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@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@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M. Schroeder [sven.schroeder@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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Kaiser, Julian
Sent: 22 February 2012 16:32
To: ifeffit@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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