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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
