[Ifeffit] Help with MoOx fitting
mayes at ion.chem.utk.edu
Wed Apr 4 16:33:12 CDT 2007
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.
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!
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