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
Mohamed,
Are you trying to use the simple first shell analysis or is this from the
feff calculation? (an example project file to look at would be helpful)
You can find tutorials at
http://www.xafs.org/Tutorialshttp://www.xafs.org/Tutorialsthat will
guide you through both Athena and Artemis.
-Richard
On Tue, Sep 15, 2009 at 3:24 PM, mohamed sobhy
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
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
When trying to do ab initio fits of a material it's best to determine the actual crystal structure and generate an ATOMS input file from that. CeO2 structure: http://cst-www.nrl.navy.mil/lattice/struk/c1.html -Jason 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
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_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
-- Jason Gaudet Environmental Catalysis and Nanomaterials Laboratory Department of Chemical Engineering Virginia Tech 147B Randolph Hall Blacksburg, VA 24061 540-231-9371 jgaudet@vt.edu
Mohamed, 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. B 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@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/
participants (4)
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Bruce Ravel -
Jason Gaudet -
mohamed sobhy -
Richard Mayes