[Pw_forum] titania crystal stucture
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
[Pw_forum] titania crystal stucture
Thanks for your help. I eventually did stumble across the http://cst-www.nrl.navy.mil/lattice/struk/c5.html site, it is a good one. jcconesa at icp.csic.es wrote: >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 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060509/b4db5dca/attachment.htm
[Pw_forum] titania crystal stucture
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 >
[Pw_forum] titania crystal stucture
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
