On Wednesday 04 April 2007 15:39, g d wrote:

Hi all, Is there anyone having experience with MoOx fitting? The sample I have is MoOx supported on structured silica (most possibly with tetrahedral coordination, because it's R space and EXAFS is very like that of (NH4)2MoO4). The only standard atom.inp files I have are MoO3.inp and MoO2.inp. I didn't get good fitting with these two. Is it better that I use the standard file that corresponding to tetrahedron? If so, could any one share the atom.inp file with me? Thank you so much!

There's not a lot of information to go on here .... Would it help to look up the crytsal structure of (NH4)2MoO4 and try fitting your data using that? B -- 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/

T.D.Tilley's molecular precursors may be a good model of the local environment around the molybdenum (Chem. Mater. 2005, 17(7), 1818-1828). I don't remember if he gives a crystal structure for his Moly-silicates, but it's a starting place. If you can find the crystal structure for a moly-silicate, you should be able to build a decent model using a blank Atoms template. HTH, -Richard Mayes g d wrote:

Hi all, Is there anyone having experience with MoOx fitting? The sample I have is MoOx supported on structured silica (most possibly with tetrahedral coordination, because it's R space and EXAFS is very like that of (NH4)2MoO4). The only standard atom.inp files I have are MoO3.inp and MoO2.inp. I didn't get good fitting with these two. Is it better that I use the standard file that corresponding to tetrahedron? If so, could any one share the atom.inp file with me? Thank you so much!

Gd

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