You should start by reading S. Calvin et al, Phys. Rev. B 66, 224405 (2002) and question 14 at http://cars9.uchicago.edu/iffwiki/FAQ/FeffitModeling
B On Tuesday 22 January 2008 18:21:50 Tai-Yen Chen wrote: > Dear all > I have one question about crystal structure > construction: > our lab want to simulate exafs spectrum of CoFe2o4. For > the normal spinel structure, the Co is at the Td site and > Fe is at the Oh site. The number of ions (Co) in Td is > only half amount of the ions (Fe) in Oh site. However, the > case we are especially interested in is the inversed > spinel form (which means we want to put the Co2+ in the Oh > site). In this case, all the Td will be Fe, but the Oh > will be Co+Fe. How can I create the atom page to do the > theoretical calculation? > Thanks!! > > TaiYen Chen 979-739-7772 > Department of Chemistry > Texas A&M University > P.O. Box 30012 > College Station, TX 77842-3012 > > Visit us on the web at http://www.chem.tamu.edu > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- Bruce Ravel ------------------------------------ [EMAIL PROTECTED] 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/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit