-    BARENTSITE     -    Na7Al(CO3)2(HCO3)2F4

 

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):  6.4720  6.7350  8.8060 
Angles (°):  92.50  97.33  119.32 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  6.2289  6.5534  8.6235 
Angles (°):  92.60  97.94  120.15 

Cell contents: 

Number of atoms:  30 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.0000  0.0000  0.0000 
Na:  0.5000  0.5000  0.0000 
Na:  0.5000  0.0000  0.0000 
Na:  0.7265  0.3845  0.3565 
Na:  0.7778  0.1189  0.6425 
Al:  0.0000  0.5000  0.0000 
H:  0.2442  0.2415  0.5003 
C:  0.2862  0.1130  0.7009 
C:  0.2054  0.3902  0.2875 
O:  0.3501  0.9888  0.6270 
O:  0.2071  0.2382  0.6188 
O:  0.2898  0.1306  0.8463 
O:  0.2865  0.2571  0.3440 
O:  0.1799  0.3925  0.1363 
O:  0.1540  0.5104  0.3758 
F:  0.7496  0.3902  0.1085 
F:  0.8438  0.2098  0.8922 
Na:  0.2735  0.6155  0.6435 
Na:  0.2222  0.8811  0.3575 
H:  0.7558  0.7585  0.4997 
C:  0.7138  0.8870  0.2991 
C:  0.7946  0.6098  0.7125 
O:  0.6499  0.0112  0.3730 
O:  0.7929  0.7618  0.3812 
O:  0.7102  0.8694  0.1537 
O:  0.7135  0.7429  0.6560 
O:  0.8201  0.6075  0.8637 
O:  0.8460  0.4896  0.6242 
F:  0.2504  0.6098  0.8915 
F:  0.1562  0.7902  0.1078 
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.
 

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): 

Na: 0.9598 -0.0415 -0.0941 
-0.0336 1.0462 0.0214 
-0.2045 0.0747 1.2170 
Eig. Value: 0.8900 1.0337 1.2994 
Na: 1.0500 0.0067 -0.0683 
0.0402 0.9298 0.0450 
-0.1781 0.1529 1.1832 
Eig. Value: 1.0207 0.8693 1.2729 
Na: 0.9505 0.0775 0.0610 
0.0651 1.0659 -0.0605 
0.1645 -0.0941 1.0949 
Eig. Value: 0.8435 1.0955 1.1724 
Na: 1.1752 -0.0705 -0.0840 
-0.1040 1.0352 0.0368 
-0.0695 0.0100 0.9800 
Eig. Value: 1.2412 0.9966 0.9526 
Na: 1.1644 -0.0939 -0.0548 
-0.1125 1.0532 0.0915 
-0.0578 0.0553 0.9662 
Eig. Value: 1.2523 1.0072 0.9243 
Al: 2.6634 -0.0589 0.1818 
-0.1331 2.6866 -0.2362 
0.6741 -0.4162 3.2622 
Eig. Value: 2.4149 2.5907 3.6065 
H: 0.2499 0.0734 0.0989 
0.2227 0.4440 -0.6711 
-0.3510 -0.3557 1.8614 
Eig. Value: 0.1523 0.3598 2.0431 
C: 1.6452 -0.9540 -0.2493 
-1.0064 1.4640 -0.2376 
-0.0398 -0.3850 2.7717 
Eig. Value: 2.5060 0.5225 2.8525 
C: 1.5947 -1.0374 0.0587 
-1.1317 1.5529 -0.3647 
0.1026 -0.4372 2.8158 
Eig. Value: 2.4002 0.4660 3.0971 
O: -1.4140 0.4836 0.3894 
0.5275 -1.1284 -0.2412 
0.3557 -0.1955 -1.1913 
Eig. Value: -2.0192 -0.7367 -0.9778 
O: -0.9746 0.3993 -0.3545 
0.3530 -1.1080 0.7071 
-0.2101 0.6072 -1.8890 
Eig. Value: -0.6004 -0.9754 -2.3958 
O: -0.8440 0.0682 0.2406 
0.0551 -0.8490 0.0716 
0.1968 0.1006 -2.1441 
Eig. Value: -0.7497 -0.9033 -2.1842 
O: -1.2646 0.5480 -0.3238 
0.5275 -1.3383 0.5835 
-0.2416 0.5678 -1.6917 
Eig. Value: -0.7091 -2.3937 -1.1919 
O: -0.9289 0.1948 -0.2012 
0.1980 -0.8978 0.3843 
-0.2507 0.3850 -2.4085 
Eig. Value: -0.9874 -0.7031 -2.5448 
O: -1.2662 0.4349 0.3658 
0.4964 -1.0841 -0.2662 
0.3846 -0.2108 -1.3261 
Eig. Value: -1.9585 -0.6938 -1.0241 
F: -1.0874 -0.0980 0.1065 
-0.0657 -0.8854 0.1250 
0.0444 0.1197 -1.0563 
Eig. Value: -1.2113 -0.8156 -1.0022 
F: -0.8614 0.0598 -0.0327 
0.0709 -1.1224 -0.1039 
-0.0916 -0.1201 -1.0666 
Eig. Value: -0.8130 -1.2105 -1.0269 
Na: 1.1752 -0.0705 -0.0840 
-0.1040 1.0352 0.0368 
-0.0695 0.0100 0.9800 
Eig. Value: 1.2412 0.9966 0.9526 
Na: 1.1644 -0.0939 -0.0548 
-0.1125 1.0532 0.0915 
-0.0578 0.0553 0.9662 
Eig. Value: 1.2523 1.0072 0.9243 
H: 0.2499 0.0734 0.0989 
0.2227 0.4440 -0.6711 
-0.3510 -0.3557 1.8614 
Eig. Value: 0.1523 0.3598 2.0431 
C: 1.6452 -0.9540 -0.2493 
-1.0064 1.4640 -0.2376 
-0.0398 -0.3850 2.7717 
Eig. Value: 2.5060 0.5225 2.8525 
C: 1.5947 -1.0374 0.0587 
-1.1317 1.5529 -0.3647 
0.1026 -0.4372 2.8158 
Eig. Value: 2.4002 0.4660 3.0971 
O: -1.4140 0.4836 0.3894 
0.5275 -1.1284 -0.2412 
0.3557 -0.1955 -1.1913 
Eig. Value: -2.0192 -0.7367 -0.9778 
O: -0.9746 0.3993 -0.3545 
0.3530 -1.1080 0.7071 
-0.2101 0.6072 -1.8890 
Eig. Value: -0.6004 -0.9754 -2.3958 
O: -0.8440 0.0682 0.2406 
0.0551 -0.8490 0.0716 
0.1968 0.1006 -2.1441 
Eig. Value: -0.7497 -0.9033 -2.1842 
O: -1.2646 0.5480 -0.3238 
0.5275 -1.3383 0.5835 
-0.2416 0.5678 -1.6917 
Eig. Value: -0.7091 -2.3937 -1.1919 
O: -0.9289 0.1948 -0.2012 
0.1980 -0.8978 0.3843 
-0.2507 0.3850 -2.4085 
Eig. Value: -0.9874 -0.7031 -2.5448 
O: -1.2662 0.4349 0.3658 
0.4964 -1.0841 -0.2662 
0.3846 -0.2108 -1.3261 
Eig. Value: -1.9585 -0.6938 -1.0241 
F: -1.0874 -0.0980 0.1065 
-0.0657 -0.8854 0.1250 
0.0444 0.1197 -1.0563 
Eig. Value: -1.2113 -0.8156 -1.0022 
F: -0.8614 0.0598 -0.0327 
0.0709 -1.1224 -0.1039 
-0.0916 -0.1201 -1.0666 
Eig. Value: -0.8130 -1.2105 -1.0269 
Atom type 

Dielectric tensors: 

 
Ɛ2.1473 0.0000 0.0000 
0.0000 2.1304 0.0000 
0.0000 0.0000 2.4189 
Eig. Value: 2.1473 2.1304 2.4189 
Refractive index (N): 1.4654 0.0000 0.0000 
0.0000 1.4596 0.0000 
0.0000 0.0000 1.5553 
Eig. Value: 1.4654 1.4596 1.5553 
Ɛ00.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000