according to elements, ocupancy and positions in your
W dniu 11-01-30 09:23, Abhijeet Gaur pisze:
> Hi all,
> As I understand, the EXAFS fitting procedure using Artemis,
> for generating a theoretical model requires the crystal structure
> parameter like space group, cell parameters and _specially_ _atom
> coordinates_ etc. For this we have to perform XRD measurements of
> single crystals of the samples. I have some questions
> (1) In case we dont have the XRD data of a sample then how can the EXAFS
> analysis be done of that sample?
> (2) If we have already performed the XRD on the sample then by doing
> EXAFS what additional information are we getting ?
> (3) If the answer to the first question is that - *use the crystal
> structure of a *
> * similar sample,* then what are the conditions under which we
> can use the
> known crystal structure of one sample for other samples ?
> Thanks in advance
> Abhijeet Gaur
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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