-    AUSTINITE     -    CaZnAsO4OH

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD 

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:  19  P2_12_12_1 
Lattice parameters (Å):  7.5092  9.0438  5.9343 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  19  P2_12_12_1 
Lattice parameters (Å):  7.4751  9.0687  5.9450 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

As:  0.6274  0.6741  0.5166 
Zn:  0.2344  0.4942  0.2427 
Ca:  0.6299  0.3260  0.4735 
O:  0.4504  0.5545  0.4904 
O:  0.7979  0.5588  0.5894 
O:  0.3463  0.2661  0.2315 
O:  0.3903  0.2866  0.7540 
O:  0.1074  0.4321  0.5090 
H:  0.9905  0.4852  0.5233 
As:  0.8726  0.3259  0.0166 
Zn:  0.2656  0.5058  0.7427 
Ca:  0.8701  0.6740  0.9735 
O:  0.0496  0.4455  0.9904 
O:  0.7021  0.4412  0.0894 
O:  0.1537  0.7339  0.7315 
O:  0.1097  0.7134  0.2540 
O:  0.3926  0.5679  0.0090 
H:  0.5095  0.5148  0.0233 
As:  0.3726  0.1741  0.9834 
Zn:  0.7656  0.9942  0.2573 
Ca:  0.3701  0.8260  0.0265 
O:  0.5496  0.0545  0.0096 
O:  0.2021  0.0588  0.9106 
O:  0.6537  0.7661  0.2685 
O:  0.6097  0.7866  0.7460 
O:  0.8926  0.9321  0.9910 
H:  0.0095  0.9852  0.9767 
As:  0.1274  0.8259  0.4834 
Zn:  0.7344  0.0058  0.7573 
Ca:  0.1299  0.1740  0.5265 
O:  0.9504  0.9455  0.5096 
O:  0.2979  0.9412  0.4106 
O:  0.8463  0.2339  0.7685 
O:  0.8903  0.2134  0.2460 
O:  0.6074  0.0679  0.4910 
H:  0.4905  0.0148  0.4767 
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.