[Ifeffit] Question about mixed second coordination shell

[Otal Eugenio]

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.


(^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)

Eugenio H. OTAL
Assistant Professor
Dept. of Materials Chemistry
Shinshu University
4-17-1 Wakasato, Nagano 380-8553, JAPAN
eugenio_otal at shinshu-u.ac.jp
https://sites.google.com/view/zettsu-laboratory/news-updates

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