-    SADANGAITE     -    NaCa2Mg3Al2O22(OH)2

 

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:  P1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  P1 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  82.53  96.89  57.59 

Cell contents: 

Number of atoms:  42 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

0.0917  0.0874  0.5014 
Al:  0.1818  0.1659  0.0030 
Mg:  0.0037  0.9959  0.0026 
0.2932  0.2678  0.5132 
Al:  0.3671  0.7993  0.3192 
Al:  0.4668  0.8792  0.8362 
O:  0.1918  0.9917  0.2080 
O:  0.2785  0.0639  0.7508 
O:  0.1094  0.8883  0.7098 
O:  0.6290  0.8867  0.7935 
O:  0.5091  0.7680  0.1457 
O:  0.4586  0.7565  0.6390 
O:  0.3261  0.6565  0.2628 
H:  0.2223  0.7989  0.7552 
Si:  0.8105  0.3658  0.7042 
Si:  0.8904  0.4655  0.1869 
O:  0.9837  0.1985  0.7940 
O:  0.0612  0.2918  0.2540 
O:  0.8904  0.1098  0.2889 
O:  0.8807  0.6284  0.1990 
O:  0.7917  0.4908  0.8923 
O:  0.7875  0.4556  0.4044 
O:  0.6661  0.3458  0.7257 
H:  0.7811  0.2047  0.2234 
Mg:  0.9099  0.9113  0.5014 
Al:  0.8156  0.8326  0.9879 
0.7024  0.7298  0.4920 
Al:  0.6341  0.1950  0.6922 
Si:  0.5313  0.1211  0.1717 
O:  0.8119  0.0077  0.7964 
O:  0.7086  0.9471  0.2458 
O:  0.3776  0.1134  0.1987 
O:  0.4967  0.2195  0.8772 
O:  0.5365  0.2272  0.3773 
Si:  0.1869  0.6304  0.2933 
Si:  0.1101  0.5330  0.8123 
O:  0.0113  0.7982  0.2098 
O:  0.9399  0.7078  0.7410 
O:  0.1135  0.3730  0.7990 
O:  0.2025  0.5042  0.1122 
O:  0.2140  0.5381  0.5942 
Na:  0.5248  0.5480  0.9843 
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.

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
104
104
105
105
1.311e+38
0.7
7.166e+37
0.4
2.028e+38
1.0
5
107
107
108
107
5.433e+38
2.8
1.870e+38
1.0
7.302e+38
3.7
6
114
114
114
114
1.832e+39
9.4
4.600e+38
2.4
2.292e+39
11.8
7
129
129
129
129
8.175e+38
4.2
6.420e+38
3.3
1.460e+39
7.5
8
139
139
139
139
3.931e+38
2.0
2.605e+38
1.3
6.536e+38
3.4
9
155
155
155
156
5.137e+37
0.3
6.917e+37
0.4
1.205e+38
0.6
10
156
156
156
156
1.691e+38
0.9
1.705e+38
0.9
3.396e+38
1.7
11
163
164
164
164
1.526e+38
0.8
1.225e+38
0.6
2.751e+38
1.4
12
170
170
170
170
2.371e+38
1.2
1.527e+38
0.8
3.898e+38
2.0
13
171
172
171
172
2.448e+39
12.6
2.725e+38
1.4
2.720e+39
13.9
14
176
177
176
179
2.049e+38
1.1
3.060e+38
1.6
5.109e+38
2.6
15
180
181
180
180
2.071e+38
1.1
3.142e+38
1.6
5.212e+38
2.7
16
183
185
185
186
2.191e+39
11.2
2.187e+38
1.1
2.410e+39
12.4
17
194
195
194
194
1.873e+39
9.6
3.488e+38
1.8
2.222e+39
11.4
18
199
199
199
199
6.108e+38
3.1
1.888e+38
1.0
7.995e+38
4.1
19
204
204
206
204
5.248e+37
0.3
2.578e+37
0.1
7.826e+37
0.4
20
208
208
208
208
2.598e+39
13.3
3.370e+38
1.7
2.935e+39
15.0
21
214
214
214
215
7.477e+37
0.4
5.122e+37
0.3
1.260e+38
0.6
22
220
221
220
222
3.321e+39
17.0
1.496e+37
0.1
3.336e+39
17.1
23
230
230
230
230
9.021e+38
4.6
2.044e+38
1.0
1.107e+39
5.7
24
235
235
235
235
3.100e+39
15.9
1.401e+37
0.1
3.114e+39
16.0
25
237
239
237
238
5.967e+37
0.3
4.021e+37
0.2
9.988e+37
0.5
26
241
242
241
241
2.943e+38
1.5
1.352e+38
0.7
4.295e+38
2.2
27
247
248
247
247
5.015e+38
2.6
2.553e+38
1.3
7.568e+38
3.9
28
255
255
255
255
4.034e+38
2.1
1.899e+38
1.0
5.933e+38
3.0
29
257
258
258
258
9.541e+38
4.9
3.492e+38
1.8
1.303e+39
6.7
30
259
260
259
259
4.202e+38
2.2
2.046e+38
1.0
6.248e+38
3.2
31
267
268
267
268
1.515e+37
0.1
1.708e+37
0.1
3.224e+37
0.2
32
271
271
271
271
4.779e+38
2.5
1.334e+38
0.7
6.113e+38
3.1
33
276
276
277
276
1.236e+38
0.6
1.199e+38
0.6
2.436e+38
1.2
34
287
289
287
288
7.061e+38
3.6
1.106e+38
0.6
8.167e+38
4.2
35
290
293
291
290
1.429e+38
0.7
1.948e+38
1.0
3.378e+38
1.7
36
298
298
298
298
5.494e+37
0.3
5.590e+37
0.3
1.108e+38
0.6
37
304
304
304
304
2.462e+38
1.3
7.827e+37
0.4
3.245e+38
1.7
38
307
307
308
307
2.991e+38
1.5
2.527e+38
1.3
5.518e+38
2.8
39
310
310
310
310
8.236e+38
4.2
4.529e+38
2.3
1.276e+39
6.5
40
310
310
310
310
3.302e+37
0.2
4.236e+37
0.2
7.538e+37
0.4
41
319
319
320
319
3.252e+38
1.7
5.884e+37
0.3
3.841e+38
2.0
42
322
322
322
322
6.204e+38
3.2
3.389e+38
1.7
9.593e+38
4.9
43
324
324
324
324
5.020e+38
2.6
1.684e+38
0.9
6.704e+38
3.4
44
327
327
328
328
9.481e+37
0.5
4.148e+37
0.2
1.363e+38
0.7
45
336
336
336
336
4.023e+38
2.1
7.071e+36
0.0
4.093e+38
2.1
46
339
340
339
339
5.163e+38
2.6
1.066e+38
0.5
6.229e+38
3.2
47
342
342
343
342
2.074e+38
1.1
1.567e+38
0.8
3.641e+38
1.9
48
348
348
348
348
5.540e+38
2.8
2.226e+37
0.1
5.762e+38
3.0
49
351
352
352
352
3.683e+39
18.9
6.095e+37
0.3
3.743e+39
19.2
50
354
355
354
354
1.870e+39
9.6
3.754e+37
0.2
1.908e+39
9.8
51
355
358
357
357
8.900e+38
4.6
7.956e+37
0.4
9.696e+38
5.0
52
363
364
363
363
1.676e+38
0.9
7.500e+37
0.4
2.426e+38
1.2
53
366
366
366
366
6.042e+38
3.1
9.157e+37
0.5
6.958e+38
3.6
54
372
372
373
373
1.144e+38
0.6
5.668e+37
0.3
1.711e+38
0.9
55
374
375
374
375
1.714e+38
0.9
1.982e+38
1.0
3.696e+38
1.9
56
378
379
378
378
4.868e+38
2.5
1.979e+38
1.0
6.847e+38
3.5
57
383
383
383
383
1.978e+39
10.1
8.052e+38
4.1
2.784e+39
14.3
58
385
385
385
385
8.209e+38
4.2
3.385e+38
1.7
1.159e+39
5.9
59
388
388
389
393
6.792e+38
3.5
9.398e+37
0.5
7.731e+38
4.0
60
400
402
400
400
4.039e+38
2.1
2.474e+38
1.3
6.513e+38
3.3
61
405
410
406
406
6.598e+38
3.4
4.645e+37
0.2
7.063e+38
3.6
62
415
416
415
415
9.598e+38
4.9
2.394e+38
1.2
1.199e+39
6.1
63
416
417
417
417
4.053e+38
2.1
2.466e+38
1.3
6.519e+38
3.3
64
418
418
423
418
2.885e+38
1.5
5.018e+37
0.3
3.387e+38
1.7
65
423
425
426
424
1.922e+39
9.9
1.814e+38
0.9
2.103e+39
10.8
66
427
428
428
429
2.761e+38
1.4
1.750e+38
0.9
4.511e+38
2.3
67
432
433
433
438
1.872e+38
1.0
6.769e+37
0.3
2.549e+38
1.3
68
440
441
440
441
2.387e+38
1.2
5.457e+37
0.3
2.932e+38
1.5
69
441
454
441
454
1.542e+38
0.8
5.825e+37
0.3
2.124e+38
1.1
70
455
457
455
456
6.459e+38
3.3
6.918e+37
0.4
7.150e+38
3.7
71
457
465
458
460
2.370e+38
1.2
2.472e+38
1.3
4.842e+38
2.5
72
468
471
469
469
1.170e+38
0.6
6.713e+37
0.3
1.841e+38
0.9
73
471
474
476
476
2.699e+38
1.4
8.065e+37
0.4
3.505e+38
1.8
74
476
481
486
482
3.199e+38
1.6
2.796e+38
1.4
5.995e+38
3.1
75
487
492
494
494
1.022e+38
0.5
4.523e+37
0.2
1.474e+38
0.8
76
494
494
498
498
3.202e+38
1.6
2.145e+38
1.1
5.347e+38
2.7
77
498
498
501
502
1.485e+38
0.8
1.177e+38
0.6
2.662e+38
1.4
78
502
505
503
505
7.854e+37
0.4
2.071e+37
0.1
9.926e+37
0.5
79
505
511
515
515
6.365e+37
0.3
8.482e+37
0.4
1.485e+38
0.8
80
516
518
518
518
5.677e+38
2.9
2.512e+38
1.3
8.188e+38
4.2
81
518
524
528
518
3.836e+38
2.0
5.860e+37
0.3
4.422e+38
2.3
82
528
533
533
528
7.281e+38
3.7
9.930e+38
5.1
1.721e+39
8.8
83
533
534
537
534
3.001e+38
1.5
3.065e+38
1.6
6.066e+38
3.1
84
541
542
541
542
1.810e+38
0.9
1.291e+38
0.7
3.102e+38
1.6
85
543
545
551
551
9.979e+37
0.5
1.446e+37
0.1
1.143e+38
0.6
86
552
554
560
561
1.692e+38
0.9
5.178e+37
0.3
2.210e+38
1.1
87
561
561
571
567
7.702e+38
3.9
3.967e+38
2.0
1.167e+39
6.0
88
571
571
576
581
1.525e+39
7.8
6.077e+38
3.1
2.133e+39
10.9
89
582
582
594
597
1.987e+39
10.2
2.358e+39
12.1
4.345e+39
22.3
90
601
601
602
605
4.321e+38
2.2
5.647e+38
2.9
9.968e+38
5.1
91
613
613
613
614
4.565e+38
2.3
6.894e+37
0.4
5.254e+38
2.7
92
628
628
631
628
5.121e+39
26.3
1.134e+38
0.6
5.234e+39
26.8
93
645
645
645
645
1.537e+40
78.8
2.336e+38
1.2
1.561e+40
80.0
94
648
649
650
649
3.690e+38
1.9
3.666e+38
1.9
7.356e+38
3.8
95
664
664
668
665
1.727e+39
8.9
6.128e+38
3.1
2.340e+39
12.0
96
673
673
680
676
6.850e+38
3.5
7.553e+38
3.9
1.440e+39
7.4
97
684
685
684
685
1.787e+39
9.2
4.554e+38
2.3
2.243e+39
11.5
98
689
689
689
689
7.860e+39
40.3
3.745e+38
1.9
8.234e+39
42.2
99
691
691
699
695
1.633e+38
0.8
1.567e+38
0.8
3.200e+38
1.6
100
711
711
712
712
1.186e+39
6.1
1.849e+38
0.9
1.371e+39
7.0
101
740
740
740
742
5.048e+38
2.6
1.433e+38
0.7
6.481e+38
3.3
102
755
755
755
755
2.630e+38
1.3
1.521e+38
0.8
4.151e+38
2.1
103
757
758
757
759
1.677e+39
8.6
3.782e+38
1.9
2.055e+39
10.5
104
787
795
788
788
7.770e+38
4.0
2.971e+38
1.5
1.074e+39
5.5
105
804
816
804
805
2.156e+38
1.1
9.293e+37
0.5
3.085e+38
1.6
106
829
830
834
830
3.706e+38
1.9
2.338e+38
1.2
6.045e+38
3.1
107
851
862
852
851
1.825e+38
0.9
1.893e+38
1.0
3.719e+38
1.9
108
862
878
863
872
3.263e+38
1.7
3.113e+38
1.6
6.375e+38
3.3
109
888
890
891
888
1.730e+38
0.9
3.371e+37
0.2
2.067e+38
1.1
110
892
906
899
892
2.473e+39
12.7
3.785e+38
1.9
2.852e+39
14.6
111
910
910
917
910
4.559e+38
2.3
1.661e+38
0.9
6.219e+38
3.2
112
926
927
929
931
3.608e+38
1.8
2.102e+38
1.1
5.709e+38
2.9
113
937
938
938
941
1.437e+38
0.7
1.572e+38
0.8
3.009e+38
1.5
114
941
950
942
950
1.959e+39
10.0
6.508e+37
0.3
2.024e+39
10.4
115
955
971
955
983
1.048e+39
5.4
5.694e+38
2.9
1.618e+39
8.3
116
984
984
984
985
5.780e+39
29.6
6.093e+38
3.1
6.389e+39
32.8
117
986
990
993
993
3.643e+38
1.9
1.733e+38
0.9
5.375e+38
2.8
118
994
999
1000
1010
6.608e+38
3.4
5.332e+38
2.7
1.194e+39
6.1
119
1011
1014
1012
1014
1.151e+40
59.0
5.631e+38
2.9
1.207e+40
61.9
120
1014
1016
1017
1026
6.359e+38
3.3
2.656e+37
0.1
6.625e+38
3.4
121
1029
1029
1029
1043
3.567e+38
1.8
2.790e+38
1.4
6.357e+38
3.3
122
1044
1051
1070
1050
2.354e+38
1.2
1.098e+38
0.6
3.452e+38
1.8
123
1071
1072
1083
1071
1.403e+39
7.2
5.775e+38
3.0
1.981e+39
10.2
124
1086
1102
1111
1086
3.523e+38
1.8
9.359e+37
0.5
4.459e+38
2.3
125
3644
3645
3644
3644
1.688e+40
86.6
2.617e+39
13.4
1.950e+40
100.0
126
3683
3684
3683
3683
1.336e+40
68.5
9.213e+38
4.7
1.428e+40
73.2
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: 
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Options for intensity.