[Ifeffit] Crystallographic data for V(CO)6

[Christopher Patridge]

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 at 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)!
>
>
> --
> ************************************
> *    Ismael Leandro Graff          *
> *                                  *
> * Universidade Federal do Paraná   *
> * Departamento de Física, CP 19044 *
> * 81531-990, Curitiba, Brazil.     *
> * Tel (office): +55 41 3361 3278   *
> * Tel (Lab): +55 41 3361 3427      *
> * Fax: +55 41 3361 3418            *
> * http://fisica.ufpr.br/graff      *
> ************************************
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-- 
Christopher J. Patridge PhD.
Contact: (315)-529-0501
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