-    SIMONITE     -    TlHgAs3S6

 

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/n 
Lattice parameters (Å):  5.9480  11.4040  15.9790 
Angles (°):  90  90.15  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  5.6211  10.6045  15.7448 
Angles (°):  90  85.04  90 

Cell contents: 

Number of atoms:  44 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Tl:  0.3551  0.3833  0.3021 
Hg:  0.9708  0.3856  0.0941 
As:  0.0397  0.1365  0.4356 
As:  0.4377  0.1388  0.0891 
As:  0.7219  0.1255  0.2486 
S:  0.4241  0.3434  0.1195 
S:  0.8495  0.1145  0.1073 
S:  0.4369  0.1501  0.4395 
S:  0.9465  0.3491  0.4456 
S:  0.1091  0.1349  0.2870 
S:  0.8675  0.4199  0.2487 
Tl:  0.1449  0.8833  0.1979 
Hg:  0.5292  0.8856  0.4059 
As:  0.4603  0.6365  0.0644 
As:  0.0623  0.6388  0.4109 
As:  0.7781  0.6255  0.2514 
S:  0.0759  0.8434  0.3805 
S:  0.6505  0.6145  0.3927 
S:  0.0631  0.6501  0.0605 
S:  0.5535  0.8491  0.0544 
S:  0.3909  0.6349  0.2130 
S:  0.6325  0.9199  0.2513 
Tl:  0.6449  0.6167  0.6979 
Hg:  0.0292  0.6144  0.9059 
As:  0.9603  0.8635  0.5644 
As:  0.5623  0.8612  0.9109 
As:  0.2781  0.8745  0.7514 
S:  0.5759  0.6566  0.8805 
S:  0.1505  0.8855  0.8927 
S:  0.5631  0.8499  0.5605 
S:  0.0535  0.6509  0.5544 
S:  0.8909  0.8651  0.7130 
S:  0.1325  0.5801  0.7513 
Tl:  0.8551  0.1167  0.8021 
Hg:  0.4708  0.1144  0.5941 
As:  0.5397  0.3635  0.9356 
As:  0.9377  0.3612  0.5891 
As:  0.2219  0.3745  0.7486 
S:  0.9241  0.1566  0.6195 
S:  0.3495  0.3855  0.6073 
S:  0.9369  0.3499  0.9395 
S:  0.4465  0.1509  0.9456 
S:  0.6091  0.3651  0.7870 
S:  0.3675  0.0801  0.7487 
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.