-    NALIPOITE     -    NaLi2PO4

 

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:  62  Pmnb 
Lattice parameters (Å):  6.8840  9.9760  4.9270 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pmnb 
Lattice parameters (Å):  6.7381  10.1657  4.9397 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.2500  0.9027  0.7505 
Li:  0.4996  0.6605  0.7903 
P:  0.2500  0.0975  0.2038 
O:  0.2500  0.1192  0.8939 
O:  0.0635  0.1614  0.3258 
O:  0.2500  0.9475  0.2586 
Na:  0.7500  0.5973  0.2505 
Li:  0.5004  0.8395  0.2903 
P:  0.7500  0.4025  0.7038 
O:  0.7500  0.3808  0.3939 
O:  0.9365  0.3386  0.8258 
O:  0.7500  0.5525  0.7586 
Na:  0.7500  0.0973  0.2495 
Li:  0.9996  0.3395  0.2097 
P:  0.7500  0.9025  0.7962 
O:  0.7500  0.8808  0.1061 
O:  0.5635  0.8386  0.6742 
O:  0.7500  0.0525  0.7414 
Na:  0.2500  0.4027  0.7495 
Li:  0.0004  0.1605  0.7097 
P:  0.2500  0.5975  0.2962 
O:  0.2500  0.6192  0.6061 
O:  0.4365  0.6614  0.1742 
O:  0.2500  0.4475  0.2414 
Li:  0.5004  0.3395  0.2097 
O:  0.9365  0.8386  0.6742 
Li:  0.4996  0.1605  0.7097 
O:  0.0635  0.6614  0.1742 
Li:  0.0004  0.6605  0.7903 
O:  0.4365  0.1614  0.3258 
Li:  0.9996  0.8395  0.2903 
O:  0.5635  0.3386  0.8258 
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.