-    DISTHENE     -    Al2SiO5

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:  P-1 
Lattice parameters (Å):  7.7930  7.8974  5.5558 
Angles (°):  90.0  101.1  106.0 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  7.1294  7.8444  5.5753 
Angles (°):  89.7  101.2  106.0 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Al:  0.3241  0.7039  0.4578 
Al:  0.2963  0.6985  0.9500 
Al:  0.0999  0.3866  0.6405 
Al:  0.1119  0.9170  0.1651 
Si:  0.2959  0.0650  0.7066 
Si:  0.2908  0.3313  0.1894 
O:  0.1119  0.1454  0.1273 
O:  0.1240  0.6877  0.1833 
O:  0.2719  0.4550  0.9564 
O:  0.2801  0.9332  0.9325 
O:  0.1104  0.1544  0.6702 
O:  0.1235  0.6290  0.6379 
O:  0.2791  0.4439  0.4265 
O:  0.2883  0.9467  0.4666 
O:  0.5025  0.2787  0.2458 
O:  0.5033  0.2283  0.7558 
Al:  0.6759  0.2961  0.5422 
Al:  0.7037  0.3015  0.0500 
Al:  0.9001  0.6134  0.3595 
Al:  0.8881  0.0830  0.8349 
Si:  0.7041  0.9350  0.2934 
Si:  0.7092  0.6687  0.8106 
O:  0.8881  0.8546  0.8727 
O:  0.8760  0.3123  0.8167 
O:  0.7281  0.5450  0.0436 
O:  0.7199  0.0668  0.0675 
O:  0.8896  0.8456  0.3298 
O:  0.8765  0.3710  0.3621 
O:  0.7209  0.5561  0.5735 
O:  0.7117  0.0533  0.5334 
O:  0.4975  0.7213  0.7542 
O:  0.4967  0.7717  0.2442 
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.