Hi Carlo Thank you very much for your answer! If you say it is sufficient to use dk=0.05, that means I would be able to collect a full EXAFS spectra (k=0 to 12) in only 250 datapoints? That would save us a lot of time! Best, Julian -----Ursprüngliche Nachricht----- Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] Im Auftrag von Carlo Segre Gesendet: Sonntag, 6. Mai 2018 01:07 An: XAFS Analysis using Ifeffit Betreff: Re: [Ifeffit] Energy Resolution Hi Julian: With an edge energy of 543 eV, your monochromator resolution should be at least 0.1 eV. If you are interested in XANES, you need to take data at this resolution or maybe even better. ONce past the edge, there is no need to keep that step size. If your beamline permits an EXAFS-type step scan with steps in k-space, you want to use a dk of 0.05 which is what IFEFFIT interpolates to. Smaller step sizes are not really useful. Carlo On Sat, 5 May 2018, Julian Ehwald wrote:

Dear all,

This might be a very general question, but: I was wondering what energy resolution you typically use at beamlines to obtain your raw data for exafs. Since we have limited Beamtime only and other experiments that we want to carry out, I was wondering what kind of resolution is common. Or differently: Is it predictable what happens if I for example change from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV above Oxygen K, if that is of relevance.

Best, Julian

-- 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@iit.edu http://phys.iit.edu/~segre segre@debian.org _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Hi Rob, Thank you for your answer. I am aware of this problem, however they want me to try anyway so I’ll do my best and hope to get at least to k=10.5 or something. Anyway, I have completely different question as well: I just started using Artemis, and have a question regarding the amplitude reduction factor: I use different So^2 for different elements, correct? If I start fitting and have paths involving the same kind of atom but once at distance 2A, and once maybe 3A, is this then the same So^2 or am I supposed to model the behaviour of So^2 somehow? Similar for \Delta R: If I don’t have a nice simple cubic structure and can’t use isotropic expansion similar like alpha*R_eff, what would be a smart(or physically correct) way to connect \Delta R (as well as sigma^2) for the same element for different distances? The material I am looking at is Li2O2 and Li2IrO3, which don’t have a very simple structure. I am aware that maybe I am asking a bit much, but if you could help me in any way I would be very delighted. Best, Julian Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] Im Auftrag von Robert Meulenberg Gesendet: Mittwoch, 9. Mai 2018 14:55 An: XAFS Analysis using Ifeffit Betreff: Re: [Ifeffit] Energy Resolution Julian, Keep in mind that to get to k=12, you will need to go out to ~1100 eV. At these energies, you will encounter just about every 1st row transition metal L edge, and a handful of other M-edges for heavier elements. So if you have anything else in your sample, EXAFS will probably not be possible. That is usually why people don't try to do EXAFS analysis at the soft x-ray energies. Regards, Rob Robert W. Meulenberg Associate Professor of Physics Laboratory for Surface Science and Technology Department of Physics and Astronomy University of Maine Orono, ME 04469 phone: 207-581-2245 email: robert.meulenberg@maine.edu mailto:robert.meulenberg@maine.edu On Wed, May 9, 2018 at 3:24 AM, Julian Ehwald mailto:jehwald@gmail.com > wrote: Hi Carlo Thank you very much for your answer! If you say it is sufficient to use dk=0.05, that means I would be able to collect a full EXAFS spectra (k=0 to 12) in only 250 datapoints? That would save us a lot of time! Best, Julian -----Ursprüngliche Nachricht----- Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov mailto:ifeffit-bounces@millenia.cars.aps.anl.gov ] Im Auftrag von Carlo Segre Gesendet: Sonntag, 6. Mai 2018 01:07 An: XAFS Analysis using Ifeffit mailto:ifeffit@millenia.cars.aps.anl.gov > Betreff: Re: [Ifeffit] Energy Resolution Hi Julian: With an edge energy of 543 eV, your monochromator resolution should be at least 0.1 eV. If you are interested in XANES, you need to take data at this resolution or maybe even better. ONce past the edge, there is no need to keep that step size. If your beamline permits an EXAFS-type step scan with steps in k-space, you want to use a dk of 0.05 which is what IFEFFIT interpolates to. Smaller step sizes are not really useful. Carlo On Sat, 5 May 2018, Julian Ehwald wrote:

Dear all,

This might be a very general question, but: I was wondering what energy resolution you typically use at beamlines to obtain your raw data for exafs. Since we have limited Beamtime only and other experiments that we want to carry out, I was wondering what kind of resolution is common. Or differently: Is it predictable what happens if I for example change from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV above Oxygen K, if that is of relevance.

Best, Julian

-- 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@iit.edu mailto:segre@iit.edu http://phys.iit.edu/~segre segre@debian.org mailto:segre@debian.org _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@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@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Hi Julian: I would be happy to help with this. Let me answer briefly on the list and afterward, if you like, just contact me privately and we can discuss in more depth. S02 is a property of the absorbing atom and is due to the change in electronic energy levels because of the present of a core hole after the photoabsorption event. It is usually considered to be transferable from material to material with the same element because it is really a local property. However, in practice it does depend on the type of compound you are measuring and the beamline as well as the type of measurement you are making (transmission, fluorescence). All of these factors can masquerade a amplitude reduction factor. What I do in practice is to measure a standard which has the same local environment and fit the EXAFS with the known structure to extract an S02 which I then use transferably. As for your question about delta R. If your EXAFS cannot be fit using an isotropic expansion model (not always the best way anyway) then you most likely need to make the delta R parameters independent. There is absolutely no reason to correlate a shorter path with a longer path even if it is the same element, unless you are using a known structure model out of which you are trying to extract specific parameters. Hope this helps. Carlo On Thu, 10 May 2018, Julian Ehwald wrote:

Hi Carlo

Thank you for your answer. I have completely different question as well: I just started using Artemis, and have a question regarding the amplitude reduction factor: I use different So^2 for different elements, correct? If I start fitting and have paths involving the same kind of atom but once at distance 2A, and once maybe 3A, is this then the same So^2 or am I supposed to model the behaviour of So^2 somehow? Similar for \Delta R: If I don?t have a nice simple cubic structure and can?t use isotropic expansion similar like alpha*R_eff, what would be a smart(or physically correct) way to connect \Delta R (as well as sigma^2) for the same element for different distances? The material I am looking at is Li2O2 and Li2IrO3, which don?t have a very simple structure.

I am aware that maybe I am asking a bit much, but if you could help me in any way I would be very delighted.

Best, Julian

-----Ursprüngliche Nachricht----- Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] Im Auftrag von Carlo Segre Gesendet: Sonntag, 6. Mai 2018 01:07 An: XAFS Analysis using Ifeffit Betreff: Re: [Ifeffit] Energy Resolution

Hi Julian:

With an edge energy of 543 eV, your monochromator resolution should be at least 0.1 eV. If you are interested in XANES, you need to take data at this resolution or maybe even better. ONce past the edge, there is no need to keep that step size. If your beamline permits an EXAFS-type step scan with steps in k-space, you want to use a dk of 0.05 which is what IFEFFIT interpolates to. Smaller step sizes are not really useful.

Carlo

On Sat, 5 May 2018, Julian Ehwald wrote:

...

Dear all,

This might be a very general question, but: I was wondering what energy resolution you typically use at beamlines to obtain your raw data for exafs. Since we have limited Beamtime only and other experiments that we want to carry out, I was wondering what kind of resolution is common. Or differently: Is it predictable what happens if I for example change from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV above Oxygen K, if that is of relevance.

Best, Julian

-- 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@iit.edu http://phys.iit.edu/~segre segre@debian.org _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

-- 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@iit.edu http://phys.iit.edu/~segre segre@debian.org