Hi Otal,
I ran a quick FEFF simulation just to see what is present under that
second peak in the FT.
There are many more shells than just TM and Na...e.g.
There is significant multiple scattering and another backscattering peak
(Fe-O) at
3.6Angstroms. All of these are going to spread underneath that peak in
the FT. You might
also be getting some interference from the 4.07A MS stuff. It doesn't
seem a surprise that
just including TM and Na is giving problems.
What is your high-R cutoff? Have you tried including multiple-scattering
or that 4th backscattering
contribution?
cheers,
Robert
On 2024-01-09 12:06 a.m., Otal Eugenio wrote:
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_o...@shinshu-u.ac.jp <mailto:eugenio_o...@shinshu-u.ac.jp>
https://sites.google.com/view/zettsu-laboratory/news-updates
<https://sites.google.com/view/zettsu-laboratory/news-updates>
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