[Pw_forum] titania crystal stucture

[Luke Thulin]

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
>
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>  
>
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