[Wien] Supercell problem of Al2O3

[swati chaudhury]

Hi Michael and all Wien users,
  Thanks for your suggestion and sorry for late response becoz in the mean time I was doing my homework.I downloded the software cryscon and performing the conversion.At frist putting two inequivalent positions (1-Al,1-O) in Wien, I got the suggested space group 1 P1.Then putting all 30 posiions (12-Al,18-O),it was 165 where as  expected space group 167R-c:H.
  What can I do now? Please suggest me.
  One more cofusion,why angles are 90.00 and cell parameters
  are in hexagonal fashion where as positions are in rhombohedral pattern in Wien?
  please help me.
  swati.
  Michael Fischer <dommiguel at gmx.de> wrote:
  Hello,

I do not have much experience with hexagonal and rhombohedral cells in 
WIEN2k, but from a general point of view, I can recommend the shareware 
tool Cryscon, available online from www.shapesoftware.com.
This program includes many standard transformation matrices, such as 
those for a transformation between hexagonal and rhombohedral setting.
For Al2O3, the resulting structural parameters in hexagonal setting 
should be something like:
Al (0 0 0.35216)
O (0.30624 0 1/4)
(Data taken from Lewis et al, Acta Cryst A38, p. 733, 1982)
NB: I did not apply the transformation for your data, this is just to 
give you an idea what the results should be approximately.

Greetings
Michael

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


       
---------------------------------
 Once upon a time there was 1 GB storage in your inbox. Click here for happy ending.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070807/2919b8d5/attachment.html