[Ifeffit] AuPd CIF

[Jason Gaudet]

I don't think the CIF can be described any way other than as fractional
occupancy of the Au (or Pd) site, which ATOMS is not designed for.  For Au
L3 fitting of FCC alloys like this I would usually use ATOMS to make a FEFF
input file for Au, substitute every scatterer in the FEFF input with Pd,
and carefully combine the paths from the resulting FEFF calculations to fit
the data.  This has worked fairly well for my Pt and Pd catalysts
(reasonable results, useful accuracy).

Bruce wrote a workaround for dopants and alloys that should help you edit
the FEFF input correctly; from your message I'm not clear if you've already
seen it and/or that's what you're doing already.

http://cars9.uchicago.edu/ifeffit/Doped

-Jason

On Thu, Feb 23, 2012 at 8:39 AM, Kaiser, Julian <
julian.kaiser at helmholtz-berlin.de> wrote:

>  Hi Sven,
>
> thank's a lot. I think at the ICSD there are no cif files free available,
> right? I couldn't find some. The structure of Au and Pd is quite similar.
> I've already created a CIF by changing Au to Pd atoms in the CIF but I
> don't know if I did it right, so I'm just looking for another official CIF
> to check it .
>
> Best regards,
> Julian
>
>  ------------------------------
> *Von:* ifeffit-bounces at millenia.cars.aps.anl.gov [
> ifeffit-bounces at millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M.
> Schroeder [sven.schroeder at gnomikos.com]
> *Gesendet:* Mittwoch, 22. Februar 2012 17:50
> *Bis:* 'XAFS Analysis using Ifeffit'
> *Betreff:* Re: [Ifeffit] AuPd CIF
>
>   Hi Julian
>
>
>
> There are several (Au)x(Pd)y alloy structures in the ICSD (Inorganic
> Crystal Structure Database) of FIZ Karlsruhe… If I remember correctly the
> space group for AuPd (x =1 and y = 1) is FM3-M, so you may in fact be able
> to generate a file by yourself…
>
>
>
> *From:* ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:
> ifeffit-bounces at millenia.cars.aps.anl.gov] *On Behalf Of *Kaiser, Julian
> *Sent:* 22 February 2012 16:32
> *To:* ifeffit at millenia.cars.aps.anl.gov
> *Subject:* [Ifeffit] AuPd CIF
>
>
>
> Dear ifeffit-list members,
>
> I'm looking for an AuPd CIF (crystal information file). I couldn't find
> one at the Crystallography Oben Database (www.crystallography.net) or at
> the mailing-list archive. I've seen measurements at AuPd-foil published, so
> I think there meight also exist an CIF. Would be nice, if someone could
> give me a hint.
>
> Thanks for your kind help,
> Julian
>
>
>  ------------------------------
>
>
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> ------------------------------
>
> Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
>
> Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher
> Forschungszentren e.V.
>
> Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv.
> Vorsitzende Dr. Beatrix Vierkorn-Rudolph
> Geschäftsführerin: Prof. Dr. Anke Rita Kaysser-Pyzalla
>
> Sitz Berlin, AG Charlottenburg, 89 HRB 5583
>
> Postadresse:
> Hahn-Meitner-Platz 1
> D-14109 Berlin
>
> http://www.helmholtz-berlin.de
>
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