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@uni-mainz.de
-- Bruce Ravel ---------------------------------------------- bravel@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/