-    BAZIRITE     -    BaZrSi3O9

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD. Tetter norm-conserving pseudopotential for Ba and Zr. 

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:  188  P-6c2 
Lattice parameters (Å):  6.7420  6.7420  9.9300 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  188  P-6c2 
Lattice parameters (Å):  6.7135  6.7135  10.0145 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ba:  0.6667  0.3333  0.0000 
Zr:  0.3333  0.6667  0.0000 
Si:  0.0558  0.2803  0.2500 
O:  0.2452  0.1967  0.2500 
O:  0.0723  0.4203  0.1173 
Ba:  0.6667  0.3333  0.5000 
Zr:  0.3333  0.6667  0.5000 
Si:  0.7197  0.7756  0.2500 
O:  0.8033  0.0485  0.2500 
O:  0.5797  0.6520  0.3827 
Si:  0.7197  0.9442  0.7500 
O:  0.8033  0.7548  0.7500 
O:  0.5797  0.9277  0.8827 
Si:  0.2244  0.9442  0.2500 
O:  0.9515  0.7548  0.2500 
O:  0.3480  0.9277  0.1173 
Si:  0.0558  0.7756  0.7500 
O:  0.2452  0.0485  0.7500 
O:  0.0723  0.6520  0.6173 
Si:  0.2244  0.2803  0.7500 
O:  0.9515  0.1967  0.7500 
O:  0.3480  0.4203  0.6173 
O:  0.0723  0.4203  0.3827 
O:  0.3480  0.4203  0.8827 
O:  0.0723  0.6520  0.8827 
O:  0.3480  0.9277  0.3827 
O:  0.5797  0.6520  0.1173 
O:  0.5797  0.9277  0.6173 
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: 

Size:

  
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.