Ismael,

You do really not need exact parameters which can is helpful in EXAFS.  Can you find any references on the V-C bond length?  Since CO is linear, the V-O and V-C-O scattering should be possible to roughly establish.  I think a number of general inorganic textbooks might have information such as this on metal carbonyl bonding.  If the lattice parameters are not too different, start with simple octahedral geometry and the quick first shell fit using V-C bond length.

buena salud,

Chris Patridge

On Wed, Mar 7, 2012 at 1:39 PM, Ismael Graff <graff@fisica.ufpr.br> wrote:
Dear XAS fellows:

I have to fit EXAFS data of a nanoparticle colloidal suspension. TEM and
NMR data indicate that I have nanoparticles of V(CO)_6 (vanadium
hexacarbonyl). The system is orthorhombic, space group Pnma (Nr. 62), and
I know the nominal values for the lattice parameters. However, I need the
different atomic positions/coordinates to enter in ATOMS. Usually I get
such information from a CIF (Crystallographic Information File) card. But
in this case, I didn´t find it in the open data banks.

Is anyone out there that could help me?

Cheers, Ismael.

PS: A similar structure/material would also help (like Mo(CO)_6)!


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*    Ismael Leandro Graff          *
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