- Na2Mg(SO3)2(H2O)2 - Na₂Mg(SO₃)₂(H₂O)₂

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 35767

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):	7.5240	5.9030		5.1780
Angles (°):	106.25	109.80		101.49

Symmetry (theoretical):

Space group:	2		P-1
Lattice parameters (Å):	7.5073	5.9062		5.1579
Angles (°):	106.21	111.17		98.77

Cell contents:

Number of atoms:	17
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Mg:	0.5000	0.5000	0.5000
Na:	0.6676	0.9949	0.3477
S:	0.2680	0.6272	0.9249
O:	0.3715	0.7150	0.2663
O:	0.1522	0.8147	0.8645
O:	0.4395	0.6964	0.8395
O:	0.2344	0.2179	0.3186
H:	0.0980	0.2410	0.2700
H:	0.2135	0.0701	0.1428
Na:	0.3324	0.0051	0.6523
S:	0.7320	0.3728	0.0751
O:	0.6285	0.2850	0.7337
O:	0.8478	0.1853	0.1355
O:	0.5605	0.3036	0.1605
O:	0.7656	0.7821	0.6814
H:	0.9020	0.7590	0.7300
H:	0.7865	0.9299	0.8572

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	115	115	115	115	1.318e+39 0.8	1.072e+38 0.1	1.425e+39 0.9
5	119	119	119	119	1.884e+39 1.2	1.684e+39 1.0	3.567e+39 2.2
6	135	135	135	135	8.203e+38 0.5	8.167e+38 0.5	1.637e+39 1.0
7	142	146	146	143
8	152	153	152	154
9	154	154	154	160	6.055e+39 3.8	8.814e+38 0.5	6.936e+39 4.3
10	164	164	164	164	7.654e+38 0.5	6.953e+38 0.4	1.461e+39 0.9
11	173	173	174	174
12	174	174	174	174	3.223e+39 2.0	8.411e+38 0.5	4.064e+39 2.5
13	182	184	182	182
14	195	195	195	195	7.598e+39 4.7	2.235e+38 0.1	7.821e+39 4.9
15	202	202	203	202
16	223	224	223	224
17	224	226	224	233	7.046e+38 0.4	6.816e+38 0.4	1.386e+39 0.9
18	236	236	236	236	8.824e+38 0.5	7.589e+38 0.5	1.641e+39 1.0
19	239	242	246	240
20	255	259	260	256
21	263	263	263	263	2.137e+38 0.1	2.803e+38 0.2	4.939e+38 0.3
22	269	269	269	269	1.279e+40 8.0	7.263e+39 4.5	2.005e+40 12.5
23	279	287	307	282
24	312	317	325	342
25	344	353	345	353
26	353	374	353	367	1.280e+39 0.8	1.235e+39 0.8	2.515e+39 1.6
27	423	423	428	423
28	481	481	481	481	6.221e+39 3.9	7.559e+39 4.7	1.378e+40 8.6
29	488	488	488	488
30	488	489	488	490	4.837e+39 3.0	7.177e+39 4.5	1.201e+40 7.5
31	501	504	504	501
32	629	629	629	629	1.694e+39 1.1	8.458e+38 0.5	2.539e+39 1.6
33	635	635	648	639
34	766	766	766	766	5.061e+39 3.1	6.150e+39 3.8	1.121e+40 7.0
35	792	792	793	800
36	853	853	853	853
37	853	866	863	853	1.588e+40 9.9	6.954e+39 4.3	2.283e+40 14.2
38	877	877	877	877	2.781e+40 17.3	2.563e+40 15.9	5.345e+40 33.3
39	892	908	892	897
40	909	912	912	912
41	912	941	917	942	1.744e+40 10.9	7.605e+39 4.7	2.505e+40 15.6
42	945	947	947	947
43	947	960	960	954	1.520e+40 9.5	1.093e+40 6.8	2.613e+40 16.3
44	960	969	961	960	5.305e+40 33.0	6.183e+39 3.8	5.924e+40 36.9
45	969	988	1006	986
46	1609	1616	1610	1617
47	1666	1666	1666	1666	4.131e+39 2.6	3.475e+39 2.2	7.606e+39 4.7
48	2874	2874	2874	2874	7.009e+40 43.6	7.986e+40 49.7	1.499e+41 93.3
49	2924	2931	2964	2955
50	3065	3065	3065	3065	1.312e+41 81.6	2.951e+40 18.4	1.607e+41 100.0
51	3072	3147	3076	3077

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥