-    BLODITE     -    Na2Mg(SO4)24H2O

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 40525 

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:  14  P12_1/a1 
Lattice parameters (Å):  11.1260  8.2420  5.5390 
Angles (°):  90.0  100.84  90.0 

Symmetry (theoretical): 

Space group:  14  P12_1/a1 
Lattice parameters (Å):  11.0649  8.3638  5.4801 
Angles (°):  90  100.37  90 

Cell contents: 

Number of atoms:  50 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0000  0.0000  0.0000 
Na:  0.3646  0.0700  0.1059 
S:  0.1358  0.2892  0.3774 
O:  0.2694  0.2817  0.3646 
O:  0.0777  0.4205  0.2232 
O:  0.0769  0.1359  0.2993 
O:  0.1266  0.3159  0.6430 
O:  0.1622  0.0314  0.8711 
O:  0.0725  0.7935  0.1851 
H:  0.1555  0.1320  0.7715 
H:  0.8169  0.0581  0.2361 
H:  0.4937  0.2344  0.7518 
H:  0.8626  0.1962  0.6645 
Mg:  0.5000  0.5000  0.0000 
Na:  0.1354  0.5700  0.8941 
S:  0.3642  0.7892  0.6226 
O:  0.2306  0.7817  0.6354 
O:  0.4223  0.9205  0.7768 
O:  0.4231  0.6359  0.7007 
O:  0.3734  0.8159  0.3570 
O:  0.3378  0.5314  0.1289 
O:  0.4275  0.2935  0.8149 
H:  0.3445  0.6320  0.2285 
H:  0.6831  0.5581  0.7639 
H:  0.0063  0.7344  0.2482 
H:  0.6374  0.6962  0.3355 
Na:  0.6354  0.9300  0.8941 
S:  0.8642  0.7108  0.6226 
O:  0.7306  0.7183  0.6354 
O:  0.9223  0.5795  0.7768 
O:  0.9231  0.8641  0.7007 
O:  0.8734  0.6841  0.3570 
O:  0.8378  0.9686  0.1289 
O:  0.9275  0.2065  0.8149 
H:  0.8445  0.8680  0.2285 
H:  0.1831  0.9419  0.7639 
H:  0.5063  0.7656  0.2482 
H:  0.1374  0.8038  0.3355 
Na:  0.8646  0.4300  0.1059 
S:  0.6358  0.2108  0.3774 
O:  0.7694  0.2183  0.3646 
O:  0.5777  0.0795  0.2232 
O:  0.5769  0.3641  0.2993 
O:  0.6266  0.1841  0.6430 
O:  0.6622  0.4686  0.8711 
O:  0.5725  0.7065  0.1851 
H:  0.6555  0.3680  0.7715 
H:  0.3169  0.4419  0.2361 
H:  0.9937  0.2656  0.7518 
H:  0.3626  0.3038  0.6645 
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
Au
63
63
63
63
5
Bu
66
69
66
68
6
Bg
75
75
75
75
5.095e+37
0.0
7.006e+37
0.1
1.210e+38
0.1
7
Ag
78
78
78
78
8.033e+38
0.8
2.418e+38
0.2
1.045e+39
1.0
8
Bg
90
90
90
90
1.481e+37
0.0
2.036e+37
0.0
3.518e+37
0.0
9
Ag
91
91
91
91
2.722e+38
0.3
2.230e+38
0.2
4.951e+38
0.5
10
Ag
95
95
95
95
7.428e+38
0.7
6.916e+38
0.7
1.434e+39
1.4
11
Au
97
97
97
97
12
Bg
97
97
99
97
2.803e+36
0.0
3.854e+36
0.0
6.657e+36
0.0
13
Au
99
99
100
99
14
Bu
100
101
101
100
15
Bu
101
102
102
102
16
Ag
102
103
111
109
1.454e+38
0.1
7.217e+36
0.0
1.527e+38
0.1
17
Bg
111
111
114
111
1.063e+38
0.1
1.342e+38
0.1
2.405e+38
0.2
18
Au
116
116
116
116
19
Ag
117
117
117
117
8.724e+38
0.8
3.735e+38
0.4
1.246e+39
1.2
20
Bu
119
121
119
121
21
Bg
121
121
121
121
1.767e+38
0.2
1.898e+38
0.2
3.666e+38
0.3
22
Au
124
124
125
124
23
Ag
139
139
139
139
1.944e+39
1.8
1.006e+38
0.1
2.045e+39
1.9
24
Au
140
140
141
140
25
Bg
141
141
142
141
8.800e+37
0.1
1.295e+38
0.1
2.175e+38
0.2
26
Au
142
142
146
142
27
Bu
152
153
152
154
28
Bg
154
154
154
156
29
Bu
157
157
157
157
30
Ag
158
158
158
158
8.094e+38
0.8
3.638e+38
0.3
1.173e+39
1.1
31
Ag
162
162
162
162
4.186e+38
0.4
4.137e+38
0.4
8.323e+38
0.8
32
Bu
164
169
164
165
33
Bg
169
173
169
169
1.742e+38
0.2
2.691e+38
0.3
4.432e+38
0.4
34
Au
183
183
183
183
35
Au
185
185
187
185
36
Ag
187
187
192
187
2.451e+39
2.3
6.070e+37
0.1
2.512e+39
2.4
37
Bg
192
192
197
192
7.407e+37
0.1
9.519e+37
0.1
1.693e+38
0.2
38
Bu
197
197
201
201
39
Ag
201
201
201
201
1.061e+38
0.1
1.438e+38
0.1
2.499e+38
0.2
40
Bg
201
201
202
209
7.147e+38
0.7
3.778e+38
0.4
1.092e+39
1.0
41
Au
209
209
210
210
42
Au
211
211
212
211
43
Bu
215
216
215
218
44
Bu
218
228
218
228
45
Bg
228
229
228
232
3.155e+38
0.3
4.486e+38
0.4
7.641e+38
0.7
46
Ag
232
232
232
239
1.318e+39
1.2
1.794e+39
1.7
3.112e+39
2.9
47
Au
241
241
245
241
48
Bu
248
252
248
249
49
Au
253
253
253
253
50
Bu
255
256
255
256
51
Ag
256
269
256
259
1.185e+39
1.1
4.081e+38
0.4
1.593e+39
1.5
52
Bg
269
269
269
269
1.498e+37
0.0
2.059e+37
0.0
3.557e+37
0.0
53
Ag
280
280
280
280
1.894e+39
1.8
3.260e+38
0.3
2.220e+39
2.1
54
Bu
286
286
286
286
55
Bg
286
289
286
286
4.050e+37
0.0
6.822e+37
0.1
1.087e+38
0.1
56
Au
289
290
290
289
57
Bg
302
302
302
302
9.831e+37
0.1
1.650e+38
0.2
2.633e+38
0.2
58
Ag
306
306
306
306
7.786e+38
0.7
4.716e+38
0.4
1.250e+39
1.2
59
Au
316
316
320
316
60
Bu
320
327
336
332
61
Ag
346
346
346
346
1.004e+39
1.0
8.163e+38
0.8
1.820e+39
1.7
62
Bg
354
354
354
354
8.638e+37
0.1
1.446e+38
0.1
2.310e+38
0.2
63
Bu
399
400
399
400
64
Au
400
401
404
401
65
Au
421
421
421
421
66
Bg
429
429
429
429
2.299e+39
2.2
3.773e+39
3.6
6.072e+39
5.8
67
Bu
431
431
431
431
68
Ag
432
432
432
432
4.145e+39
3.9
4.501e+39
4.3
8.646e+39
8.2
69
Au
433
433
433
433
70
Bu
439
445
439
440
71
Bg
454
454
454
454
3.935e+39
3.7
6.641e+39
6.3
1.058e+40
10.0
72
Ag
460
460
460
460
2.685e+39
2.5
3.042e+39
2.9
5.727e+39
5.4
73
Bu
461
461
461
467
74
Au
473
473
476
473
75
Bu
569
569
569
575
76
Ag
575
575
575
580
3.807e+39
3.6
2.561e+39
2.4
6.368e+39
6.0
77
Bg
584
584
584
584
2.091e+38
0.2
2.464e+38
0.2
4.555e+38
0.4
78
Au
585
585
587
585
79
Bu
590
593
590
592
80
Bg
593
594
593
593
2.544e+38
0.2
2.786e+38
0.3
5.330e+38
0.5
81
Ag
594
595
594
594
3.222e+39
3.1
2.545e+39
2.4
5.767e+39
5.5
82
Au
597
597
597
597
83
Ag
603
603
603
603
8.216e+38
0.8
6.607e+38
0.6
1.482e+39
1.4
84
Au
609
609
611
609
85
Bg
611
611
612
611
2.420e+39
2.3
2.647e+39
2.5
5.067e+39
4.8
86
Bu
617
621
617
619
87
Bg
636
636
636
636
3.728e+38
0.4
5.813e+38
0.6
9.541e+38
0.9
88
Au
644
644
646
644
89
Ag
646
646
647
646
2.115e+39
2.0
2.085e+39
2.0
4.200e+39
4.0
90
Bu
653
653
653
653
91
Au
712
712
721
712
92
Ag
721
721
723
721
3.065e+39
2.9
1.031e+39
1.0
4.096e+39
3.9
93
Bu
736
736
736
736
94
Bg
750
750
750
750
4.388e+38
0.4
4.950e+38
0.5
9.338e+38
0.9
95
Bg
757
757
757
757
2.819e+38
0.3
3.876e+38
0.4
6.696e+38
0.6
96
Ag
764
764
764
764
1.898e+39
1.8
1.432e+39
1.4
3.329e+39
3.2
97
Au
773
773
779
773
98
Bu
781
793
781
781
99
Ag
793
801
793
793
2.294e+38
0.2
2.261e+38
0.2
4.555e+38
0.4
100
Bu
822
836
822
822
101
Bg
838
838
838
838
8.894e+37
0.1
1.493e+38
0.1
2.382e+38
0.2
102
Au
854
854
883
854
103
Au
925
925
927
925
104
Bu
927
930
927
928
105
Bg
933
933
933
933
1.282e+38
0.1
2.050e+38
0.2
3.332e+38
0.3
106
Ag
945
945
945
945
4.045e+39
3.8
4.187e+38
0.4
4.464e+39
4.2
107
Bg
954
954
954
954
6.696e+36
0.0
1.086e+37
0.0
1.756e+37
0.0
108
Au
954
954
954
954
2.253e+38
0.2
3.654e+38
0.3
5.907e+38
0.6
109
Ag
956
956
956
956
1.010e+41
95.7
2.108e+38
0.2
1.012e+41
95.9
110
Bu
960
961
960
964
111
Ag
976
976
976
976
6.793e+38
0.6
5.957e+38
0.6
1.275e+39
1.2
112
Bu
985
988
985
988
113
Au
988
989
988
988
114
Bg
989
997
989
989
3.530e+38
0.3
5.955e+38
0.6
9.485e+38
0.9
115
Ag
1021
1021
1021
1021
3.000e+39
2.8
2.514e+39
2.4
5.514e+39
5.2
116
Bu
1029
1044
1029
1040
117
Au
1044
1052
1044
1044
118
Bg
1052
1070
1052
1052
1.730e+38
0.2
2.445e+38
0.2
4.175e+38
0.4
119
Ag
1107
1107
1107
1107
7.126e+39
6.8
3.565e+39
3.4
1.069e+40
10.1
120
Bu
1112
1119
1112
1119
121
Au
1119
1153
1120
1147
122
Au
1160
1160
1160
1160
123
Bg
1160
1160
1167
1160
8.032e+37
0.1
1.337e+38
0.1
2.140e+38
0.2
124
Bu
1167
1167
1197
1179
125
Ag
1197
1197
1199
1197
4.755e+38
0.5
1.350e+38
0.1
6.106e+38
0.6
126
Bg
1199
1199
1214
1199
5.190e+39
4.9
5.517e+39
5.2
1.071e+40
10.1
127
Bu
1572
1572
1572
1572
128
Au
1574
1574
1574
1574
129
Ag
1575
1575
1575
1575
2.911e+38
0.3
1.129e+38
0.1
4.040e+38
0.4
130
Bg
1580
1580
1580
1580
2.643e+38
0.3
2.948e+38
0.3
5.591e+38
0.5
131
Ag
1634
1634
1634
1634
1.120e+39
1.1
4.558e+38
0.4
1.576e+39
1.5
132
Bg
1636
1636
1636
1636
2.099e+38
0.2
3.367e+38
0.3
5.465e+38
0.5
133
Au
1639
1639
1639
1639
134
Bu
1640
1640
1640
1650
135
Ag
3016
3016
3016
3016
2.317e+40
22.0
1.017e+40
9.6
3.334e+40
31.6
136
Au
3019
3019
3037
3019
137
Bg
3037
3037
3046
3037
1.418e+40
13.4
2.393e+40
22.7
3.811e+40
36.1
138
Bu
3046
3053
3052
3059
139
Ag
3107
3107
3107
3107
1.901e+40
18.0
9.809e+39
9.3
2.882e+40
27.3
140
Bg
3111
3111
3111
3111
6.079e+39
5.8
6.689e+39
6.3
1.277e+40
12.1
141
Au
3114
3114
3122
3114
142
Bu
3122
3127
3135
3126
143
Bu
3190
3191
3190
3191
144
Ag
3191
3213
3191
3191
3.340e+40
31.7
2.484e+40
23.5
5.824e+40
55.2
145
Au
3213
3220
3220
3213
146
Bg
3220
3225
3225
3220
6.296e+39
6.0
1.043e+40
9.9
1.672e+40
15.8
147
Ag
3237
3237
3237
3237
9.833e+40
93.2
7.186e+39
6.8
1.055e+41
100.0
148
Bu
3238
3242
3238
3242
149
Au
3242
3253
3245
3259
150
Bg
3259
3259
3259
3270
3.376e+39
3.2
5.677e+39
5.4
9.054e+39
8.6
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.