Structure and Bond Lengths in Titanium Dioxide (TiO₂)

In addition to the lattice parameters, the rutile structure has an additional degree of freedom, namely the position of the oxygen atom. This case study shows the simultaneous calculation of all these structural degrees of freedom.

The computational procedure involves the following steps

  • Choose crystal structure of TiO₂
    straightforward because of the integration of InfoMaticA in MedeA
  • Compute lattice parameters
    an easy task with Materials Design's VASP interface
  • Analyze results
    within the Graphical User Interface
Full Version (pdf): 
application/pdf iconStructure and Bond Lengths in Titanium Dioxide.pdf