-    BADDELEYITE     -    ZrO2

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in AMCSD. Computed using Troullier-Martisn (fhi) pseudopotentials 

Crystal Structure 

Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.1450  5.2075  5.3107 
Angles (°):  90.0  99.2  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.0490  5.1404  5.1411 
Angles (°):  90.0  99.9  90.0 

Cell contents: 

Number of atoms:  12 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Zr:  0.2795  0.0422  0.2043 
O:  0.0780  0.3507  0.3278 
O:  0.4458  0.7598  0.4873 
Zr:  0.7205  0.5422  0.2957 
O:  0.9220  0.8507  0.1722 
O:  0.5542  0.2598  0.0127 
Zr:  0.7205  0.9578  0.7957 
O:  0.9220  0.6493  0.6722 
O:  0.5542  0.2402  0.5127 
Zr:  0.2795  0.4578  0.7043 
O:  0.0780  0.1493  0.8278 
O:  0.4458  0.7402  0.9873 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 


Nx:  Ny:  Nz: 
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.

Parameters of the Calculation 

All the calculations have been done using the ABINIT software. This is a list of the most representative parameteres used during the Raman calculation.

Number of electronic bands: 26
   grid: 6 6 6 
   number of shifts: 
   shifts: 0.5 0.5 0.5 
Kinetic energy cut-off: 38 Ha  [=1034.0408 eV ]
eXchange-Correlation functional: LDA pw90 

Zr:  zirconium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 1 local 
O:  oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local