-    DATOLITE     -    CaBSiO4OH

 

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):  2.5665  4.0360  5.1113 
Angles (°):  90  90.255  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  4.8931  7.6159  9.5879 
Angles (°):  90  90.31  90 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.0000  0.9885  0.1096 
Si:  0.3350  0.4673  0.2648 
B:  0.0854  0.5668  0.4106 
O:  0.3412  0.2432  0.3994 
O:  0.0385  0.6660  0.3035 
O:  0.4592  0.6700  0.3321 
O:  0.2123  0.3160  0.0866 
O:  0.1462  0.2636  0.4162 
H:  0.3381  0.2028  0.4676 
Ca:  0.4268  0.0115  0.6096 
Si:  0.1650  0.5327  0.7648 
B:  0.4146  0.4332  0.9106 
O:  0.1588  0.7568  0.8994 
O:  0.4615  0.3340  0.8035 
O:  0.0408  0.3300  0.8321 
O:  0.2877  0.6840  0.5866 
O:  0.3538  0.7364  0.9162 
H:  0.1619  0.7972  0.9676 
Ca:  0.0732  0.0115  0.8904 
Si:  0.6650  0.5327  0.7352 
B:  0.9146  0.4332  0.5894 
O:  0.6588  0.7568  0.6006 
O:  0.9615  0.3340  0.6965 
O:  0.5408  0.3300  0.6679 
O:  0.7877  0.6840  0.9134 
O:  0.8538  0.7364  0.5838 
H:  0.6619  0.7972  0.5324 
Ca:  0.5732  0.9885  0.3904 
Si:  0.8350  0.4673  0.2352 
B:  0.5854  0.5668  0.0894 
O:  0.8412  0.2432  0.1006 
O:  0.5385  0.6660  0.1965 
O:  0.9592  0.6700  0.1679 
O:  0.7123  0.3160  0.4134 
O:  0.6462  0.2636  0.0838 
H:  0.8381  0.2028  0.0324 
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): 

Ca: 2.4898 -0.0049 -0.0102 
0.0483 2.2310 0.0165 
0.0009 0.0386 2.2890 
Eig. Value: 2.4916 2.2183 2.2999 
Si: 2.6772 -0.1581 0.0935 
-0.0162 3.4008 0.1507 
0.0944 0.1822 3.3002 
Eig. Value: 2.6464 3.5246 3.2072 
B: 1.8660 0.0823 -0.0306 
0.0351 2.4539 0.0876 
-0.0298 0.0535 2.5857 
Eig. Value: 1.8583 2.4309 2.6163 
O: -1.7312 0.3965 -0.1920 
0.4462 -1.8129 0.0469 
-0.2150 0.0599 -1.6130 
Eig. Value: -1.3012 -2.2457 -1.6102 
O: -1.3903 0.0109 0.1807 
0.0425 -1.6586 0.4505 
0.1534 0.4764 -2.1536 
Eig. Value: -1.4855 -1.2694 -2.4475 
O: -1.3838 -0.0363 -0.1848 
-0.0654 -1.4841 -0.5303 
-0.1555 -0.4872 -2.2938 
Eig. Value: -1.3639 -1.2327 -2.5652 
O: -1.3254 0.0920 0.1461 
0.0480 -2.5052 0.2965 
0.1314 0.2324 -1.4630 
Eig. Value: -1.2063 -2.5695 -1.5178 
O: -1.6708 -0.0012 -0.0764 
0.0306 -1.1761 -0.0064 
0.0121 0.0368 -1.2282 
Eig. Value: -1.6736 -1.1719 -1.2296 
H: 0.4685 0.0477 0.0739 
0.0076 0.5513 0.0536 
0.0081 0.0255 0.5767 
Eig. Value: 0.4525 0.5225 0.6214 
Ca: 2.4898 0.0049 -0.0102 
-0.0483 2.2310 -0.0165 
0.0009 -0.0386 2.2890 
Eig. Value: 2.4916 2.2183 2.2999 
Si: 2.6772 0.1581 0.0935 
0.0162 3.4008 -0.1507 
0.0944 -0.1822 3.3002 
Eig. Value: 2.6464 3.5246 3.2072 
B: 1.8660 -0.0823 -0.0306 
-0.0351 2.4539 -0.0876 
-0.0298 -0.0535 2.5856 
Eig. Value: 1.8583 2.4309 2.6163 
O: -1.7312 -0.3965 -0.1920 
-0.4462 -1.8129 -0.0468 
-0.2150 -0.0599 -1.6130 
Eig. Value: -1.3012 -2.2457 -1.6103 
O: -1.3903 -0.0109 0.1807 
-0.0425 -1.6586 -0.4505 
0.1534 -0.4764 -2.1535 
Eig. Value: -1.4855 -1.2694 -2.4475 
O: -1.3838 0.0363 -0.1848 
0.0654 -1.4841 0.5303 
-0.1555 0.4872 -2.2938 
Eig. Value: -1.3639 -1.2326 -2.5651 
O: -1.3254 -0.0920 0.1461 
-0.0480 -2.5052 -0.2965 
0.1314 -0.2324 -1.4630 
Eig. Value: -1.2063 -2.5695 -1.5178 
O: -1.6708 0.0012 -0.0764 
-0.0306 -1.1761 0.0064 
0.0121 -0.0368 -1.2282 
Eig. Value: -1.6736 -1.1719 -1.2296 
H: 0.4685 -0.0477 0.0739 
-0.0076 0.5513 -0.0536 
0.0081 -0.0255 0.5767 
Eig. Value: 0.4525 0.5225 0.6214 
Ca: 2.4898 -0.0049 -0.0102 
0.0483 2.2310 0.0165 
0.0009 0.0386 2.2890 
Eig. Value: 2.4916 2.2183 2.2999 
Si: 2.6772 -0.1581 0.0935 
-0.0162 3.4008 0.1507 
0.0944 0.1822 3.3002 
Eig. Value: 2.6464 3.5246 3.2072 
B: 1.8660 0.0823 -0.0306 
0.0351 2.4539 0.0876 
-0.0298 0.0535 2.5857 
Eig. Value: 1.8583 2.4309 2.6163 
O: -1.7312 0.3965 -0.1920 
0.4462 -1.8129 0.0469 
-0.2150 0.0599 -1.6130 
Eig. Value: -1.3012 -2.2457 -1.6102 
O: -1.3903 0.0109 0.1807 
0.0425 -1.6586 0.4505 
0.1534 0.4764 -2.1536 
Eig. Value: -1.4855 -1.2694 -2.4475 
O: -1.3838 -0.0363 -0.1848 
-0.0654 -1.4841 -0.5303 
-0.1555 -0.4872 -2.2938 
Eig. Value: -1.3639 -1.2327 -2.5652 
O: -1.3254 0.0920 0.1461 
0.0480 -2.5052 0.2965 
0.1314 0.2324 -1.4630 
Eig. Value: -1.2063 -2.5695 -1.5178 
O: -1.6708 -0.0012 -0.0764 
0.0306 -1.1761 -0.0064 
0.0121 0.0368 -1.2282 
Eig. Value: -1.6736 -1.1719 -1.2296 
H: 0.4685 0.0477 0.0739 
0.0076 0.5513 0.0536 
0.0081 0.0255 0.5767 
Eig. Value: 0.4525 0.5225 0.6214 
Ca: 2.4898 0.0049 -0.0102 
-0.0483 2.2310 -0.0165 
0.0009 -0.0386 2.2890 
Eig. Value: 2.4916 2.2183 2.2999 
Si: 2.6772 0.1581 0.0935 
0.0162 3.4008 -0.1507 
0.0944 -0.1822 3.3002 
Eig. Value: 2.6464 3.5246 3.2072 
B: 1.8660 -0.0823 -0.0306 
-0.0351 2.4539 -0.0876 
-0.0298 -0.0535 2.5856 
Eig. Value: 1.8583 2.4309 2.6163 
O: -1.7312 -0.3965 -0.1920 
-0.4462 -1.8129 -0.0468 
-0.2150 -0.0599 -1.6130 
Eig. Value: -1.3012 -2.2457 -1.6103 
O: -1.3903 -0.0109 0.1807 
-0.0425 -1.6586 -0.4505 
0.1534 -0.4764 -2.1535 
Eig. Value: -1.4855 -1.2694 -2.4475 
O: -1.3838 0.0363 -0.1848 
0.0654 -1.4841 0.5303 
-0.1555 0.4872 -2.2938 
Eig. Value: -1.3639 -1.2326 -2.5651 
O: -1.3254 -0.0920 0.1461 
-0.0480 -2.5052 -0.2965 
0.1314 -0.2324 -1.4630 
Eig. Value: -1.2063 -2.5695 -1.5178 
O: -1.6708 0.0012 -0.0764 
-0.0306 -1.1761 0.0064 
0.0121 -0.0368 -1.2282 
Eig. Value: -1.6736 -1.1719 -1.2296 
H: 0.4685 -0.0477 0.0739 
-0.0076 0.5513 -0.0536 
0.0081 -0.0255 0.5767 
Eig. Value: 0.4525 0.5225 0.6214 
Atom type 

Dielectric tensors: 

 
Ɛ2.6638 0.0000 0.0183 
0.0000 2.7755 0.0000 
0.0183 0.0000 2.7872 
Eig. Value: 2.6612 2.7755 2.7898 
Refractive index (N): 1.6321 -0.0000 0.1351 
-0.0000 1.6660 -0.0000 
0.1351 -0.0000 1.6695 
Eig. Value: 1.6313 1.6660 1.6703 
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