[Ifeffit] Re: Trying to create atoms.inp

[Bruce Ravel]

Gerald,

You are correct that the link you give does not provide you with
enough information about the structure to use Atoms.

Have you looked in the Crystal Structires series by Wyckoff?  Or the
Inorganic Crystal Structure Database (ICSD)?  Have you tried to do a
search through the crystallography literature?

I am sending this to the Ifeffit Mailing List (which is probably the
correct place for a question like this) in hopes that someone will
have more information that I do.

B

On Friday 10 March 2006 04:33, Schmidt, Gerald wrote:
> Dear Bruce,
>
> a colleague of mine attended the recent workshop at the SLS in Villigen,
> Switzerland (Damdin, from Mongolia). Maybe he told you that we're currently
> working on some Zr and As EXAFS data...?
>
> Well, the original substance used for the samples was zirconium dinitrate,
> which was applied to activated charcoal. We want to find out how the
> sorption of As alters the crystal structure.
>
> The problem seems to be that we can't find enough information about
> zirconium dinitrate to create a feff model. In all the databases I have
> heard of it could not be found. The only thing I found was the attached
> file (from
> http://www.chemexper.com/index.shtml?main=http://www.chemexper.com/search/c
>as/14985-18-3.html). It contains, at least, some xyz coordinates.
> But obviously the space group and the lattice constants are missing.
>
> Do you have any idea what we could do to find the missing parameters so we
> can successfully run atoms?
>
> Thanks & best regards,
> Gerald
>
> ---------------------------------
> Gerald Schmidt (Dipl. Geoecologist)
> Institute of Geosciences
> Mineralogy Section
> Johannes-Gutenberg-University Mainz
> Becherweg 21
> D-55099 Mainz
> Germany
> Tel. +49-6131-39-24780
> Fax +49-6131-39-23070
> gschmidt at uni-mainz.de

-- 
 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007

 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/