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
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-- 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/