Dear all,
Happy New Year!
I am dealing with the fitting of NaMn0.3Fe0.4Ni0.3O2 second shell.
I have Mn, Ni, and Fe at 2.9772Å and Na at 3.1859Å, showing only one shell. If I use any of the transition metals (dZ <5) for fitting the second coordination shell. fitting is fine, but when I introduce the Na path, the fitting has no sense, CN_Na grows and also its error.
Even including Na, I have Nvary = 10 and Ninp = 13.98, so I am getting out of ideas and nothing helpful in the ifeffit Archive until now.
Is there any strategy for dealing with mixed second coordination shells? I am attaching the file exported from Larch and the cif file.
Best regards.


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Eugenio H. OTAL
Assistant Professor
Dept. of Materials Chemistry
Shinshu University
4-17-1 Wakasato, Nagano 380-8553, JAPAN
eugenio_otal@shinshu-u.ac.jp
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