-    SASSOLITE     -    H3BO3

 

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 
Lattice parameters (Å):  7.0187  7.0350  6.3472 
Angles (°):  92.49  101.46  119.76 

Symmetry (theoretical): 

Space group:  14  P2_1 
Lattice parameters (Å):  6.6953  6.7026  5.9485 
Angles (°):  91.68  101.48  119.89 

Cell contents: 

Number of atoms:  28 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

B:  0.6573  0.4299  0.2648 
B:  0.3158  0.7595  0.2350 
O:  0.4240  0.3027  0.2654 
O:  0.7818  0.3212  0.2552 
O:  0.7646  0.6635  0.2680 
O:  0.5511  0.8869  0.2417 
O:  0.2117  0.5271  0.2421 
O:  0.1866  0.8646  0.2270 
H:  0.3361  0.3924  0.2578 
H:  0.6886  0.1430  0.2493 
H:  0.9369  0.7466  0.2516 
H:  0.6401  0.7977  0.2548 
H:  0.0353  0.4410  0.2455 
H:  0.2812  0.0430  0.2403 
B:  0.3427  0.5701  0.7352 
B:  0.6842  0.2405  0.7650 
O:  0.5760  0.6973  0.7346 
O:  0.2182  0.6788  0.7448 
O:  0.2354  0.3365  0.7320 
O:  0.4489  0.1131  0.7583 
O:  0.7883  0.4729  0.7579 
O:  0.8134  0.1354  0.7730 
H:  0.6639  0.6076  0.7422 
H:  0.3114  0.8570  0.7507 
H:  0.0631  0.2534  0.7484 
H:  0.3599  0.2023  0.7452 
H:  0.9647  0.5590  0.7545 
H:  0.7188  0.9570  0.7597 
Atom type  X  Y  Z 

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.
 

Dielectric Properties 


We define:

  • The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
  • The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z): 

B: 2.3079 -0.0519 -0.0673 
-0.0327 2.2313 -0.0167 
-0.1145 0.0010 1.0407 
Eig. Value: 2.3317 2.2141 1.0341 
B: 2.2254 0.0038 -0.0015 
0.0300 2.3131 -0.0220 
-0.0103 -0.0746 1.0561 
Eig. Value: 2.2222 2.3181 1.0542 
O: -1.9606 0.0004 -0.0061 
0.0126 -1.7009 -0.0154 
-0.0008 -0.0161 -0.7124 
Eig. Value: -1.9608 -1.7010 -0.7121 
O: -1.7950 0.0869 0.0848 
0.0844 -1.8703 -0.0404 
0.0924 -0.0475 -0.8293 
Eig. Value: -1.7418 -1.9329 -0.8200 
O: -1.7987 -0.0709 0.0245 
-0.0760 -1.9208 0.0388 
0.0173 0.0517 -0.6699 
Eig. Value: -1.7642 -1.9572 -0.6680 
O: -1.8993 -0.0172 -0.0360 
-0.0213 -1.7748 -0.0197 
-0.0288 -0.0224 -0.7256 
Eig. Value: -1.9033 -1.7721 -0.7243 
O: -1.7538 -0.1109 -0.0194 
-0.1074 -1.8979 0.0676 
-0.0150 0.0828 -0.8174 
Eig. Value: -1.6980 -1.9596 -0.8116 
O: -1.8062 0.0977 0.0203 
0.0975 -1.9173 -0.0376 
0.0344 -0.0377 -0.6696 
Eig. Value: -1.7495 -1.9757 -0.6679 
H: 1.4980 -0.7095 0.0519 
-0.7073 0.6278 -0.0557 
0.0351 -0.0332 0.3999 
Eig. Value: 1.8966 0.2297 0.3994 
H: 0.2255 0.0134 -0.0109 
-0.0048 1.9352 0.0609 
-0.0070 0.0441 0.4063 
Eig. Value: 0.2250 1.9370 0.4049 
H: 1.5236 0.7490 -0.0876 
0.7403 0.7009 -0.0451 
-0.0459 -0.0279 0.3556 
Eig. Value: 1.9665 0.2614 0.3521 
H: 1.4961 -0.7193 0.0588 
-0.7414 0.6746 -0.0511 
0.0391 -0.0357 0.3870 
Eig. Value: 1.9260 0.2462 0.3855 
H: 1.4870 0.7542 -0.0139 
0.7463 0.6696 -0.0039 
0.0103 0.0097 0.4059 
Eig. Value: 1.9326 0.2239 0.4060 
H: 0.2503 -0.0257 0.0026 
-0.0200 1.9295 0.1403 
-0.0062 0.1059 0.3727 
Eig. Value: 0.2499 1.9395 0.3630 
B: 2.3079 -0.0519 -0.0673 
-0.0327 2.2313 -0.0167 
-0.1145 0.0010 1.0407 
Eig. Value: 2.3317 2.2141 1.0341 
B: 2.2254 0.0038 -0.0015 
0.0300 2.3131 -0.0220 
-0.0103 -0.0746 1.0561 
Eig. Value: 2.2222 2.3181 1.0542 
O: -1.9606 0.0004 -0.0061 
0.0126 -1.7009 -0.0154 
-0.0008 -0.0161 -0.7124 
Eig. Value: -1.9608 -1.7010 -0.7121 
O: -1.7950 0.0869 0.0848 
0.0844 -1.8703 -0.0404 
0.0924 -0.0475 -0.8293 
Eig. Value: -1.7418 -1.9329 -0.8200 
O: -1.7987 -0.0709 0.0245 
-0.0760 -1.9208 0.0388 
0.0173 0.0517 -0.6699 
Eig. Value: -1.7642 -1.9572 -0.6680 
O: -1.8993 -0.0172 -0.0360 
-0.0213 -1.7748 -0.0197 
-0.0288 -0.0224 -0.7256 
Eig. Value: -1.9033 -1.7721 -0.7243 
O: -1.7538 -0.1109 -0.0194 
-0.1074 -1.8979 0.0676 
-0.0150 0.0828 -0.8174 
Eig. Value: -1.6980 -1.9596 -0.8116 
O: -1.8062 0.0977 0.0203 
0.0975 -1.9173 -0.0376 
0.0344 -0.0377 -0.6696 
Eig. Value: -1.7495 -1.9757 -0.6679 
H: 1.4980 -0.7095 0.0519 
-0.7073 0.6278 -0.0557 
0.0351 -0.0332 0.3999 
Eig. Value: 1.8966 0.2297 0.3994 
H: 0.2255 0.0134 -0.0109 
-0.0048 1.9352 0.0609 
-0.0070 0.0441 0.4063 
Eig. Value: 0.2250 1.9370 0.4049 
H: 1.5236 0.7490 -0.0876 
0.7403 0.7009 -0.0451 
-0.0459 -0.0279 0.3556 
Eig. Value: 1.9665 0.2614 0.3521 
H: 1.4961 -0.7193 0.0588 
-0.7414 0.6746 -0.0511 
0.0391 -0.0357 0.3870 
Eig. Value: 1.9260 0.2462 0.3855 
H: 1.4870 0.7542 -0.0139 
0.7463 0.6696 -0.0039 
0.0103 0.0097 0.4059 
Eig. Value: 1.9326 0.2239 0.4060 
H: 0.2503 -0.0257 0.0026 
-0.0200 1.9295 0.1403 
-0.0062 0.1059 0.3727 
Eig. Value: 0.2499 1.9395 0.3630 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 2.5222 0.0000 0.0000 
0.0000 2.5302 0.0000 
0.0000 0.0000 2.0362 
Eig. Value: 2.5218 2.5305 2.0362 
Refractive index (N): 1.5881 0.0000 0.0000 
0.0000 1.5906 0.0000 
0.0000 0.0000 1.4269 
Eig. Value: 1.5880 1.5908 1.4269 
Ɛ0: 0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000