-    Na3H(SO4)2     -    Na3H(SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 35196 

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  P1_21/c_1 
Lattice parameters (Å):  8.6480  9.6480  9.1430 
Angles (°):  90.0  108.77  90.0 

Symmetry (theoretical): 

Space group:  14  P1_21/c_1 
Lattice parameters (Å):  8.5812  9.6449  9.1981 
Angles (°):  90.00  108.41  90.00 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition:  36 

Atomic positions (theoretical):

16:  0.1417  0.3078  0.8642 
16:  0.6313  0.3208  0.4070 
11:  0.0000  0.0000  0.0000 
11:  0.5000  0.0000  0.5000 
11:  0.7360  0.9996  0.2695 
11:  0.3839  0.1583  0.1321 
8:  0.1588  0.1562  0.8819 
8:  0.2569  0.3757  0.9982 
8:  0.9668  0.3459  0.8589 
8:  0.1625  0.3566  0.7219 
8:  0.6085  0.3613  0.5519 
8:  0.8103  0.3378  0.4234 
8:  0.5868  0.1746  0.3699 
8:  0.5356  0.4117  0.2821 
1:  0.8925  0.2591  0.8892 
16:  0.8583  0.8078  0.6358 
16:  0.3687  0.8208  0.0930 
11:  0.0000  0.5000  0.5000 
11:  0.5000  0.5000  0.0000 
11:  0.2640  0.4996  0.2305 
11:  0.6161  0.6583  0.3679 
8:  0.8412  0.6562  0.6181 
8:  0.7431  0.8757  0.5018 
8:  0.0332  0.8459  0.6411 
8:  0.8375  0.8566  0.7781 
8:  0.3915  0.8613  0.9481 
8:  0.1897  0.8378  0.0766 
8:  0.4132  0.6746  0.1301 
8:  0.4644  0.9117  0.2179 
1:  0.1075  0.7591  0.6108 
16:  0.8583  0.6922  0.1358 
16:  0.3687  0.6792  0.5930 
11:  0.2640  0.0004  0.7305 
11:  0.6161  0.8417  0.8679 
8:  0.8412  0.8438  0.1181 
8:  0.7431  0.6243  0.0018 
8:  0.0332  0.6541  0.1411 
8:  0.8375  0.6434  0.2781 
8:  0.3915  0.6387  0.4481 
8:  0.1897  0.6622  0.5766 
8:  0.4132  0.8254  0.6301 
8:  0.4644  0.5883  0.7179 
1:  0.1075  0.7409  0.1108 
16:  0.1417  0.1922  0.3642 
16:  0.6313  0.1792  0.9070 
11:  0.7360  0.5004  0.7695 
11:  0.3839  0.3417  0.6321 
8:  0.1588  0.3438  0.3819 
8:  0.2569  0.1243  0.4982 
8:  0.9668  0.1541  0.3589 
8:  0.1625  0.1434  0.2219 
8:  0.6085  0.1387  0.0519 
8:  0.8103  0.1622  0.9234 
8:  0.5868  0.3254  0.8699 
8:  0.5356  0.0883  0.7821 
1:  0.8925  0.2409  0.3892 
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.
       

Single Crystal Raman spectra

Single crystal Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

The Raman measurements performed on single crystals employ polarized lasers and allow for the selection of specific elements of the individual Raman tensors of the Raman-active modes.

By convention, in the following we assume a measurement as X(XZ)Z, i.e. incident laser polarized along the X axis, emergent light polarized along the Z axis. If the crystal is aligned with the xyz reference frame, we sample the αxz element. As you rotate the crystal you can sample other entries of the Raman tensor or various linear combineations.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 


Choose the orientation of the crystal with respect to the reference system:

 
Rotation around X axis:
Rotation around Z axis:
Rotation around Y axis: