-    THOMSENOLITE     -    NaCaAlF6.H2O

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:  14  P2_1/c 
Lattice parameters (Å):  5.5630  5.5410  16.1150 
Angles (°):  90.0  96.3  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  5.5929  5.5186  16.0843 
Angles (°):  90.0  96.0  90.0 

Cell contents: 

Number of atoms:  48 
Number of atom types:  6 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.2531  0.1286  0.2478 
Ca:  0.1882  0.6693  0.0982 
Al:  0.7175  0.1723  0.1400 
F:  0.5576  0.4626  0.1235 
F:  0.9862  0.3554  0.1577 
F:  0.4404  0.0105  0.1278 
F:  0.8990  0.9079  0.1613 
F:  0.6800  0.2030  0.2497 
F:  0.7439  0.1516  0.0307 
O:  0.7987  0.6539  0.0097 
H:  0.6975  0.5895  0.0520 
H:  0.7427  0.8208  0.9978 
Na:  0.7469  0.6286  0.2522 
Ca:  0.8118  0.1693  0.4018 
Al:  0.2825  0.6723  0.3600 
F:  0.4424  0.9626  0.3765 
F:  0.0138  0.8554  0.3423 
F:  0.5596  0.5105  0.3722 
F:  0.1010  0.4079  0.3387 
F:  0.3200  0.7030  0.2503 
F:  0.2561  0.6516  0.4693 
O:  0.2013  0.1539  0.4903 
H:  0.3025  0.0895  0.4480 
H:  0.2573  0.3208  0.5022 
Na:  0.7469  0.8714  0.7522 
Ca:  0.8118  0.3307  0.9018 
Al:  0.2825  0.8277  0.8600 
F:  0.4424  0.5374  0.8765 
F:  0.0138  0.6446  0.8423 
F:  0.5596  0.9895  0.8722 
F:  0.1010  0.0921  0.8387 
F:  0.3200  0.7970  0.7503 
F:  0.2561  0.8484  0.9693 
O:  0.2013  0.3461  0.9903 
H:  0.3025  0.4105  0.9480 
H:  0.2573  0.1792  0.0022 
Na:  0.2531  0.3714  0.7478 
Ca:  0.1882  0.8307  0.5982 
Al:  0.7175  0.3277  0.6400 
F:  0.5576  0.0374  0.6235 
F:  0.9862  0.1446  0.6577 
F:  0.4404  0.4895  0.6278 
F:  0.8990  0.5921  0.6613 
F:  0.6800  0.2970  0.7497 
F:  0.7439  0.3484  0.5307 
O:  0.7987  0.8461  0.5097 
H:  0.6975  0.9105  0.5520 
H:  0.7427  0.6792  0.4978 
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): 

Na: 1.0646 0.0075 -0.0087 
-0.0023 1.0552 -0.0099 
-0.0007 -0.0189 1.1075 
Eig. Value: 1.0642 1.0513 1.1118 
Ca: 2.3147 0.0398 -0.0240 
0.0085 2.1973 0.0446 
-0.0193 0.0437 2.2322 
Eig. Value: 2.3217 2.1606 2.2620 
Al: 2.7068 0.0049 0.0267 
0.0290 2.8215 0.0246 
0.0119 -0.0374 2.7924 
Eig. Value: 2.7000 2.8244 2.7963 
F: -1.0884 0.1361 0.0951 
0.1384 -1.1790 0.1753 
0.0663 0.2033 -0.9734 
Eig. Value: -1.1262 -1.3222 -0.7923 
F: -1.1330 -0.2417 -0.0209 
-0.2522 -1.0526 0.0258 
-0.0179 0.0353 -0.8626 
Eig. Value: -1.3431 -0.8154 -0.8898 
F: -1.1759 -0.2673 -0.0637 
-0.2663 -1.0294 -0.0465 
-0.0693 -0.0320 -0.8701 
Eig. Value: -1.3906 -0.8237 -0.8611 
F: -1.0056 0.2289 -0.0217 
0.2536 -1.1542 -0.0010 
-0.0132 0.0011 -0.8716 
Eig. Value: -0.8233 -1.3326 -0.8754 
F: -0.8468 -0.0043 0.0705 
-0.0049 -0.8317 -0.0201 
0.0690 -0.0213 -1.4112 
Eig. Value: -0.8426 -0.8267 -1.4204 
F: -0.7972 0.0053 0.1116 
-0.0009 -1.0543 -0.0454 
0.1055 0.0053 -1.2608 
Eig. Value: -0.7730 -1.0526 -1.2867 
O: -0.9464 -0.0851 0.0104 
-0.1030 -1.1258 0.1019 
0.0457 0.0494 -1.0193 
Eig. Value: -0.9060 -1.2017 -0.9838 
H: 0.5406 0.2283 -0.2590 
0.2329 0.5500 -0.2578 
-0.2428 -0.2407 0.6922 
Eig. Value: 0.3145 1.0902 0.3782 
H: 0.3666 -0.0424 0.0836 
-0.0368 0.8030 0.0096 
0.0646 0.0208 0.4446 
Eig. Value: 0.3183 0.8067 0.4891 
Na: 1.0646 -0.0075 -0.0087 
0.0023 1.0552 0.0099 
-0.0007 0.0189 1.1075 
Eig. Value: 1.0642 1.0513 1.1118 
Ca: 2.3147 -0.0398 -0.0240 
-0.0085 2.1973 -0.0446 
-0.0193 -0.0437 2.2322 
Eig. Value: 2.3217 2.1606 2.2620 
Al: 2.7068 -0.0049 0.0267 
-0.0290 2.8215 -0.0246 
0.0119 0.0374 2.7924 
Eig. Value: 2.7000 2.8244 2.7963 
F: -1.0884 -0.1361 0.0951 
-0.1384 -1.1790 -0.1753 
0.0663 -0.2033 -0.9734 
Eig. Value: -1.1262 -1.3222 -0.7923 
F: -1.1330 0.2417 -0.0209 
0.2522 -1.0526 -0.0258 
-0.0179 -0.0353 -0.8626 
Eig. Value: -1.3431 -0.8154 -0.8898 
F: -1.1759 0.2673 -0.0637 
0.2663 -1.0294 0.0465 
-0.0693 0.0320 -0.8701 
Eig. Value: -1.3906 -0.8237 -0.8611 
F: -1.0056 -0.2289 -0.0217 
-0.2536 -1.1542 0.0010 
-0.0132 -0.0011 -0.8716 
Eig. Value: -0.8233 -1.3326 -0.8754 
F: -0.8468 0.0043 0.0705 
0.0049 -0.8317 0.0201 
0.0690 0.0213 -1.4112 
Eig. Value: -0.8426 -0.8267 -1.4204 
F: -0.7972 -0.0053 0.1116 
0.0009 -1.0543 0.0454 
0.1055 -0.0053 -1.2608 
Eig. Value: -0.7730 -1.0526 -1.2867 
O: -0.9464 0.0851 0.0104 
0.1030 -1.1258 -0.1019 
0.0457 -0.0494 -1.0193 
Eig. Value: -0.9060 -1.2017 -0.9838 
H: 0.5406 -0.2283 -0.2590 
-0.2329 0.5500 0.2578 
-0.2428 0.2407 0.6922 
Eig. Value: 0.3145 1.0902 0.3782 
H: 0.3666 0.0424 0.0836 
0.0368 0.8030 -0.0096 
0.0646 -0.0208 0.4446 
Eig. Value: 0.3183 0.8067 0.4891 
Na: 1.0646 0.0075 -0.0087 
-0.0023 1.0552 -0.0099 
-0.0007 -0.0189 1.1075 
Eig. Value: 1.0642 1.0513 1.1118 
Ca: 2.3147 0.0398 -0.0240 
0.0085 2.1973 0.0446 
-0.0193 0.0437 2.2322 
Eig. Value: 2.3217 2.1606 2.2620 
Al: 2.7068 0.0049 0.0267 
0.0290 2.8215 0.0246 
0.0119 -0.0374 2.7924 
Eig. Value: 2.7000 2.8244 2.7963 
F: -1.0884 0.1361 0.0951 
0.1384 -1.1790 0.1753 
0.0663 0.2033 -0.9734 
Eig. Value: -1.1262 -1.3222 -0.7923 
F: -1.1330 -0.2417 -0.0209 
-0.2522 -1.0526 0.0258 
-0.0179 0.0353 -0.8626 
Eig. Value: -1.3431 -0.8154 -0.8898 
F: -1.1759 -0.2673 -0.0637 
-0.2663 -1.0294 -0.0465 
-0.0693 -0.0320 -0.8701 
Eig. Value: -1.3906 -0.8237 -0.8611 
F: -1.0056 0.2289 -0.0217 
0.2536 -1.1542 -0.0010 
-0.0132 0.0011 -0.8716 
Eig. Value: -0.8233 -1.3326 -0.8754 
F: -0.8468 -0.0043 0.0705 
-0.0049 -0.8317 -0.0201 
0.0690 -0.0213 -1.4112 
Eig. Value: -0.8426 -0.8267 -1.4204 
F: -0.7972 0.0053 0.1116 
-0.0009 -1.0543 -0.0454 
0.1055 0.0053 -1.2608 
Eig. Value: -0.7730 -1.0526 -1.2867 
O: -0.9464 -0.0851 0.0104 
-0.1030 -1.1258 0.1019 
0.0457 0.0494 -1.0193 
Eig. Value: -0.9060 -1.2017 -0.9838 
H: 0.5406 0.2283 -0.2590 
0.2329 0.5500 -0.2578 
-0.2428 -0.2407 0.6922 
Eig. Value: 0.3145 1.0902 0.3782 
H: 0.3666 -0.0424 0.0836 
-0.0368 0.8030 0.0096 
0.0646 0.0208 0.4446 
Eig. Value: 0.3183 0.8067 0.4891 
Na: 1.0646 -0.0075 -0.0087 
0.0023 1.0552 0.0099 
-0.0007 0.0189 1.1075 
Eig. Value: 1.0642 1.0513 1.1118 
Ca: 2.3147 -0.0398 -0.0240 
-0.0085 2.1973 -0.0446 
-0.0193 -0.0437 2.2322 
Eig. Value: 2.3217 2.1606 2.2620 
Al: 2.7068 -0.0049 0.0267 
-0.0290 2.8215 -0.0246 
0.0119 0.0374 2.7924 
Eig. Value: 2.7000 2.8244 2.7963 
F: -1.0884 -0.1361 0.0951 
-0.1384 -1.1790 -0.1753 
0.0663 -0.2033 -0.9734 
Eig. Value: -1.1262 -1.3222 -0.7923 
F: -1.1330 0.2417 -0.0209 
0.2522 -1.0526 -0.0258 
-0.0179 -0.0353 -0.8626 
Eig. Value: -1.3431 -0.8154 -0.8898 
F: -1.1759 0.2673 -0.0637 
0.2663 -1.0294 0.0465 
-0.0693 0.0320 -0.8701 
Eig. Value: -1.3906 -0.8237 -0.8611 
F: -1.0056 -0.2289 -0.0217 
-0.2536 -1.1542 0.0010 
-0.0132 -0.0011 -0.8716 
Eig. Value: -0.8233 -1.3326 -0.8754 
F: -0.8468 0.0043 0.0705 
0.0049 -0.8317 0.0201 
0.0690 0.0213 -1.4112 
Eig. Value: -0.8426 -0.8267 -1.4204 
F: -0.7972 -0.0053 0.1116 
0.0009 -1.0543 0.0454 
0.1055 -0.0053 -1.2608 
Eig. Value: -0.7730 -1.0526 -1.2867 
O: -0.9464 0.0851 0.0104 
0.1030 -1.1258 -0.1019 
0.0457 -0.0494 -1.0193 
Eig. Value: -0.9060 -1.2017 -0.9838 
H: 0.5406 -0.2283 -0.2590 
-0.2329 0.5500 0.2578 
-0.2428 0.2407 0.6922 
Eig. Value: 0.3145 1.0902 0.3782 
H: 0.3666 0.0424 0.0836 
0.0368 0.8030 -0.0096 
0.0646 -0.0208 0.4446 
Eig. Value: 0.3183 0.8067 0.4891 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 2.0415 0.0000 -0.0113 
0.0000 2.0718 0.0000 
-0.0113 0.0000 2.0457 
Eig. Value: 2.0718 2.0718 2.0457 
Refractive index (N): 1.4394 0.0000 0.0000 
0.0000 1.4394 0.0000 
0.0000 0.0000 1.4303 
Eig. Value: 1.4394 1.4394 1.4303 
Ɛ0: 7.3921 0.0000 0.0000 
0.0000 7.1626 0.0000 
0.0000 0.0000 8.5873 
Eig. Value: 7.3921 7.1626 8.5873