[Ifeffit] fitting ReO2

Wayne Lukens wwlukens at lbl.gov
Wed Dec 10 09:53:43 CST 2008


Hi Edward,

The structural information for ReO2 is from Acta Chem Scand 1957, 11,
28-33.  Space Group: Pbcn, a=4.8094, b=5.6433, c=4.6007
Re: (0,0.110,1/4) Special position c
O: (0.25, 0.36, 0.125) General position

Re-Re = 2.61
Re-4O = 1.95
Re-2O = 2.11

Good ole Structure Reports.

Sincerely,

Wayne

Edward L. Kunkes wrote:
> Hi everyone,
> 
> 
>   I am trying to do a first shell fit of ReO2 – where there are 2 different Re-O distances in the first coordination shell. Does anyone have an .atoms file or structural information for this material that they would be willing to share ?  
> 
> 
> Thank you very much for your help.
> 
> 
> -Edward Kunkes
> 
> Research Assistant 
> Department of Chemical Engineering
> University of Wisconsin-Madison
> 
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