Crystal Structure:

CIF Source:
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 600 degrees C
_database_code_amcsd 0005166
4.616 4.616 2.977 90 90 90 P4_2/mnm

http://rruff.geo.arizona.edu/AMS/download.php?id=05870.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Simulation 1: GGA

Pseudopotential Used:
Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
O.pbe-n-kjpaw_psl.1.0.0.UPF

PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.

Wavefunction Energy Cutoff: 51 Ry
Charge Density Energy Cutoff: 561 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

30                    -534.25360543
35                   -534.68616320
40                   -534.78130295
45                   -534.80017080
50                   -534.80392479
51                   -534.80436774
53                   -534.80522769
55                   -534.80611408

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

4.644336           -0.000037          0.000000
-0.000037          4.644336          0.000000
0.000000          0.000000          2.969167

ATOMIC_POSITIONS {angstrom}

Ti         0.000000         0.000000         0.000000
Ti         2.3221         50 2.322150          1.484584
O         1.416216         1.416216          0.000000
O         3.228083         3.228083          0.000000
O         3.738386         0.905913         1.484584
O          0.905913         3.738386         1.484584

Bandstructure:

Band-gap: 1.8 eV (approx.)

Density of States(DOS):

Input Files:

 

Acknowledgements:

I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations): http://www.quantum-espresso.org/
BURAI(for visualization and as a GUI for QE): http://nisihara.wixsite.com/burai
VESTA(for visualization and XRD simulations): http://jp-minerals.org/vesta/en/

References and Resources

https://en.wikipedia.org/wiki/Rutile

https://www.researchgate.net/publication/51554133_DFT_U_Calculations_of_Crystal_Lattice_Electronic_Structure_and_Phase_Stability_under_Pressure_of_TiO2_Polymorphs

https://www.sciencedirect.com/science/article/pii/S0022369716300452