-    SODIUM SULFIDE PENTAHYDRATE     -    Na2S(H2O)5

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 201545 

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:  63  Cmcm 
Lattice parameters (Å):  6.4760  12.5360  8.6860 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  63  Cmcm 
Lattice parameters (Å):  7.2059  7.2059  8.5616 
Angles (°):  90  90  52.47 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.0000  0.0000  0.0000 
Na:  0.5608  0.5608  0.7500 
O:  0.0866  0.0866  0.2500 
O:  0.3800  0.8673  0.5703 
H:  0.2566  0.0067  0.2500 
H:  0.3641  0.0024  0.6183 
H:  0.4759  0.8239  0.4742 
S:  0.3069  0.3069  0.7500 
Na:  0.0000  0.0000  0.5000 
Na:  0.4392  0.4392  0.2500 
O:  0.9134  0.9134  0.7500 
O:  0.6200  0.1327  0.0703 
H:  0.7434  0.9933  0.7500 
H:  0.6359  0.9976  0.1183 
H:  0.5241  0.1761  0.9742 
S:  0.6931  0.6931  0.2500 
O:  0.8673  0.3800  0.9297 
H:  0.0067  0.2566  0.2500 
H:  0.0024  0.3641  0.8817 
H:  0.8239  0.4759  0.0258 
O:  0.1327  0.6200  0.4297 
H:  0.9933  0.7434  0.7500 
H:  0.9976  0.6359  0.3817 
H:  0.1761  0.5241  0.5258 
O:  0.6200  0.1327  0.4297 
H:  0.6359  0.9976  0.3817 
H:  0.5241  0.1761  0.5258 
O:  0.3800  0.8673  0.9297 
H:  0.3641  0.0024  0.8817 
H:  0.4759  0.8239  0.0258 
O:  0.1327  0.6200  0.0703 
H:  0.9976  0.6359  0.1183 
H:  0.1761  0.5241  0.9742 
O:  0.8673  0.3800  0.5703 
H:  0.0024  0.3641  0.6183 
H:  0.8239  0.4759  0.4742 
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
B3u
64
69
64
64
5
B1g
69
80
69
69
6.129e+39
1.7
8.427e+39
2.3
1.456e+40
4.0
6
Ag
94
94
94
94
3.713e+39
1.0
6.583e+38
0.2
4.371e+39
1.2
7
Au
96
96
96
96
8
B2u
96
96
100
96
9
B1g
100
100
102
100
1.601e+38
0.0
2.202e+38
0.1
3.803e+38
0.1
10
B1u
102
102
103
102
11
B3g
103
103
104
103
6.570e+37
0.0
9.034e+37
0.0
1.560e+38
0.0
12
Ag
113
113
113
113
2.581e+39
0.7
1.975e+38
0.1
2.779e+39
0.8
13
B2u
121
121
121
121
3.523e+37
0.0
4.844e+37
0.0
8.366e+37
0.0
14
B2g
122
122
122
122
1.932e+38
0.1
2.657e+38
0.1
4.589e+38
0.1
15
B3u
122
126
126
122
16
B1g
126
128
128
126
1.675e+39
0.5
2.303e+39
0.6
3.978e+39
1.1
17
B1u
128
130
132
132
18
B3u
132
135
137
135
19
Au
137
137
137
137
20
Ag
144
144
144
144
3.573e+39
1.0
2.062e+39
0.6
5.635e+39
1.6
21
B1u
149
149
149
156
22
B3g
160
160
160
160
1.507e+39
0.4
2.071e+39
0.6
3.578e+39
1.0
23
B2u
163
163
167
163
24
B2g
167
167
175
167
6.992e+38
0.2
9.614e+38
0.3
1.661e+39
0.5
25
Au
175
175
176
175
26
B1g
176
176
176
176
4.715e+39
1.3
6.483e+39
1.8
1.120e+40
3.1
27
B3g
176
176
184
176
3.959e+39
1.1
5.443e+39
1.5
9.402e+39
2.6
28
B1g
187
187
187
187
9.465e+37
0.0
1.301e+38
0.0
2.248e+38
0.1
29
B3u
189
191
189
189
30
B2g
191
194
191
191
3.796e+39
1.0
5.220e+39
1.4
9.016e+39
2.5
31
B2u
194
195
195
194
32
B3g
195
196
201
195
2.393e+39
0.7
3.291e+39
0.9
5.684e+39
1.6
33
B1u
206
206
206
207
34
Ag
211
211
211
211
3.771e+39
1.0
6.532e+38
0.2
4.424e+39
1.2
35
B1u
214
214
214
223
36
B2u
223
223
224
224
37
Ag
224
224
226
229
2.383e+40
6.6
3.065e+39
0.8
2.689e+40
7.4
38
Au
229
229
229
231
39
B3g
231
231
231
232
40
B3u
232
236
232
236
41
B1u
249
249
249
250
42
B3u
250
252
250
250
43
Ag
252
254
252
252
5.421e+39
1.5
5.890e+37
0.0
5.480e+39
1.5
44
B1g
254
260
254
254
9.537e+36
0.0
1.311e+37
0.0
2.265e+37
0.0
45
B2u
260
265
261
260
46
B1u
265
270
265
270
47
B3g
270
270
270
274
2.560e+38
0.1
3.520e+38
0.1
6.079e+38
0.2
48
B2u
282
282
296
282
49
B1g
503
503
503
503
6.192e+39
1.7
8.514e+39
2.4
1.471e+40
4.1
50
B3u
511
521
511
511
51
B2g
521
525
521
521
3.985e+38
0.1
5.480e+38
0.2
9.465e+38
0.3
52
Au
531
531
531
531
53
B1u
543
543
543
550
54
B3g
550
550
550
560
9.505e+36
0.0
1.307e+37
0.0
2.257e+37
0.0
55
B2g
560
560
560
580
5.259e+38
0.1
7.231e+38
0.2
1.249e+39
0.3
56
B1g
585
585
585
585
2.553e+38
0.1
3.510e+38
0.1
6.062e+38
0.2
57
B2g
593
593
593
593
1.264e+38
0.0
1.739e+38
0.0
3.003e+38
0.1
58
Au
602
602
602
602
59
Au
627
627
627
627
60
B3u
631
639
631
631
61
B3g
639
646
639
639
5.675e+39
1.6
7.803e+39
2.2
1.348e+40
3.7
62
B1g
646
656
646
646
1.919e+40
5.3
2.639e+40
7.3
4.557e+40
12.6
63
B1u
656
666
656
668
64
B3u
668
672
668
672
65
Ag
672
682
672
678
3.591e+39
1.0
1.104e+35
0.0
3.591e+39
1.0
66
B1g
714
714
714
714
8.477e+39
2.3
1.166e+40
3.2
2.013e+40
5.6
67
B3u
722
725
722
722
68
B3g
730
730
730
730
6.830e+39
1.9
9.391e+39
2.6
1.622e+40
4.5
69
B2u
732
732
735
732
70
Ag
747
747
747
747
3.013e+39
0.8
2.186e+39
0.6
5.199e+39
1.4
71
B1u
753
753
753
754
72
B2g
754
754
754
757
3.047e+40
8.4
4.189e+40
11.6
7.236e+40
20.0
73
Au
758
758
758
758
74
B3g
796
796
796
796
7.100e+38
0.2
9.762e+38
0.3
1.686e+39
0.5
75
B2u
805
805
805
805
76
B1u
819
819
819
819
77
B2u
858
858
859
858
78
Ag
859
859
860
859
2.216e+40
6.1
1.623e+40
4.5
3.839e+40
10.6
79
Au
1494
1494
1494
1494
80
B3u
1519
1519
1519
1519
81
B1u
1520
1520
1520
1520
82
Ag
1524
1524
1524
1524
3.105e+39
0.9
1.123e+39
0.3
4.227e+39
1.2
83
B2u
1526
1526
1526
1526
84
B2u
1538
1538
1538
1538
85
B2g
1563
1563
1563
1563
2.174e+40
6.0
2.989e+40
8.3
5.163e+40
14.3
86
B1g
1573
1573
1573
1573
6.658e+38
0.2
9.155e+38
0.3
1.581e+39
0.4
87
B3g
1581
1581
1581
1581
6.747e+39
1.9
9.277e+39
2.6
1.602e+40
4.4
88
Ag
1609
1609
1609
1609
3.621e+40
10.0
1.128e+40
3.1
4.749e+40
13.1
89
Au
3104
3104
3104
3104
90
B2g
3111
3111
3111
3111
1.050e+41
29.0
1.444e+41
39.9
2.494e+41
68.9
91
B3u
3122
3124
3122
3122
92
B1g
3124
3124
3124
3124
4.979e+40
13.8
6.847e+40
18.9
1.183e+41
32.7
93
B1u
3124
3128
3124
3132
94
Ag
3145
3145
3145
3145
3.549e+40
9.8
2.534e+40
7.0
6.082e+40
16.8
95
B3u
3145
3147
3145
3145
96
B3g
3147
3151
3147
3147
8.478e+40
23.4
1.166e+41
32.2
2.014e+41
55.6
97
B1u
3151
3153
3151
3153
98
B2u
3153
3156
3156
3156
99
B1g
3156
3156
3156
3156
3.258e+40
9.0
4.480e+40
12.4
7.739e+40
21.4
100
B2g
3156
3174
3174
3174
1.524e+41
42.1
2.095e+41
57.9
3.619e+41
100.0
101
B3g
3174
3177
3177
3177
1.474e+40
4.1
2.027e+40
5.6
3.500e+40
9.7
102
Au
3177
3202
3192
3217
103
Ag
3217
3217
3217
3275
2.172e+41
60.0
7.882e+40
21.8
2.960e+41
81.8
104
B2u
3275
3275
3291
3279
105
Ag
3323
3323
3323
3323
3.096e+41
85.5
4.337e+40
12.0
3.529e+41
97.5
106
B2u
3355
3355
3356
3355
107
B3u
3356
3356
3356
3356
108
B1g
3356
3405
3356
3356
3.742e+40
10.3
5.146e+40
14.2
8.888e+40
24.6
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.