Hi Scott and Bruce, In continuation with earlier email, here, I am just briefing the observation on the analyzing systems. In my case, reference sample (bulk YbVO4) itself takes large second so2 with huge uncertainty(2.04 +/- 1.36) to get a satisfactory fit. Further, this parameter is found to correlate with ss1 and delc (a parameter to define the movement of atoms in c direction). Among two, the former parameter (ss1) strongly correlate with so2 and take value below 1 and large so2, for using ss1 as fixed and free parameter, respectively. This large value of so2 cannot be controlled with the used model. Also, I have tried to fit the curve with fixed so2 i.e., below 1 but leads to unsatisfactory fit. After considering your suggestion and closely look into second so2, i have concluded the following: Since, so2 is used as a normalization parameter and with the available uncertainty, i would consider the obtained number as reasonable value to normalize the unknown to calculate the CN in other systems. Is this good strategy to proceed to calculate the CN? and later to describe the trend on obtained parameters? Regards, Raj On 4 January 2017 at 12:38, wrote:

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Today's Topics:

1. Re: Ifeffit Digest, Vol 167, Issue 2 (Raj kumar) 2. Re: Ifeffit Digest, Vol 167, Issue 2 (Bruce Ravel) 3. Re: Ifeffit Digest, Vol 167, Issue 2 (Raj kumar)

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Message: 1 Date: Tue, 3 Jan 2017 21:32:51 +0100 From: Raj kumar To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Ifeffit Digest, Vol 167, Issue 2 Message-ID: Content-Type: text/plain; charset="utf-8"

Hi Scott,

Thank you very much for your prompt response. EXAFS measurement was done after the XRD characterization. From XRD, it is confirmed that there is no side phase formation and contamination. Hence, i guess the heavier element role could be avoided here.

Split distances could be the reason??. The following is the method, i have opted for modelling the obtained curve. Since YbVO4 is zircon structure, i have constrained distance in paths 3, 8 and 9 with the pre-structural info and let other distances vary with regular mathematical expression alpha*Reff. am i doing wrong here? Before this, I have tried alpha*Reff for all paths but fit failed miserably for multi-shells.

Regards, Raj

On 3 January 2017 at 19:00, wrote:

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Today's Topics:

1. Re: Problem with large so2 (Scott Calvin)

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Message: 1 Date: Tue, 3 Jan 2017 09:59:18 -0600 From: Scott Calvin To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Problem with large so2 Message-ID: <3EF5E209-7681-49C6-9713-4BBF34C619A5@gmail.edu> Content-Type: text/plain; charset="utf-8"

Hi Raj,

I haven?t looked at your files, but the kinds of results you are describing often indicate the model you are using beyond the first shell is incorrect. It may be that it has the wrong elements (e.g., heavier elements are present than what you modelled) or that the model includes split distances when in reality the compound is more symmetric.

In short, no, the high second S02 does not make sense (although it would be good to know the uncertainties).

Best, Scott Calvin Lehman College of the City University of New York

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On Jan 3, 2017, at 9:38 AM, Raj kumar wrote:

Dear All,

I have been trying to fit EXAFS signal of YbVO4 both in bulk and nanoparticles form. Here, I would like to estimate so2 from bulk (reference) and subsequently use the number, as normalization parameter, to calculate the co-ordination number in all nanoparticles. Nanoparticles were synthesized by solution route. From our earlier understanding on the synthesis, in some cases, Yb may or may not completely involve in reaction. Therefore, I except Yb in two environments, one surrounded by mere oxygen (in precise oxygen-Hydrogen; due to disorder one may expect a single peak) and another one in YbVO4 environment. With this info and for reasonable fit, I have used two so2 as free parameters for N: one for first shell (oxygen at two distances) and another for rest other shells. If I use single so2, I obtain the value of around 0.92 with unsatisfactory fit whereas the fit seems plausible with two so2 i.e., 0.75 and 2.2, respectively. Using the same strategy, I could successfully fi! t the nanoparticles again with large second so2 (1.79). From literature and IFEFFIT earlier discussion, i understood that so2 should be between 0.8-1.2 value. Here, I would like to know, does this huge second so2 value makes sense? is the obtained so2 value can be used to calculated coordination number for unknown? Further, i have attached my worked files with this message.

Regards,

Raj

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