-    AUSTINITE     -    CaZnAsO4OH

 

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:  19  P2_12_12_1 
Lattice parameters (Å):  7.5092  9.0438  5.9343 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  19  P2_12_12_1 
Lattice parameters (Å):  7.4751  9.0687  5.9450 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  36 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

As:  0.6274  0.6741  0.5166 
Zn:  0.2344  0.4942  0.2427 
Ca:  0.6299  0.3260  0.4735 
O:  0.4504  0.5545  0.4904 
O:  0.7979  0.5588  0.5894 
O:  0.3463  0.2661  0.2315 
O:  0.3903  0.2866  0.7540 
O:  0.1074  0.4321  0.5090 
H:  0.9905  0.4852  0.5233 
As:  0.8726  0.3259  0.0166 
Zn:  0.2656  0.5058  0.7427 
Ca:  0.8701  0.6740  0.9735 
O:  0.0496  0.4455  0.9904 
O:  0.7021  0.4412  0.0894 
O:  0.1537  0.7339  0.7315 
O:  0.1097  0.7134  0.2540 
O:  0.3926  0.5679  0.0090 
H:  0.5095  0.5148  0.0233 
As:  0.3726  0.1741  0.9834 
Zn:  0.7656  0.9942  0.2573 
Ca:  0.3701  0.8260  0.0265 
O:  0.5496  0.0545  0.0096 
O:  0.2021  0.0588  0.9106 
O:  0.6537  0.7661  0.2685 
O:  0.6097  0.7866  0.7460 
O:  0.8926  0.9321  0.9910 
H:  0.0095  0.9852  0.9767 
As:  0.1274  0.8259  0.4834 
Zn:  0.7344  0.0058  0.7573 
Ca:  0.1299  0.1740  0.5265 
O:  0.9504  0.9455  0.5096 
O:  0.2979  0.9412  0.4106 
O:  0.8463  0.2339  0.7685 
O:  0.8903  0.2134  0.2460 
O:  0.6074  0.0679  0.4910 
H:  0.4905  0.0148  0.4767 
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): 

As: 3.3892 0.1914 0.1346 
0.1233 3.4811 0.0136 
0.0420 0.0255 3.2058 
Eig. Value: 3.3021 3.6110 3.1630 
Zn: 2.2912 -0.0176 0.2184 
-0.0497 2.4185 0.3472 
-0.1452 0.3799 2.3085 
Eig. Value: 2.2993 2.7311 1.9877 
Ca: 2.1616 -0.0383 -0.1028 
0.1555 2.4767 0.0437 
-0.0335 -0.0443 2.5080 
Eig. Value: 2.1389 2.4833 2.5242 
O: -2.3199 -0.6979 0.0123 
-0.5688 -1.8469 -0.0347 
-0.0303 -0.0716 -1.4781 
Eig. Value: -2.7606 -1.3902 -1.4941 
O: -2.1269 0.5724 -0.2260 
0.4297 -1.7595 0.0279 
-0.1545 0.0356 -1.2974 
Eig. Value: -2.5022 -1.4478 -1.2338 
O: -1.4034 0.1776 0.1358 
0.1691 -1.8374 -0.5141 
0.1347 -0.4361 -2.0369 
Eig. Value: -1.3394 -1.4724 -2.4659 
O: -1.4057 0.0301 0.0870 
0.0739 -1.9359 0.5913 
0.0266 0.4861 -1.9162 
Eig. Value: -1.4740 -2.4649 -1.3189 
O: -1.9046 0.2134 0.0772 
0.1945 -1.5620 -0.0138 
0.0515 -0.0436 -1.5742 
Eig. Value: -2.0110 -1.4669 -1.5629 
H: 1.3184 -0.5391 -0.1884 
-0.4507 0.5653 0.0686 
-0.1275 0.0422 0.2805 
Eig. Value: 1.5849 0.3263 0.2532 
As: 3.3892 0.1914 -0.1346 
0.1233 3.4811 -0.0136 
-0.0420 -0.0255 3.2058 
Eig. Value: 3.3021 3.6110 3.1630 
Zn: 2.2912 -0.0176 -0.2184 
-0.0497 2.4185 -0.3472 
0.1452 -0.3799 2.3085 
Eig. Value: 2.2993 2.7311 1.9877 
Ca: 2.1616 -0.0383 0.1028 
0.1555 2.4767 -0.0437 
0.0335 0.0443 2.5080 
Eig. Value: 2.1389 2.4833 2.5242 
O: -2.3199 -0.6979 -0.0123 
-0.5688 -1.8469 0.0347 
0.0303 0.0716 -1.4781 
Eig. Value: -2.7606 -1.3902 -1.4941 
O: -2.1269 0.5724 0.2260 
0.4297 -1.7595 -0.0279 
0.1545 -0.0356 -1.2974 
Eig. Value: -2.5022 -1.4478 -1.2338 
O: -1.4034 0.1776 -0.1358 
0.1691 -1.8374 0.5141 
-0.1347 0.4361 -2.0369 
Eig. Value: -1.3394 -1.4724 -2.4659 
O: -1.4057 0.0301 -0.0870 
0.0739 -1.9359 -0.5913 
-0.0266 -0.4861 -1.9162 
Eig. Value: -1.4740 -2.4649 -1.3189 
O: -1.9046 0.2134 -0.0772 
0.1945 -1.5620 0.0138 
-0.0515 0.0436 -1.5742 
Eig. Value: -2.0110 -1.4669 -1.5629 
H: 1.3184 -0.5391 0.1884 
-0.4507 0.5653 -0.0686 
0.1275 -0.0422 0.2805 
Eig. Value: 1.5849 0.3263 0.2532 
As: 3.3892 -0.1914 0.1346 
-0.1233 3.4811 -0.0136 
0.0420 -0.0255 3.2058 
Eig. Value: 3.3021 3.6110 3.1630 
Zn: 2.2912 0.0176 0.2184 
0.0497 2.4185 -0.3472 
-0.1452 -0.3799 2.3085 
Eig. Value: 2.2993 2.7311 1.9877 
Ca: 2.1616 0.0383 -0.1028 
-0.1555 2.4767 -0.0437 
-0.0335 0.0443 2.5080 
Eig. Value: 2.1389 2.4833 2.5242 
O: -2.3199 0.6979 0.0123 
0.5688 -1.8469 0.0347 
-0.0303 0.0716 -1.4781 
Eig. Value: -2.7606 -1.3902 -1.4941 
O: -2.1269 -0.5724 -0.2260 
-0.4297 -1.7595 -0.0279 
-0.1545 -0.0356 -1.2974 
Eig. Value: -2.5022 -1.4478 -1.2338 
O: -1.4034 -0.1776 0.1358 
-0.1691 -1.8374 0.5141 
0.1347 0.4361 -2.0369 
Eig. Value: -1.3394 -1.4724 -2.4659 
O: -1.4057 -0.0301 0.0870 
-0.0739 -1.9359 -0.5913 
0.0266 -0.4861 -1.9162 
Eig. Value: -1.4740 -2.4649 -1.3189 
O: -1.9046 -0.2134 0.0772 
-0.1945 -1.5620 0.0138 
0.0515 0.0436 -1.5742 
Eig. Value: -2.0110 -1.4669 -1.5629 
H: 1.3184 0.5391 -0.1884 
0.4507 0.5653 -0.0686 
-0.1275 -0.0422 0.2805 
Eig. Value: 1.5849 0.3263 0.2532 
As: 3.3892 -0.1914 -0.1346 
-0.1233 3.4811 0.0136 
-0.0420 0.0255 3.2058 
Eig. Value: 3.3021 3.6110 3.1630 
Zn: 2.2912 0.0176 -0.2184 
0.0497 2.4185 0.3472 
0.1452 0.3799 2.3085 
Eig. Value: 2.2993 2.7311 1.9877 
Ca: 2.1616 0.0383 0.1028 
-0.1555 2.4767 0.0437 
0.0335 -0.0443 2.5080 
Eig. Value: 2.1389 2.4833 2.5242 
O: -2.3199 0.6979 -0.0123 
0.5688 -1.8469 -0.0347 
0.0303 -0.0716 -1.4781 
Eig. Value: -2.7606 -1.3902 -1.4941 
O: -2.1269 -0.5724 0.2260 
-0.4297 -1.7595 0.0279 
0.1545 0.0356 -1.2974 
Eig. Value: -2.5022 -1.4478 -1.2338 
O: -1.4034 -0.1776 -0.1358 
-0.1691 -1.8374 -0.5141 
-0.1347 -0.4361 -2.0369 
Eig. Value: -1.3394 -1.4724 -2.4659 
O: -1.4057 -0.0301 -0.0870 
-0.0739 -1.9359 0.5913 
-0.0266 0.4861 -1.9162 
Eig. Value: -1.4740 -2.4649 -1.3189 
O: -1.9046 -0.2134 -0.0772 
-0.1945 -1.5620 -0.0138 
-0.0515 -0.0436 -1.5742 
Eig. Value: -2.0110 -1.4669 -1.5629 
H: 1.3184 0.5391 0.1884 
0.4507 0.5653 0.0686 
0.1275 0.0422 0.2805 
Eig. Value: 1.5849 0.3263 0.2532 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 3.3631 0.0000 0.0000 
0.0000 3.4106 0.0000 
0.0000 0.0000 3.3587 
Eig. Value: 3.3631 3.4106 3.3587 
Refractive index (N): 1.8339 0.0000 0.0000 
0.0000 1.8468 0.0000 
0.0000 0.0000 1.8327 
Eig. Value: 1.8339 1.8468 1.8327 
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