[Pw_forum] titania crystal stucture

[aaron at chips.ncsu.edu]

Hi Luke,

Wikipedia has quite a bit of info on Anatase Titania.

Here's a link given to the the crystal structure:

http://ruby.colorado.edu/~smyth/min/tio2.html

I hope this helps.

Best,

Aaron


On Tue, 9 May 2006, Luke Thulin wrote:

> Hello,
>
> I'd like to model the band structure of anatase titania, but I'm having
> more difficulty than I expected just finding the coordinates for the
> atoms in the unit cell.  So far I've only been able to find out that it
> has some type of tetragonal or body centered tetragonal structure with a
> = 3.785A and c=9.514A.  Can anyone help me fill in the rest of what I
> need to enter the structure into QE so I can get a good visual of it in
> XCrysDen?  Or for future reference, does anyone know of any resources,
> online or otherwise, of the crystal structures of some common compounds
> such as this?
>
> Thank you very much,
> Luke Thulin
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