-    ARMALCOLITE     -    MgTi2O5

 

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:  63  Cmcm 
Lattice parameters (Å):  3.7504  9.7762  10.0341 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  63  Cmcm 
Lattice parameters (Å):  5.1235  5.1235  9.7483 
Angles (°):  90  90  42.46 

Cell contents: 

Number of atoms:  16 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.8010  0.8010  0.2500 
Mg:  0.1350  0.1350  0.4365 
Mg:  0.2160  0.2160  0.2500 
Mg:  0.0482  0.0482  0.8859 
Mg:  0.3130  0.3130  0.9402 
Ti:  0.1990  0.1990  0.7500 
Ti:  0.8650  0.8650  0.9365 
O:  0.7840  0.7840  0.7500 
O:  0.9518  0.9518  0.3859 
0.6870  0.6870  0.4402 
0.1350  0.1350  0.0635 
0.0482  0.0482  0.6141 
0.3130  0.3130  0.5598 
0.8650  0.8650  0.5635 
0.9518  0.9518  0.1141 
0.6870  0.6870  0.0598 
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): 

Mg: 1.7468 -0.0000 0.0000 
0.0000 2.2215 0.0000 
0.0000 0.0000 2.3987 
Eig. Value: 1.7468 2.2215 2.3987 
Mg: 5.4844 -0.0000 -0.0000 
-0.0000 5.3076 -0.3653 
0.0000 -0.9106 4.5229 
Eig. Value: 5.4844 5.6642 4.1663 
Mg: -1.8343 0.0000 -0.0000 
0.0000 -1.6322 0.0000 
-0.0000 0.0000 -4.2139 
Eig. Value: -1.8343 -1.6322 -4.2139 
Mg: -1.0279 -0.0000 -0.0000 
0.0000 -3.4022 -0.3413 
-0.0000 -0.3232 -2.1001 
Eig. Value: -1.0279 -3.4820 -2.0202 
Mg: -4.4128 -0.0000 0.0000 
0.0000 -2.2001 0.4723 
-0.0000 0.2516 -1.5152 
Eig. Value: -4.4128 -2.3559 -1.3594 
Ti: 1.7468 0.0000 -0.0000 
-0.0000 2.2215 -0.0000 
-0.0000 -0.0000 2.3987 
Eig. Value: 1.7468 2.2215 2.3987 
Ti: 5.4844 -0.0000 -0.0000 
-0.0000 5.3076 0.3653 
0.0000 0.9106 4.5229 
Eig. Value: 5.4844 5.6642 4.1663 
O: -1.8343 0.0000 0.0000 
0.0000 -1.6322 0.0000 
-0.0000 -0.0000 -4.2139 
Eig. Value: -1.8343 -1.6322 -4.2139 
O: -1.0279 0.0000 -0.0000 
0.0000 -3.4022 0.3413 
0.0000 0.3232 -2.1001 
Eig. Value: -1.0279 -3.4820 -2.0202 
-4.4128 0.0000 0.0000 
0.0000 -2.2001 -0.4723 
-0.0000 -0.2516 -1.5152 
Eig. Value: -4.4128 -2.3559 -1.3594 
5.4844 0.0000 0.0000 
-0.0000 5.3076 0.3653 
0.0000 0.9106 4.5229 
Eig. Value: 5.4844 5.6642 4.1663 
-1.0279 -0.0000 -0.0000 
0.0000 -3.4022 0.3413 
-0.0000 0.3232 -2.1001 
Eig. Value: -1.0279 -3.4820 -2.0202 
-4.4128 0.0000 -0.0000 
0.0000 -2.2001 -0.4723 
-0.0000 -0.2516 -1.5152 
Eig. Value: -4.4128 -2.3559 -1.3594 
5.4844 -0.0000 0.0000 
-0.0000 5.3076 -0.3653 
0.0000 -0.9106 4.5229 
Eig. Value: 5.4844 5.6642 4.1663 
-1.0279 0.0000 0.0000 
0.0000 -3.4022 -0.3413 
-0.0000 -0.3232 -2.1001 
Eig. Value: -1.0279 -3.4820 -2.0202 
-4.4128 -0.0000 -0.0000 
0.0000 -2.2001 0.4723 
-0.0000 0.2516 -1.5152 
Eig. Value: -4.4128 -2.3559 -1.3594 
Atom type 

Dielectric tensors: 

 
Ɛ4.7772 0.0000 0.0000 
0.0000 4.8117 0.0000 
0.0000 0.0000 4.5104 
Eig. Value: 4.7772 4.8117 4.5104 
Refractive index (N): 2.1857 0.0000 0.0000 
0.0000 2.1936 0.0000 
0.0000 0.0000 2.1238 
Eig. Value: 2.1857 2.1936 2.1238 
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