-    WEGSCHEIDERITE     -    Na5CO3(HCO3)3

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):  3.4762  10.0393  15.5969 
Angles (°):  107.770  95.589  95.028 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  3.4841  10.0003  15.5910 
Angles (°):  107.46  95.81  94.67 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.7868  0.6721  0.0488 
Na:  0.8055  0.1803  0.0947 
Na:  0.1752  0.7167  0.2799 
Na:  0.4103  0.2143  0.3060 
Na:  0.7673  0.7476  0.4753 
C:  0.4243  0.4744  0.1390 
C:  0.1344  0.4716  0.3793 
C:  0.2184  0.9375  0.1319 
C:  0.7492  0.9941  0.3813 
O:  0.2965  0.5545  0.0974 
O:  0.3797  0.3422  0.1092 
O:  0.6228  0.5385  0.2216 
O:  0.9287  0.3878  0.3075 
O:  0.1810  0.6034  0.3962 
O:  0.3061  0.4127  0.4349 
O:  0.2802  0.8519  0.0590 
O:  0.2869  0.0700  0.1541 
O:  0.0590  0.8809  0.1898 
O:  0.8714  0.0600  0.3288 
O:  0.7318  0.8622  0.3631 
O:  0.6406  0.0710  0.4570 
H:  0.7362  0.4681  0.2540 
H:  0.5000  0.5000  0.5000 
H:  0.9802  0.9580  0.2454 
H:  0.5000  0.0000  0.5000 
Na:  0.2132  0.3279  0.9512 
Na:  0.1945  0.8197  0.9053 
Na:  0.8248  0.2833  0.7201 
Na:  0.5897  0.7857  0.6940 
Na:  0.2327  0.2524  0.5247 
C:  0.5757  0.5256  0.8610 
C:  0.8656  0.5284  0.6207 
C:  0.7816  0.0625  0.8681 
C:  0.2508  0.0059  0.6187 
O:  0.7035  0.4455  0.9026 
O:  0.6203  0.6578  0.8908 
O:  0.3772  0.4615  0.7784 
O:  0.0713  0.6122  0.6925 
O:  0.8190  0.3966  0.6038 
O:  0.6939  0.5873  0.5651 
O:  0.7198  0.1481  0.9410 
O:  0.7131  0.9300  0.8459 
O:  0.9410  0.1191  0.8102 
O:  0.1286  0.9400  0.6712 
O:  0.2682  0.1378  0.6369 
O:  0.3594  0.9290  0.5430 
H:  0.2638  0.5319  0.7460 
H:  0.0198  0.0420  0.7546 
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.