-    Na2Mg(SO4)2     -    Na2Mg(SO4)2

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 249878 

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:  15  C2/c 
Lattice parameters (Å):  10.1010  8.2400  8.7300 
Angles (°):  90.0  114.640  90.0 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  6.4236  6.4236  9.5494 
Angles (°):  66.31  113.69  100.99 

Cell contents: 

Number of atoms:  26 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.1021  0.1021  0.2500 
Na:  0.3932  0.6762  0.0213 
S:  0.6379  0.9980  0.3470 
O:  0.7708  0.0501  0.4973 
O:  0.4318  0.1349  0.2568 
O:  0.5775  0.7545  0.3890 
O:  0.7714  0.0681  0.2397 
Na:  0.6762  0.3932  0.4787 
S:  0.9980  0.6379  0.1530 
O:  0.0501  0.7708  0.0027 
O:  0.1349  0.4318  0.2432 
O:  0.7545  0.5775  0.1110 
O:  0.0681  0.7714  0.2603 
Mg:  0.8979  0.8979  0.7500 
Na:  0.6068  0.3238  0.9787 
S:  0.3621  0.0020  0.6530 
O:  0.2292  0.9499  0.5027 
O:  0.5682  0.8651  0.7432 
O:  0.4225  0.2455  0.6110 
O:  0.2286  0.9319  0.7603 
Na:  0.3238  0.6068  0.5213 
S:  0.0020  0.3621  0.8470 
O:  0.9499  0.2292  0.9973 
O:  0.8651  0.5682  0.7568 
O:  0.2455  0.4225  0.8890 
O:  0.9319  0.2286  0.7397 
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.
     

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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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
Bg
57
57
57
57
2.177e+37
0.0
1.633e+37
0.0
3.809e+37
0.0
5
Ag
66
66
66
66
3.238e+39
2.3
2.252e+38
0.2
3.464e+39
2.5
6
Bu
81
81
81
81
7
Au
81
84
85
85
8
Ag
85
85
85
90
9.425e+38
0.7
1.992e+38
0.1
1.142e+39
0.8
9
Bg
97
97
97
97
9.619e+37
0.1
1.018e+38
0.1
1.980e+38
0.1
10
Ag
99
99
99
99
4.246e+38
0.3
3.065e+38
0.2
7.311e+38
0.5
11
Au
109
112
113
109
12
Bu
116
117
117
117
13
Bg
117
119
119
117
7.625e+38
0.5
7.992e+38
0.6
1.562e+39
1.1
14
Bg
126
126
126
126
1.578e+38
0.1
1.554e+38
0.1
3.132e+38
0.2
15
Ag
126
126
126
126
4.852e+39
3.5
7.447e+37
0.1
4.927e+39
3.5
16
Bu
130
130
130
134
17
Bu
149
149
149
155
18
Au
155
155
156
157
19
Ag
157
157
157
158
2.513e+39
1.8
5.699e+38
0.4
3.083e+39
2.2
20
Bg
158
158
158
161
2.081e+37
0.0
1.918e+37
0.0
4.000e+37
0.0
21
Au
161
161
162
169
22
Au
183
183
183
183
23
Bg
187
187
187
187
2.224e+37
0.0
1.722e+37
0.0
3.946e+37
0.0
24
Bu
188
188
188
189
25
Ag
193
193
193
193
1.804e+39
1.3
8.157e+37
0.1
1.886e+39
1.3
26
Ag
200
200
200
200
2.550e+39
1.8
2.172e+38
0.2
2.767e+39
2.0
27
Bg
200
200
200
200
3.635e+38
0.3
2.285e+38
0.2
5.920e+38
0.4
28
Au
209
209
209
209
29
Au
221
222
222
221
30
Ag
222
224
224
222
9.896e+38
0.7
2.151e+38
0.2
1.205e+39
0.9
31
Bg
224
225
227
224
2.267e+38
0.2
2.199e+38
0.2
4.466e+38
0.3
32
Bu
231
236
237
233
33
Bu
244
248
248
246
34
Bg
248
250
250
248
5.644e+38
0.4
5.740e+38
0.4
1.138e+39
0.8
35
Au
251
257
256
251
36
Ag
260
260
260
260
2.597e+38
0.2
3.598e+38
0.3
6.196e+38
0.4
37
Bu
299
301
301
301
38
Bg
301
307
305
324
1.845e+38
0.1
1.967e+38
0.1
3.812e+38
0.3
39
Bg
329
329
329
329
3.031e+37
0.0
3.240e+37
0.0
6.271e+37
0.0
40
Au
330
332
332
330
41
Ag
332
335
337
332
2.418e+38
0.2
2.060e+38
0.1
4.478e+38
0.3
42
Bu
342
386
382
381
43
Bu
423
423
423
423
44
Bg
430
430
430
430
1.324e+39
0.9
1.019e+39
0.7
2.343e+39
1.7
45
Au
441
441
441
441
46
Ag
446
446
446
446
5.429e+39
3.9
6.798e+39
4.9
1.223e+40
8.7
47
Bg
458
458
458
458
1.786e+39
1.3
1.907e+39
1.4
3.693e+39
2.6
48
Ag
458
458
458
458
4.152e+39
3.0
4.860e+39
3.5
9.012e+39
6.4
49
Bu
468
468
468
468
50
Au
468
468
468
468
51
Au
590
591
592
590
52
Bu
595
599
598
595
53
Ag
599
599
599
599
4.568e+39
3.3
5.722e+39
4.1
1.029e+40
7.4
54
Bg
606
606
606
606
1.091e+39
0.8
1.189e+39
0.8
2.280e+39
1.6
55
Au
610
612
612
610
56
Bu
613
613
613
615
57
Ag
615
615
615
618
2.669e+39
1.9
3.694e+39
2.6
6.363e+39
4.5
58
Bg
621
621
621
621
2.247e+39
1.6
1.758e+39
1.3
4.005e+39
2.9
59
Ag
621
621
621
621
3.420e+39
2.4
1.895e+39
1.4
5.315e+39
3.8
60
Bu
624
625
625
627
61
Au
627
630
630
630
62
Bg
630
630
631
630
2.496e+39
1.8
2.615e+39
1.9
5.111e+39
3.7
63
Bg
996
996
996
996
2.773e+38
0.2
2.084e+38
0.1
4.858e+38
0.3
64
Au
998
998
998
998
65
Bu
999
999
999
999
66
Ag
1004
1004
1004
1004
1.399e+41
100.0
6.049e+37
0.0
1.399e+41
100.0
67
Ag
1082
1082
1082
1082
4.053e+39
2.9
4.932e+39
3.5
8.985e+39
6.4
68
Bu
1087
1087
1087
1100
69
Bg
1100
1100
1100
1101
4.774e+37
0.0
3.847e+37
0.0
8.621e+37
0.1
70
Bu
1101
1104
1103
1106
71
Au
1106
1119
1119
1119
72
Ag
1119
1132
1132
1132
5.645e+39
4.0
9.055e+39
6.5
1.470e+40
10.5
73
Bg
1132
1139
1137
1146
5.970e+39
4.3
6.519e+39
4.7
1.249e+40
8.9
74
Au
1146
1154
1154
1151
75
Bu
1155
1155
1155
1155
76
Ag
1155
1176
1176
1176
3.253e+39
2.3
3.180e+39
2.3
6.433e+39
4.6
77
Bg
1176
1177
1176
1180
4.909e+39
3.5
3.964e+39
2.8
8.873e+39
6.3
78
Au
1180
1209
1212
1192
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.