[Ifeffit] No shift in XANES absorption peak
Qingying Jia
qjia at hawk.iit.edu
Mon Jun 11 20:41:07 CDT 2018
Hi Disha,
For such a huge shit of bond distance, the corresponding lattice constant
change should be readily seen by XRD. It will also shift the XANES edge
slightly.
Regards,
On Mon, Jun 11, 2018 at 10:58 AM, Disha Gupta <dsha.91 at gmail.com> wrote:
> Dear Claudia, Qingying Jia, Matt
>
> Thank you so much for your responses :)
>
> The shift in bond length I see is almost around 0.1-0.12 Angstrom, which
> is not small enough to ignore. I think the coordination might be changing,
> if not the oxidation state. I will redo the Artemis calculations with N as
> a variable again to see if that helps. Because keeping my N constant
> actually gave me pretty low Debye-Waller values and R factor was also below
> 5% so I was assuming the fits were reliable.
>
> I was also thinking maybe Mn is undergoing partial oxidation, however, in
> bulk we do not see that change in the main XANES absorption peak. I am not
> sure if that can be a possibility.
>
> Thanks a lot again!
> Kind Regards
> Disha
>
>
> Disha Gupta
> Graduate Student
> School of Materials Science and Engineering
> Nanyang Technological University (NTU), Singapore
> +65 84087404
> DISHA001 at e.ntu.edu.sg
>
>
> On Mon, Jun 11, 2018 at 10:14 PM, <ifeffit-request at millenia.
> cars.aps.anl.gov> wrote:
>
>> Send Ifeffit mailing list submissions to
>> ifeffit at millenia.cars.aps.anl.gov
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> or, via email, send a message with subject or body 'help' to
>> ifeffit-request at millenia.cars.aps.anl.gov
>>
>> You can reach the person managing the list at
>> ifeffit-owner at millenia.cars.aps.anl.gov
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Ifeffit digest..."
>>
>>
>> Today's Topics:
>>
>> 1. Re: Demeter on Windows 10 does not work (sikolen)
>> 2. Re: No shift in XANES absorption peak (Claudia Schnohr)
>> 3. Re: No shift in XANES absorption peak (Qingying Jia)
>> 4. Re: Demeter on Windows 10 does not work (Matt Newville)
>> 5. Re: No shift in XANES absorption peak (Matt Newville)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Mon, 11 Jun 2018 13:39:03 +0200
>> From: sikolen <sikolen at jinr.ru>
>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>> Subject: Re: [Ifeffit] Demeter on Windows 10 does not work
>> Message-ID: <f70651f521390af9595e52ea564ba769 at jinr.ru>
>> Content-Type: text/plain; charset=UTF-8; format=flowed
>>
>> Thanks Kathy,
>>
>> It seems the problem is really with the wrong path... Now I see how to
>> fix it.
>>
>> Vadim
>>
>>
>> On 2018-06-08 17:07, Kathy Dardenne wrote:
>> > Dear Vadim,
>> >
>> > I am running myself Demeter 0.9.26, 64bit under win10 and do not have
>> > such
>> > trouble. But your description is similar to the problem occurring with
>> > the
>> > previous release of Demeter 0.9.26 pre2 (old path for gnuplot
>> > executable in
>> > ini file leading the same effect), did you download the actual version
>> > for
>> > Demeter 0.9.26? this later trouble is fixed and Demeter runs smoothly
>> > with
>> > win7 and win10.
>> >
>> > Kathy
>> >
>> > -----Message d'origine-----
>> > De?: Ifeffit <ifeffit-bounces at millenia.cars.aps.anl.gov> De la part de
>> > sikolen
>> > Envoy??: vendredi 25 mai 2018 10:01
>> > ??: ifeffit at millenia.cars.aps.anl.gov
>> > Objet?: [Ifeffit] Demeter on Windows 10 does not work
>> >
>> >
>> > Dear all,
>> >
>> > I've just changed my loving Windows-7 to the new Windows-10. I've
>> > installed
>> > Demeter (v.0.9.26, 64-bit), but it does not work: cmd-Windows appears
>> > for
>> > the a couple of seconds and disappears forever. Is it already known
>> > problem
>> > of the OS? Sorry, may be this question already appeared here, I just
>> > missed
>> > it.
>> >
>> > Vadim
>> > --
>> > ***********************************
>> > Dr. Vadim Sikolenko
>> > Senior Scientist
>> > Frank Laboratory of Neutron Physics
>> > Vadim.Sikolenko at jinr.ru
>> > Skype: svadimm
>> > **********************************
>> > _______________________________________________
>> > Ifeffit mailing list
>> > Ifeffit at millenia.cars.aps.anl.gov
>> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>> >
>> >
>> > _______________________________________________
>> > Ifeffit mailing list
>> > Ifeffit at millenia.cars.aps.anl.gov
>> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>>
>> --
>> ***********************************
>> Dr. Vadim Sikolenko
>> Senior Scientist
>> Frank Laboratory of Neutron Physics
>> Vadim.Sikolenko at jinr.ru
>> Skype: svadimm
>> **********************************
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Mon, 11 Jun 2018 14:56:22 +0200
>> From: Claudia Schnohr <c.schnohr at uni-jena.de>
>> To: ifeffit at millenia.cars.aps.anl.gov
>> Subject: Re: [Ifeffit] No shift in XANES absorption peak
>> Message-ID:
>> <20180611145622.Horde.4UvsqRy3fmqp-P5XNJL1uln at webmail.uni-jena.de
>> >
>> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>>
>>
>> Dear Disha,
>>
>> In principle, yes, there can be a change of bond length without a
>> notable change of the XANES. But it also depends on how large the bond
>> length changes are that you observe.
>>
>> I have studied a lot of semiconductor alloys, for example (In,Ga)P or
>> Cu(In,Ga)Se2 where the Ga and In atoms share the same lattice site.
>> They are always coordinated to four P or Se atoms, respectively, but
>> the bond lengths change by 0.02 to 0.03 A because the size of the unit
>> cell changes with In/Ga ratio. At the same time, the Ga and In XANES
>> is completely unaffected by a change of the In/Ga ratio. If you are
>> interested in this, you may have a look at Phys. Rev. B 85, 245204
>> (2012), J. Appl. Phys. 116, 093703 (2014), or Appl. Phys. Rev. 2,
>> 031304 (2015).
>>
>> This is just to say that, yes, in some special cases you can have a
>> change of bond length without a change of XANES. There can be lot's of
>> other things going on, too :)
>>
>> Cheers, Claudia
>>
>>
>>
>> ----- Nachricht von Disha Gupta <dsha.91 at gmail.com> ---------
>> Datum: Mon, 11 Jun 2018 18:29:49 +0800
>> Von: Disha Gupta <dsha.91 at gmail.com>
>> Antwort an: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl
>> .gov>
>> Betreff: Re: [Ifeffit] No shift in XANES absorption peak
>> An: ifeffit at millenia.cars.aps.anl.gov
>>
>>
>> > Dear Dr Carlo
>> >
>> > The edges are almost identical. The pre-edge intensity change isn't that
>> > significant I feel. I did the Artemis fittings with the coordination
>> > numbers fixed. Maybe I can try varying the coordination numbers and see
>> if
>> > it gives a different result.
>> > I have attached the images of the pre-edge and main peak.
>> >
>> >
>> >
>> >
>> >
>> > Thanks and Regards
>> > Disha
>> >
>> >
>> >
>> >
>> > From: Carlo Segre <segre at iit.edu>
>> > Date: Mon, Jun 11, 2018, 12:34
>> > Subject: Re: [Ifeffit] No shift in XANES absorption peak
>> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>> >
>> >
>> >
>> > Hi Disha:
>> >
>> > it would be good to see the XANES you are referring to. Are the edges
>> > identical or do they change but not shift significantly? Is the
>> > coordination number also constant? Generally, the bond distance will
>> > change with oxidation state if the coordination number is constant but
>> if
>> > the coordination number changes, then there could be a change in bond
>> > length too.
>> >
>> > Cheers,
>> >
>> > Carlo
>> >
>> >
>> > On Mon, 11 Jun 2018, Disha Gupta wrote:
>> >
>> >> Dear All
>> >>
>> >> Firstly, I would like to say sorry if I have missed out on this
>> discussion
>> >> before but it would be great if you could help me out.
>> >> I have been analyzing some Mn K-edge XAS data for some battery
>> materials.
>> >> While the XANES data shows no shift in the main absorption peak which
>> > means
>> >> that there is no oxidation change happening, however, when I am fitting
>> > the
>> >> data in Artemis, I can see a shift in the bond lengths suggesting an
>> >> oxidation change. Is it possible that bond lengths change even though
>> > XANES
>> >> spectra show no change?
>> >>
>> >>
>> >> Thank you and Kind Regards
>> >> Disha
>> >>
>> >
>> > --
>> > Carlo U. Segre -- Duchossois Leadership Professor of Physics
>> > Interim Chair, Department of Chemistry
>> > Director, Center for Synchrotron Radiation Research and Instrumentation
>> > Illinois Institute of Technology
>> > Voice: 312.567.3498 Fax: 312.567.3494
>> > segre at iit.edu http://phys.iit.edu/~segre segre at debian.org
>> > _______________________________________________
>> > Ifeffit mailing list
>> > Ifeffit at millenia.cars.aps.anl.gov
>> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>> >
>> > Disha Gupta
>> > Graduate Student
>> > School of Materials Science and Engineering
>> > Nanyang Technological University (NTU), Singapore
>> > +65 84087404
>> > DISHA001 at e.ntu.edu.sg
>> >
>> >
>> > On Mon, Jun 11, 2018 at 11:34 AM, Disha Gupta <dsha.91 at gmail.com>
>> wrote:
>> >
>> >> Dear All
>> >>
>> >> Firstly, I would like to say sorry if I have missed out on this
>> discussion
>> >> before but it would be great if you could help me out.
>> >> I have been analyzing some Mn K-edge XAS data for some battery
>> materials.
>> >> While the XANES data shows no shift in the main absorption peak which
>> means
>> >> that there is no oxidation change happening, however, when I am
>> fitting the
>> >> data in Artemis, I can see a shift in the bond lengths suggesting an
>> >> oxidation change. Is it possible that bond lengths change even though
>> XANES
>> >> spectra show no change?
>> >>
>> >>
>> >> Thank you and Kind Regards
>> >> Disha
>> >>
>>
>>
>> ----- Ende der Nachricht von Disha Gupta <dsha.91 at gmail.com> -----
>>
>>
>>
>> --
>> PD Dr. Claudia S. Schnohr
>> Institut f?r Festk?rperphysik
>> Friedrich-Schiller-Universit?t Jena
>> Max-Wien-Platz 1
>> D-07743 Jena
>> Germany
>>
>> Tel: +49 3641 947333
>> Fax: +49 3641 947302
>>
>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Mon, 11 Jun 2018 09:59:23 -0400
>> From: Qingying Jia <qjia at hawk.iit.edu>
>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>> Subject: Re: [Ifeffit] No shift in XANES absorption peak
>> Message-ID:
>> <CAJR6HVQPT6q_1_PhFNB2+mqWuZf+YjgqvJpYeaWg5j=h30Zp8w at mail.gm
>> ail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>>
>> Hi Disha,
>>
>> The shift in bond distance in this case, is not necessarily associated
>> with the change of oxidation state. It can be simply caused by the
>> insertion/removal of Li/Na or whatever depending on your battery type
>> during the charge/discharge, which sometimes changes the oxidation state
>> of
>> Mn slightly, sometimes doesn't.
>>
>> Regards,
>>
>> On Sun, Jun 10, 2018 at 11:34 PM, Disha Gupta <dsha.91 at gmail.com> wrote:
>>
>> > Dear All
>> >
>> > Firstly, I would like to say sorry if I have missed out on this
>> discussion
>> > before but it would be great if you could help me out.
>> > I have been analyzing some Mn K-edge XAS data for some battery
>> materials.
>> > While the XANES data shows no shift in the main absorption peak which
>> means
>> > that there is no oxidation change happening, however, when I am fitting
>> the
>> > data in Artemis, I can see a shift in the bond lengths suggesting an
>> > oxidation change. Is it possible that bond lengths change even though
>> XANES
>> > spectra show no change?
>> >
>> >
>> > Thank you and Kind Regards
>> > Disha
>> >
>> > _______________________________________________
>> > Ifeffit mailing list
>> > Ifeffit at millenia.cars.aps.anl.gov
>> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>> >
>> >
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachme
>> nts/20180611/8c2ec844/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Mon, 11 Jun 2018 09:05:25 -0500
>> From: Matt Newville <newville at cars.uchicago.edu>
>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>> Subject: Re: [Ifeffit] Demeter on Windows 10 does not work
>> Message-ID:
>> <CA+7ESborfschG-Ufvz6WE0APVw3=9LBSGj202B9v6Pcf39KRYA at mail.gm
>> ail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Hi Vadim,
>>
>> On Mon, Jun 11, 2018 at 6:39 AM sikolen <sikolen at jinr.ru> wrote:
>>
>> > Thanks Kathy,
>> >
>> > It seems the problem is really with the wrong path... Now I see how to
>> > fix it.
>> >
>> >
>> ?Can you please let us know which path was wrong and what you did? Your
>> solution might be helpful to others....
>>
>> Thanks,
>>
>> --Matt
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachme
>> nts/20180611/6d441ebc/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Mon, 11 Jun 2018 09:12:51 -0500
>> From: Matt Newville <newville at cars.uchicago.edu>
>> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>> Subject: Re: [Ifeffit] No shift in XANES absorption peak
>> Message-ID:
>> <CA+7ESboo9DRJ-5mTnfokzOGpo3vjxr6mc1zMYGDBnQgpqVfrqQ at mail.
>> gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>>
>> Hi Disha,
>>
>> How big are the distance changes you are seeing? Like Carlo mentioned,
>> there is a close connection between the set of (bond distance,
>> coordination
>> number, valence). See, for example, the very successful Bond Valence
>> Model (https://en.wikipedia.org/wiki/Bond_valence_method). But in an
>> abstract sense, coordination number and valence are discrete, while values
>> for bond distance are continuous. So, there is some range of bond
>> distances over which the valence does not change
>>
>> --Matt Newville
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachme
>> nts/20180611/bf25b580/attachment.html>
>> -------------- next part --------------
>> A non-text attachment was scrubbed...
>> Name: image.png
>> Type: image/png
>> Size: 68624 bytes
>> Desc: not available
>> URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachme
>> nts/20180611/bf25b580/attachment.png>
>> -------------- next part --------------
>> A non-text attachment was scrubbed...
>> Name: image.png
>> Type: image/png
>> Size: 88702 bytes
>> Desc: not available
>> URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachme
>> nts/20180611/bf25b580/attachment-0001.png>
>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>> Ifeffit mailing list
>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>>
>>
>> ------------------------------
>>
>> End of Ifeffit Digest, Vol 184, Issue 9
>> ***************************************
>>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20180611/3350dbe9/attachment-0001.html>
More information about the Ifeffit
mailing list