- Na2SO3 - Na₂SO₃

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in ICSD database; code 4432

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:	147		P-3
Lattice parameters (Å):	5.4587	5.4587		6.1792
Angles (°):	90.0	90.0		120.0

Symmetry (theoretical):

Space group:	147		P-3
Lattice parameters (Å):	5.3266	5.3266		5.8673
Angles (°):	90.0	90.0		120.0

Cell contents:

Number of atoms:	12
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.0000	0.0000	0.0000
Na:	0.0000	0.0000	0.5000
Na:	0.3333	0.6667	0.6565
S:	0.3333	0.6667	0.1592
O:	0.1146	0.3775	0.2658
O:	0.2629	0.8854	0.2658
O:	0.6225	0.7371	0.2658
Na:	0.6667	0.3333	0.3435
S:	0.6667	0.3333	0.8408
O:	0.8854	0.6225	0.7342
O:	0.7371	0.1146	0.7342
O:	0.3775	0.2629	0.7342

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:

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.

Powder Raman

Powder 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.

Choose the polarization of the lasers.

I ∥

I ⊥

I Total

Horizontal:

Xmin:
Xmax:

Vertical:

Ymin:
Ymax:

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1	Ac	0	0	0	0
2	Ac	0	0	0	0
3	Ac	0	0	0	0
4	Eg	96	96	96	96	3.933e+39 2.9	3.611e+39 2.7	7.544e+39 5.6
5	Eg	96	96	96	96	3.933e+39 2.9	5.286e+39 3.9	9.219e+39 6.9
6	Eu	138	138	138	138
7	Eu	138	141	141	138
8	Au	141	141	141	144
9	Ag	144	144	144	155	7.840e+37 0.1	4.739e+35 0.0	7.888e+37 0.1
10	Eg	155	155	155	155	1.030e+39 0.8	1.072e+39 0.8	2.102e+39 1.6
11	Eg	155	155	155	156	1.030e+39 0.8	9.208e+38 0.7	1.950e+39 1.5
12	Ag	183	183	183	183	1.610e+39 1.2	4.188e+37 0.0	1.652e+39 1.2
13	Au	193	193	193	195
14	Eu	195	195	195	195
15	Eu	195	196	196	196
16	Ag	196	203	203	196	4.562e+39 3.4	1.043e+37 0.0	4.572e+39 3.4
17	Eg	206	206	206	206	9.762e+38 0.7	8.128e+38 0.6	1.789e+39 1.3
18	Eg	206	206	206	206	9.763e+38 0.7	1.121e+39 0.8	2.097e+39 1.6
19	Eu	212	212	212	212
20	Eu	212	218	218	212
21	Au	218	229	229	255
22	Eu	255	255	255	255
23	Eu	255	289	289	263
24	Au	289	297	297	321
25	Eu	486	486	486	486
26	Eu	486	487	487	486
27	Eg	487	487	487	487	6.299e+39 4.7	6.122e+39 4.6	1.242e+40 9.2
28	Eg	487	495	495	487	6.300e+39 4.7	9.324e+39 6.9	1.562e+40 11.6
29	Au	612	612	612	620
30	Ag	620	620	620	627	2.994e+39 2.2	1.736e+39 1.3	4.730e+39 3.5
31	Eg	937	937	937	937	1.626e+40 12.1	1.891e+40 14.1	3.517e+40 26.2
32	Eg	937	937	937	937	1.626e+40 12.1	2.005e+40 14.9	3.631e+40 27.0
33	Eu	948	948	948	948
34	Eu	948	974	974	948
35	Au	974	976	976	976
36	Ag	976	1041	1041	997	1.264e+41 94.0	8.024e+39 6.0	1.345e+41 100.0

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥