-    BRUCITE     -    [Mg(OH)2]18

 

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:  xx  xx 
Lattice parameters (Å):  1.0000  1.0000  1.0000 
Angles (°): 

Symmetry (theoretical): 

Space group:  xx  xx 
Lattice parameters (Å):  4.7626  4.7626  4.7626 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  90 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

0.3041  0.1330  0.9693 
0.2853  0.7840  0.0230 
0.6524  0.3307  0.0487 
H:  0.9214  0.5268  0.2334 
Mg:  0.3127  0.4626  0.2505 
Mg:  0.5656  0.9161  0.7516 
Mg:  0.0739  0.8222  0.8280 
Mg:  0.5460  0.6096  0.8028 
Mg:  0.0976  0.4954  0.0063 
Mg:  0.2909  0.0983  0.6032 
Mg:  0.4134  0.9824  0.2466 
Mg:  0.8358  0.1155  0.3221 
Mg:  0.6532  0.2480  0.5989 
Mg:  0.0631  0.3252  0.4314 
Mg:  0.8198  0.6390  0.5498 
Mg:  0.6070  0.7675  0.2145 
Mg:  0.8484  0.9053  0.0690 
Mg:  0.2024  0.7172  0.3919 
Mg:  0.1053  0.3760  0.2099 
Mg:  0.3922  0.1649  0.4224 
Mg:  0.7694  0.3452  0.2980 
Mg:  0.8894  0.4559  0.0065 
Mg:  0.1177  0.6405  0.1663 
Mg:  0.0910  0.8787  0.0442 
Mg:  0.6037  0.9696  0.1916 
Mg:  0.0818  0.1266  0.9245 
Mg:  0.3706  0.7493  0.2551 
Mg:  0.8316  0.2457  0.7108 
Mg:  0.0752  0.0005  0.6561 
Mg:  0.0340  0.0647  0.3970 
Mg:  0.6230  0.6590  0.4306 
Mg:  0.0083  0.7465  0.6198 
Mg:  0.5205  0.1356  0.7154 
Mg:  0.6054  0.7505  0.6699 
Mg:  0.3235  0.8929  0.8363 
Mg:  0.7365  0.0394  0.4913 
Mg:  0.3435  0.8334  0.5697 
Mg:  0.1765  0.3296  0.6449 
Mg:  0.8545  0.1073  0.1186 
Mg:  0.2467  0.5424  0.4766 
Mg:  0.5631  0.4028  0.4626 
Mg:  0.9542  0.5218  0.4555 
Mg:  0.6347  0.5224  0.1563 
Mg:  0.8840  0.7439  0.2874 
Mg:  0.2061  0.6210  0.8445 
Mg:  0.2531  0.0921  0.1406 
Mg:  0.5387  0.0417  0.9361 
Mg:  0.2346  0.3348  0.9370 
Mg:  0.8206  0.5238  0.7276 
Mg:  0.4541  0.3064  0.1280 
Mg:  0.8301  0.9409  0.8622 
Mg:  0.4423  0.6428  0.9882 
Mg:  0.7465  0.6837  0.0407 
Mg:  0.4928  0.4085  0.8773 
Mg:  0.1191  0.2654  0.1977 
Mg:  0.4568  0.1867  0.4904 
Mg:  0.6502  0.4645  0.2489 
Mg:  0.8727  0.4798  0.8799 
Mg:  0.0447  0.7290  0.1804 
Mg:  0.8346  0.5666  0.0164 
Mg:  0.5860  0.0180  0.0443 
Mg:  0.0713  0.0354  0.7615 
Mg:  0.4515  0.7845  0.5997 
Mg:  0.0259  0.8825  0.6168 
Mg:  0.0680  0.9815  0.9788 
Mg:  0.8700  0.8337  0.3462 
Mg:  0.1535  0.5505  0.7643 
Mg:  0.0747  0.6487  0.5900 
Mg:  0.3121  0.4228  0.8938 
Mg:  0.6195  0.0008  0.4151 
Mg:  0.4421  0.3460  0.0278 
Mg:  0.5561  0.6041  0.3652 
Mg:  0.0800  0.9564  0.3743 
Mg:  0.9331  0.2267  0.6807 
Mg:  0.6699  0.7126  0.9764 
Mg:  0.1468  0.5107  0.5045 
Mg:  0.4738  0.3601  0.4691 
Mg:  0.8191  0.3719  0.7329 
Mg:  0.5071  0.3051  0.8407 
Mg:  0.9639  0.1420  0.0880 
Mg:  0.9149  0.5301  0.6833 
Mg:  0.1537  0.0667  0.1639 
Mg:  0.5637  0.7319  0.5100 
Mg:  0.1213  0.2460  0.7367 
Mg:  0.0740  0.2469  0.9404 
Mg:  0.8160  0.3936  0.4024 
Mg:  0.8867  0.0390  0.8454 
Mg:  0.3544  0.8868  0.7038 
Mg:  0.4712  0.5696  0.0679 
Mg:  0.4799  0.0888  0.8390 
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.
 

Parameters of the Calculation 


All the calculations have been done using the ABINIT software. This is a list of the most representative parameteres used during the Raman calculation.


Number of electronic bands: 26
k-points  
   grid: 2 2 2 
   number of shifts: 
   shifts: 0.5 0.5 0.5 
Kinetic energy cut-off: 20 Ha  [=544.232 eV ]
eXchange-Correlation functional: LDA pw90 

Pseudopotentials: 
Mg:  magnesium, JTH PAW atomic data, Exchange-correlation functional: LDA_PW 
O:  oxygen, JTH PAW atomic data, Exchange-correlation functional: LDA_PW 
H:  hydrogen, JTH PAW atomic data, Exchange-correlation functional: LDA_PW