-    SULFUR     -    S12

 

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:  58  Pnnm 
Lattice parameters (Å):  4.7250  9.1040  14.5320 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  58  Pnnm 
Lattice parameters (Å):  4.3240  8.8504  14.2063 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

S:  0.0000  0.0000  0.2693 
S:  0.2576  0.1349  0.3568 
S:  0.0124  0.3290  0.3833 
S:  0.2447  0.2100  0.0000 
S:  0.7424  0.8651  0.3568 
S:  0.9876  0.6710  0.3833 
S:  0.7553  0.7900  0.0000 
S:  0.5000  0.5000  0.2307 
S:  0.2424  0.6349  0.1432 
S:  0.4876  0.8290  0.1167 
S:  0.2553  0.7100  0.5000 
S:  0.7576  0.3651  0.1432 
S:  0.5124  0.1710  0.1167 
S:  0.7447  0.2900  0.5000 
S:  0.0000  0.0000  0.7307 
S:  0.7424  0.8651  0.6432 
S:  0.9876  0.6710  0.6167 
S:  0.2576  0.1349  0.6432 
S:  0.0124  0.3290  0.6167 
S:  0.5000  0.5000  0.7693 
S:  0.7576  0.3651  0.8568 
S:  0.5124  0.1710  0.8833 
S:  0.2424  0.6349  0.8568 
S:  0.4876  0.8290  0.8833 
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.
   

Available spectra for SULFUR



3 spectra available in the database:

ID: CalcCond: Comment:
w000414  TheoStr   
w000154  TheoStr   
w000408  TheoStr