[Ifeffit] Atoms & Feff of cofe2o4

[Tai-Yen Chen]

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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