-    WADEITE     -    K2ZrSi3O9

 

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:  176  P6_3/m 
Lattice parameters (Å):  6.6120  6.6120  9.5100 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  176  P6_3/m 
Lattice parameters (Å):  6.4624  6.4624  9.9554 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  30 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

K:  0.6667  0.3333  0.9792 
Zr:  0.0000  0.0000  0.0000 
Si:  0.3818  0.2887  0.2500 
O:  0.4582  0.0857  0.2500 
O:  0.2516  0.2743  0.1134 
K:  0.3333  0.6667  0.4792 
Zr:  0.0000  0.0000  0.5000 
Si:  0.0931  0.3818  0.7500 
O:  0.3725  0.4582  0.7500 
O:  0.9773  0.2516  0.6134 
Si:  0.7113  0.0931  0.2500 
O:  0.9143  0.3725  0.2500 
O:  0.7257  0.9773  0.1134 
Si:  0.6182  0.7113  0.7500 
O:  0.5418  0.9143  0.7500 
O:  0.7484  0.7257  0.6134 
Si:  0.9069  0.6182  0.2500 
O:  0.6275  0.5418  0.2500 
O:  0.0227  0.7484  0.1134 
Si:  0.2887  0.9069  0.7500 
O:  0.0857  0.6275  0.7500 
O:  0.2743  0.0227  0.6134 
K:  0.3333  0.6667  0.0208 
O:  0.7484  0.7257  0.8866 
K:  0.6667  0.3333  0.5208 
O:  0.0227  0.7484  0.3866 
O:  0.2743  0.0227  0.8866 
O:  0.2516  0.2743  0.3866 
O:  0.9773  0.2516  0.8866 
O:  0.7257  0.9773  0.3866 
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.