On 9 May 2006 at 8:20, 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? > There are a number of crystallography databases where you can search structures online. A great one is ICSD, but only a small fraction of the structures is available to nonsuscribed institutions; even in that case, a good set of the most fundamental ones can be retrieved freely there through the access at http://icsdweb.fiz-karlsruhe.de/index.php Other interesting structure servers are:
http://rruff.geo.arizona.edu/AMS/amcsd.php http://cst-www.nrl.navy.mil/lattice/ but surely there are more. Perhaps if yopu look with google for "crystal structure database" you would find some of them. Of course, knowing how to handle a crystal description (with space group, taking into account settings, etc.) is quite impoertant to know what to do with the structure descriptions. For such structure handling, and also visualization and symmetry operations, a good program is PowderCell for Windows (now at version 2.4; free to download), see: http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html Good luck, Jose C. Conesa Instituto de Catalisis y Petroleoquimica, CSIC Campus de Cantoblanco 28049 Madrid - Spain Phone Nr. 34-91-5854766 Fax Nr. 34-91-5854760
