- Na2SO3 - Na₂SO₃

Theoretical atomic positions and lattice parameters at experimental volum from 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):	5.4404	5.4404		6.2209
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	0.6647
S:	0.3333	0.6667	0.1706
O:	0.1180	0.3815	0.2696
O:	0.2635	0.8820	0.2696
O:	0.6185	0.7365	0.2696
Na:	0.6667	0.3333	0.3353
S:	0.6667	0.3333	0.8294
O:	0.8820	0.6185	0.7304
O:	0.7365	0.1180	0.7304
O:	0.3815	0.2635	0.7304

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	51	51	51	51	4.270e+39 4.2	3.754e+39 3.7	8.023e+39 7.9
5	Eg	51	51	51	51	4.269e+39 4.2	5.896e+39 5.8	1.017e+40 10.0
6	Ag	95	95	95	95	1.620e+39 1.6	1.371e+36 0.0	1.621e+39 1.6
7	Au	105	105	105	119
8	Eu	120	120	120	120
9	Eu	120	130	130	120
10	Eg	134	134	134	134	8.749e+38 0.9	7.206e+38 0.7	1.596e+39 1.6
11	Eg	134	134	134	134	8.748e+38 0.9	1.113e+39 1.1	1.988e+39 1.9
12	Eu	141	141	141	141
13	Eu	141	144	144	141
14	Au	144	151	151	160
15	Ag	160	160	160	168	1.524e+39 1.5	1.645e+38 0.2	1.688e+39 1.7
16	Ag	169	169	169	169	4.049e+39 4.0	1.650e+37 0.0	4.065e+39 4.0
17	Au	170	170	170	177
18	Eg	177	177	177	177	6.891e+38 0.7	5.740e+38 0.6	1.263e+39 1.2
19	Eg	177	177	177	181	6.892e+38 0.7	7.568e+38 0.7	1.446e+39 1.4
20	Eu	181	181	181	181
21	Eu	181	196	196	210
22	Eu	210	210	210	210
23	Eu	210	242	242	211
24	Au	242	262	262	277
25	Eu	470	470	470	470
26	Eu	470	473	473	470
27	Eg	473	473	473	473	6.047e+39 5.9	9.697e+39 9.5	1.574e+40 15.4
28	Eg	473	477	477	473	6.047e+39 5.9	5.118e+39 5.0	1.117e+40 10.9
29	Au	595	595	595	604
30	Ag	604	604	604	607	5.673e+39 5.6	1.394e+39 1.4	7.066e+39 6.9
31	Eg	915	915	915	915	1.613e+40 15.8	2.359e+40 23.1	3.972e+40 38.9
32	Eg	915	915	915	915	1.613e+40 15.8	1.472e+40 14.4	3.085e+40 30.2
33	Eu	925	925	925	925
34	Eu	925	949	949	925
35	Au	949	953	953	953
36	Ag	953	1016	1016	970	9.014e+40 88.4	1.188e+40 11.6	1.020e+41 100.0

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥