-    SODIUM HYDROGEN SULFATE     -    NaHSO4

 

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:  P-1 
Lattice parameters (Å):  6.7080  6.9950  7.1140 
Angles (°):  75.53  84.09  87.57 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  6.3304  6.7206  7.6271 
Angles (°):  83.51  92.04  86.33 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.4750  0.3438  0.6698 
Na:  0.8312  0.1599  0.3572 
S:  0.3610  0.1611  0.2977 
S:  0.9646  0.3329  0.7668 
O:  0.2670  0.2440  0.1097 
O:  0.4784  0.3222  0.3600 
O:  0.1857  0.1133  0.4081 
O:  0.5032  0.9907  0.2716 
O:  0.8264  0.3975  0.9054 
O:  0.1388  0.4600  0.7379 
O:  0.0625  0.1199  0.8450 
O:  0.8405  0.3018  0.6125 
H:  0.1492  0.1368  0.9567 
H:  0.2203  0.4055  0.1009 
Na:  0.5250  0.6562  0.3302 
Na:  0.1688  0.8401  0.6428 
S:  0.6390  0.8389  0.7023 
S:  0.0354  0.6671  0.2332 
O:  0.7330  0.7560  0.8903 
O:  0.5216  0.6778  0.6400 
O:  0.8143  0.8867  0.5919 
O:  0.4968  0.0093  0.7284 
O:  0.1736  0.6025  0.0946 
O:  0.8612  0.5400  0.2621 
O:  0.9375  0.8801  0.1550 
O:  0.1595  0.6982  0.3875 
H:  0.8508  0.8632  0.0433 
H:  0.7797  0.5945  0.8991 
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.
   

Available spectra for SODIUM HYDROGEN SULFATE



6 spectra available in the database:

ID: CalcCond: Comment:
w000375  ExpVol  SODIUM ACID SULFATE; different hydrogen order 
w000364  ExpVol  SODIUM ACID SULFATE 
w000374  TheoStr  SODIUM ACID SULFATE; different hydrogen order 
w000372  TheoStr  SODIUM ACID SULFATE; different hydrogen order 
w000373  ExpVol  SODIUM ACID SULFATE; different hydrogen order 
w000363  TheoStr  SODIUM ACID SULFATE