[Ifeffit] 8 coordination crystal

Bruce Ravel bravel at bnl.gov
Tue Sep 15 15:38:38 CDT 2009


The feature in Artemis you are making reference to is a tool for
quickly generating theory that is valid only to analyze the first
coordination shell.  It automates the process of having Feff generate
something that can reasonably be used to fit the first shell and only
the first shell.

If you actually know something about your crystal structure, you are
much better off starting with the known crystal structure and running
Feff on that.

There is not a well organized user manual at this time for Artemis,
but a small amount of searching on http://xafs.org/ will turn up
plenty of examples and other useful things.


On Tuesday 15 September 2009 03:24:28 pm mohamed sobhy wrote:
> Dear
> I am trying to simulate CeO2 crystal lattice but I found that in Artemis
> documentations the following
> Currently the following coordination geomatries are available:
> * 4-coordinate crystal
> * 6-coordinate crystal
> * octahedral molecule
> * tetrahedral molecule
> * square-planar molecule
> CeO2 has coordination no of 8, so what is the meaning of that
> Also is there any manual or working examples for Artemis
> Thnaks
> Mohamed


 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/

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