The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <m_mikami@hf.rim.or.jp>]

Dear Tran Van Ha, 

Please peruse our Netiquette:
        http://www.abinit.org/community/?text=netiquette
Your question is not directly related to ABINIT... So it may be disregarded 
on the forum ML.

In passing, I would suggest:
Have you tried Googling with ' H3PMo12O40 "crystal structure" '?
You would be able to find relevant papers (on Springer and/or Elsevier etc.), 
some of which include crystallographic data... 
(N.B. You might also want to check crystallographic database (CSD, ICSD, 
...). Such kind of database search would be a job for the one who is most 
interested in the system.)

Still, you might notice that H atoms are missing in the crystal structure 
data. It will be often the case, because H atoms are usually difficult to 
directly detect by X-ray diffraction method. Difficulties would be how to 
treat H atoms around the complex anion group "(PMo12O40)3-". It might be a 
good idea to try other chemistry packages such as Gaussian (or GAMESS) for 
such a complex molecule (or charged anion group) for your purpose... (I do 
not know your interests, though...)

Good luck,
Masayoshi Mikami

On Mon, 21 Jul 2008 08:47:09 -0700 (PDT)
"Ha, Tran Van" <hthp12@yahoo.com> wrote:

> Dear all friends,
> I'm concerning about H3PMo12O40 compound. Would you please send me a 
> structure file (such as cif file or xyz file...) about the structure of 
> H3PMo12O40? I need it much for my job, I've searched on internet but I 
> haven't found it.
> Thank you for your help.
> 
> 
> Ha, Tran Van
> Hanoi National University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
> 
> Send instant messages to your online friends http://uk.messenger.yahoo.com