[Ifeffit] my problem

[Scott Calvin]

Hi Tadej,

I agree with the general drift of Anatoly's comment--this is what 
Shelly meant by saying it sounds like a tough problem! But I think it 
came off sounding a little more harsh than I suspect Anatoly meant it 
to be, particularly considering some of the systems he himself has 
examined! Anatoly's description is fair IF only a nearest-neighbor 
fit is performed. But it's possible that inequivalent sites have very 
different environments at greater Reff, particularly since niobium is 
so much heavier than oxygen! For example, there's been a lot of work 
done that shows that there is a screamingly large difference in the 
EXAFS spectra of A and B sites in the spinel structure (Vince Harris 
did a lot of this, for example). In such a case, Artemis is able to 
find the site occupancy without too much trouble, using a strategy 
such as Shelly explained.

Of course, =seven= freely-floating sites sounds likely to yield 
nonsense fits. It would help if you could use some physical intuition 
to try to simplify the problem, at least at first. Consider also 
using the "restraint" feature in Artemis/Ifeffit liberally in your 
early fits to keep the fit from wandering off into nonsensical territory.

--Scott Calvin
Sarah Lawrence College

At 12:14 PM 12/15/2005, Anatoly wrote:
>boundary="----_=_NextPart_001_01C6019A.F6711239"
>
>You cannot resolve these sites from EXAFS analysis. Even if you had 
>only 2 inequivalent sites of the same central atom with occupancies 
>N1 and N2, you would not be able to resolve N1 and N2 in the fit 
>because different Nb atoms would have similar environments (e.g., 4 
>and 6 oxygens), and they will have similar Nb-O distances around 
>each site. The best you can do is to try to fit the first nearest 
>neighbor peak as an average Nb-O contribution (if it is a well 
>isolated peak) and try to make use of sigma2 that may turn out to be 
>larger than in some well known Nb oxide reference that you should 
>analyze first.
>
>Anatoly
>
>Dear collegues,
>
>my name is Tadej Rojac and I'm writing from the Institute Jozef 
>Stefan in Ljubljana, Slovenia. I work in the Department of 
>electronic ceramics. Actually, I'm working on a EXAFS spectra with 
>Artemis. What I am trying to do is mainly to describe an EXAFS 
>spectrum with a model concerning the structure of Nb2O5. I'm working 
>togheter with prof. Iztok Arcon, who is a specialist in the field. 
>My main problem is that I have to do some suppositions. In fact 
>Nb2O5 structure is quite complicated. It is composed of seven 
>different Nb positions which I took into account using 7 feffs in 
>Artemis. I don't know the exact occupancies of the seven positions. 
>In order to make  the search easier I did at first a supposition 
>that all the occupancies must be positive, which is realistic. I set 
>this with the command "abs" in each feff file. Secondly, I need to 
>supose that the sum of all occupancies is 1. In that way the search 
>for the result is much easier, otherwise I get the sum greater than 
>one, which, for sure, is not the case. My question is how can I do 
>that? For example, if the occupancies are O1, O2, O3, O4, O5, O6 and 
>O7 and I define them with a starting value (let use say the same, so 
>1/7) than I can do O = O1+O2+O3+O4+O5+O6+O7. Finally I need to do O 
>=1, but here Artemis doesn't want to define the same parameter (O in 
>this case) twice. So, how can I insert the conditions, that the sum 
>of all the occupancies is 1, into Artemis? I hope you can help me.