[Ifeffit] 8 coordination crystal

[Jason Gaudet]

When trying to do ab initio fits of a material it's best to determine 
the actual crystal structure and generate an ATOMS input file from that.

CeO2 structure:
http://cst-www.nrl.navy.mil/lattice/struk/c1.html

-Jason

mohamed sobhy wrote:
> Dear
> I am trying to simulate CeO2 crystal lattice but I found that in 
> Artemis documentations the following
>  
> *Currently the following coordination geomatries are available:*
> ** 4-coordinate crystal*
> ** 6-coordinate crystal*
> ** octahedral molecule*
> ** tetrahedral molecule*
> ** square-planar molecule*
> ** 
> CeO2 has coordination no of 8, so what is the meaning of that
>  
> Also is there any manual or working examples for Artemis
>  
> Thnaks
>  
> Mohamed
>  
>  
>  
>
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-- 
Jason Gaudet
Environmental Catalysis and Nanomaterials Laboratory
Department of Chemical Engineering
Virginia Tech
147B Randolph Hall
Blacksburg, VA 24061
540-231-9371
jgaudet at vt.edu