- Na2S2O8 - Na₂S₂O₈

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 171374

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:	2		P-1
Lattice parameters (Å):	4.7800	5.5750		6.0910
Angles (°):	101.871	103.337		97.418

Symmetry (theoretical):

Space group:	2		P-1
Lattice parameters (Å):	4.8114	5.6478		5.9868
Angles (°):	101.93	102.87		98.57

Cell contents:

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

Atomic positions (theoretical):

Na:	0.0255	0.3136	0.2005
S:	0.6134	0.7787	0.2482
O:	0.5812	0.0343	0.4176
O:	0.7737	0.8947	0.1087
O:	0.3204	0.6452	0.1246
O:	0.7724	0.6484	0.3997
Na:	0.9745	0.6864	0.7995
S:	0.3866	0.2213	0.7518
O:	0.4188	0.9657	0.5824
O:	0.2263	0.1053	0.8913
O:	0.6796	0.3548	0.8754
O:	0.2276	0.3516	0.6003

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	0	0	0	0
2	0	0	0	0
3	0	0	0	0
4	78	85	84	78
5	93	93	93	93	9.562e+39 1.1	8.584e+39 1.0	1.815e+40 2.2
6	103	103	103	103	5.152e+39 0.6	3.624e+39 0.4	8.776e+39 1.0
7	114	116	116	116
8	116	125	117	125	6.506e+39 0.8	6.151e+39 0.7	1.266e+40 1.5
9	125	127	125	125	3.664e+39 0.4	2.019e+39 0.2	5.683e+39 0.7
10	127	135	136	127
11	168	172	172	169
12	176	176	176	176	5.103e+39 0.6	2.434e+39 0.3	7.537e+39 0.9
13	187	189	189	189
14	189	204	194	189	1.845e+39 0.2	4.222e+38 0.1	2.267e+39 0.3
15	204	208	204	204	1.158e+40 1.4	7.297e+39 0.9	1.888e+40 2.3
16	210	224	231	231
17	231	231	233	235	2.644e+40 3.2	1.555e+40 1.9	4.199e+40 5.0
18	338	338	338	338	9.600e+39 1.1	5.165e+39 0.6	1.477e+40 1.8
19	376	376	376	376
20	408	408	408	408	6.815e+39 0.8	5.249e+39 0.6	1.206e+40 1.4
21	445	446	445	445
22	531	531	534	537
23	537	537	537	538	8.214e+39 1.0	7.033e+39 0.8	1.525e+40 1.8
24	539	549	545	550
25	550	550	550	552	6.933e+39 0.8	8.373e+39 1.0	1.531e+40 1.8
26	570	570	580	570
27	621	621	621	621	4.543e+39 0.5	7.191e+39 0.9	1.173e+40 1.4
28	691	706	723	731
29	781	781	781	781	5.203e+41 62.2	3.166e+41 37.8	8.369e+41 100.0
30	834	834	834	834	1.431e+41 17.1	2.103e+40 2.5	1.641e+41 19.6
31	1034	1038	1041	1045
32	1064	1064	1064	1064	1.705e+41 20.4	2.696e+39 0.3	1.732e+41 20.7
33	1236	1240	1237	1240
34	1240	1247	1240	1246	9.369e+39 1.1	8.662e+39 1.0	1.803e+40 2.2
35	1251	1275	1275	1275
36	1275	1292	1296	1279	1.471e+40 1.8	2.096e+40 2.5	3.568e+40 4.3

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥