-    WEBERITE     -    Na2MgAlF7

 

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:  74  Imma 
Lattice parameters (Å):  7.0600  10.0000  7.3030 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  74  Imma 
Lattice parameters (Å):  7.1260  7.1260  7.1260 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  22 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.0000  0.0000  0.0000 
Na:  0.0814  0.8314  0.2500 
Mg:  0.5000  0.5000  0.5000 
Al:  0.5000  0.5000  0.0000 
F:  0.3814  0.1314  0.2500 
F:  0.1613  0.7259  0.4354 
F:  0.8222  0.6263  0.5756 
Na:  0.5000  0.0000  0.5000 
Mg:  0.5000  0.0000  0.0000 
Al:  0.0000  0.5000  0.5000 
F:  0.7906  0.7259  0.0646 
F:  0.5507  0.2466  0.9244 
Na:  0.9186  0.1686  0.7500 
F:  0.6186  0.8686  0.7500 
F:  0.2094  0.2741  0.9354 
F:  0.4493  0.3737  0.6959 
F:  0.8387  0.2741  0.5646 
F:  0.1778  0.7534  0.8041 
F:  0.1778  0.3737  0.4244 
F:  0.4493  0.7534  0.0756 
F:  0.5507  0.6263  0.3041 
F:  0.8222  0.2466  0.1959 
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: 1.1134 0.0000 -0.0000 
-0.0000 0.9940 0.1026 
0.0000 0.0954 1.0016 
Eig. Value: 1.1134 0.8988 1.0969 
Na: 1.0268 -0.0000 0.0000 
-0.0000 1.0265 -0.0000 
0.0000 0.0000 1.1009 
Eig. Value: 1.0268 1.0265 1.1009 
Mg: 1.9047 0.0000 -0.1058 
-0.0000 2.0051 0.0000 
-0.0672 -0.0000 1.8551 
Eig. Value: 1.9699 2.0051 1.7899 
Al: 2.6849 -0.0000 0.0000 
0.0000 2.7268 -0.1487 
-0.0000 -0.1758 2.6771 
Eig. Value: 2.6849 2.8661 2.5378 
F: -1.0987 -0.0000 -0.0000 
-0.0000 -0.8832 0.0000 
0.0000 0.0000 -0.8731 
Eig. Value: -1.0987 -0.8832 -0.8731 
F: -0.7853 -0.0000 0.0000 
0.0000 -0.8530 0.1220 
-0.0000 0.1289 -1.1497 
Eig. Value: -0.7853 -0.8071 -1.1956 
F: -1.0151 0.2156 0.0958 
0.2126 -1.0408 -0.1877 
0.0952 -0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
Na: 1.1134 -0.0000 0.0000 
-0.0000 0.9940 -0.1026 
0.0000 -0.0954 1.0016 
Eig. Value: 1.1134 0.8988 1.0969 
Mg: 1.9047 0.0000 0.1058 
0.0000 2.0051 -0.0000 
0.0672 -0.0000 1.8551 
Eig. Value: 1.9699 2.0051 1.7899 
Al: 2.6849 0.0000 -0.0000 
0.0000 2.7268 0.1487 
-0.0000 0.1758 2.6771 
Eig. Value: 2.6849 2.8661 2.5378 
F: -0.7853 0.0000 0.0000 
0.0000 -0.8530 -0.1220 
-0.0000 -0.1289 -1.1497 
Eig. Value: -0.7853 -0.8071 -1.1956 
F: -1.0151 0.2156 -0.0958 
0.2126 -1.0408 0.1877 
-0.0952 0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
Na: 1.0268 -0.0000 0.0000 
-0.0000 1.0265 -0.0000 
0.0000 0.0000 1.1009 
Eig. Value: 1.0268 1.0265 1.1009 
F: -1.0987 -0.0000 -0.0000 
-0.0000 -0.8832 0.0000 
0.0000 0.0000 -0.8731 
Eig. Value: -1.0987 -0.8832 -0.8731 
F: -0.7853 0.0000 0.0000 
0.0000 -0.8530 -0.1220 
-0.0000 -0.1289 -1.1497 
Eig. Value: -0.7853 -0.8071 -1.1956 
F: -1.0151 -0.2156 0.0958 
-0.2126 -1.0408 0.1877 
0.0952 0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
F: -0.7853 -0.0000 0.0000 
0.0000 -0.8530 0.1220 
-0.0000 0.1289 -1.1497 
Eig. Value: -0.7853 -0.8071 -1.1956 
F: -1.0151 -0.2156 -0.0958 
-0.2126 -1.0408 -0.1877 
-0.0952 -0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
F: -1.0151 0.2156 0.0958 
0.2126 -1.0408 -0.1877 
0.0952 -0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
F: -1.0151 0.2156 -0.0958 
0.2126 -1.0408 0.1877 
-0.0952 0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
F: -1.0151 -0.2156 0.0958 
-0.2126 -1.0408 0.1877 
0.0952 0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
F: -1.0151 -0.2156 -0.0958 
-0.2126 -1.0408 -0.1877 
-0.0952 -0.1908 -0.8656 
Eig. Value: -0.8525 -1.3323 -0.7367 
Atom type 

Dielectric tensors: 

 
Ɛ1.8849 0.0000 0.0000 
-0.0000 1.8818 0.0000 
0.0000 -0.0000 1.8653 
Eig. Value: 1.8849 1.8818 1.8653 
Refractive index (N): 1.3729 0.0000 0.0000 
-0.0000 1.3718 0.0000 
0.0000 -0.0000 1.3657 
Eig. Value: 1.3729 1.3718 1.3657 
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