-    GLAUCOPHANE     -    []Na2Mg3Al2Si8O22(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:  12  C2/m 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  83.60  96.39  56.28 

Cell contents: 

Number of atoms:  41 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0897  0.0897  0.5000 
Al:  0.1782  0.1782  0.0000 
Mg:  -0.0000  -0.0000  0.0000 
Na:  0.2746  0.2746  0.5000 
Si:  0.3745  0.8011  0.2937 
Si:  0.4680  0.8815  0.8087 
O:  0.2004  0.9821  0.2031 
O:  0.2865  0.0554  0.7471 
O:  0.1134  0.8866  0.7081 
O:  0.6242  0.8875  0.8038 
O:  0.4934  0.7746  0.0917 
O:  0.4673  0.7796  0.5826 
O:  0.3385  0.6615  0.2998 
H:  0.2203  0.7797  0.7576 
Si:  0.8011  0.3745  0.7063 
Si:  0.8815  0.4680  0.1913 
O:  0.9821  0.2004  0.7969 
O:  0.0554  0.2865  0.2529 
O:  0.8866  0.1134  0.2919 
O:  0.8875  0.6242  0.1962 
O:  0.7746  0.4934  0.9083 
O:  0.7796  0.4673  0.4174 
O:  0.6615  0.3385  0.7002 
H:  0.7797  0.2203  0.2424 
Mg:  0.9103  0.9103  0.5000 
Al:  0.8218  0.8218  0.0000 
Na:  0.7254  0.7254  0.5000 
Si:  0.6255  0.1989  0.7063 
Si:  0.5320  0.1185  0.1913 
O:  0.7996  0.0179  0.7969 
O:  0.7135  0.9446  0.2529 
O:  0.3758  0.1125  0.1962 
O:  0.5066  0.2254  0.9083 
O:  0.5327  0.2204  0.4174 
Si:  0.1989  0.6255  0.2937 
Si:  0.1185  0.5320  0.8087 
O:  0.0179  0.7996  0.2031 
O:  0.9446  0.7135  0.7471 
O:  0.1125  0.3758  0.8038 
O:  0.2254  0.5066  0.0917 
O:  0.2204  0.5327  0.5826 
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
69
69
69
69
5.359e+36
0.0
7.369e+36
0.0
1.273e+37
0.0
5
Ag
109
109
109
109
1.529e+39
5.8
3.625e+38
1.4
1.892e+39
7.1
6
Au
115
115
115
115
7
Bu
118
119
118
119
8
Bg
122
122
122
122
9.756e+38
3.7
1.526e+39
5.8
2.502e+39
9.4
9
Bg
155
155
155
155
2.372e+37
0.1
3.835e+37
0.1
6.208e+37
0.2
10
Bu
156
159
156
159
11
Ag
160
160
160
160
8.141e+38
3.1
2.418e+37
0.1
8.383e+38
3.2
12
Bg
175
175
175
175
4.220e+38
1.6
6.554e+38
2.5
1.077e+39
4.1
13
Bu
175
177
175
176
14
Bu
183
183
183
183
15
Ag
183
183
183
184
8.397e+39
31.7
1.015e+39
3.8
9.413e+39
35.5
16
Au
193
193
195
193
17
Bg
195
195
196
195
4.730e+38
1.8
7.571e+38
2.9
1.230e+39
4.6
18
Bu
216
217
216
218
19
Ag
218
218
218
218
1.002e+40
37.8
9.691e+37
0.4
1.012e+40
38.2
20
Bg
220
220
220
220
4.085e+38
1.5
4.700e+38
1.8
8.784e+38
3.3
21
Bu
221
221
221
221
22
Au
226
226
228
226
23
Au
230
230
230
230
24
Ag
234
234
234
234
2.581e+39
9.7
1.527e+39
5.8
4.108e+39
15.5
25
Bu
248
251
248
248
26
Au
251
251
251
251
27
Bu
252
252
252
252
28
Bg
255
255
255
255
7.316e+37
0.3
1.170e+38
0.4
1.902e+38
0.7
29
Ag
258
258
258
258
1.835e+39
6.9
7.215e+37
0.3
1.907e+39
7.2
30
Bg
260
260
260
260
3.327e+38
1.3
3.650e+38
1.4
6.977e+38
2.6
31
Bu
292
293
292
292
32
Ag
294
294
294
294
4.772e+37
0.2
3.758e+37
0.1
8.529e+37
0.3
33
Bu
298
299
298
300
34
Au
301
301
305
301
35
Bg
306
306
306
306
1.845e+38
0.7
1.317e+38
0.5
3.161e+38
1.2
36
Ag
307
307
307
307
5.283e+38
2.0
1.934e+38
0.7
7.216e+38
2.7
37
Bg
310
310
310
310
1.819e+37
0.1
1.959e+37
0.1
3.778e+37
0.1
38
Au
310
310
311
310
39
Ag
321
321
321
321
5.909e+38
2.2
1.905e+38
0.7
7.814e+38
2.9
40
Au
328
328
328
328
6.282e+37
0.2
7.313e+37
0.3
1.360e+38
0.5
41
Bg
328
328
330
328
1.444e+38
0.5
1.681e+38
0.6
3.125e+38
1.2
42
Ag
334
334
334
334
2.567e+39
9.7
1.992e+38
0.8
2.766e+39
10.4
43
Bu
336
336
336
336
44
Ag
341
341
341
341
1.822e+39
6.9
7.006e+37
0.3
1.892e+39
7.1
45
Bg
350
350
350
350
3.156e+38
1.2
5.317e+38
2.0
8.473e+38
3.2
46
Au
354
354
355
354
47
Bu
355
356
355
356
48
Ag
358
358
358
358
4.595e+38
1.7
1.274e+38
0.5
5.869e+38
2.2
49
Bg
368
368
368
368
3.712e+38
1.4
5.364e+38
2.0
9.076e+38
3.4
50
Bu
371
371
371
371
51
Au
374
374
375
374
52
Bu
375
379
376
375
53
Ag
383
383
383
383
8.009e+39
30.2
2.497e+38
0.9
8.259e+39
31.2
54
Bg
383
383
383
383
3.869e+38
1.5
6.439e+38
2.4
1.031e+39
3.9
55
Bg
386
386
386
386
2.402e+38
0.9
2.656e+38
1.0
5.058e+38
1.9
56
Bu
388
388
388
395
57
Au
395
395
395
398
58
Ag
400
400
400
400
2.662e+39
10.0
3.428e+37
0.1
2.696e+39
10.2
59
Bu
402
404
402
404
60
Au
409
409
414
409
61
Bg
414
414
416
414
1.461e+38
0.6
1.604e+38
0.6
3.065e+38
1.2
62
Bu
419
423
419
421
63
Ag
423
427
423
423
2.446e+39
9.2
1.561e+38
0.6
2.602e+39
9.8
64
Bu
434
436
434
436
65
Au
436
446
436
440
66
Au
446
449
449
446
67
Ag
449
459
451
449
1.662e+38
0.6
8.303e+37
0.3
2.492e+38
0.9
68
Bg
459
468
459
459
1.131e+38
0.4
1.838e+38
0.7
2.969e+38
1.1
69
Au
468
472
476
468
70
Bu
476
476
488
488
71
Ag
488
488
499
496
1.196e+39
4.5
2.858e+38
1.1
1.481e+39
5.6
72
Bu
499
499
499
499
73
Bg
499
513
511
515
1.803e+38
0.7
2.158e+38
0.8
3.960e+38
1.5
74
Au
515
515
517
517
75
Bg
517
517
524
524
2.465e+38
0.9
4.151e+38
1.6
6.616e+38
2.5
76
Ag
524
524
527
524
3.068e+38
1.2
1.921e+38
0.7
4.989e+38
1.9
77
Bu
527
530
529
530
78
Au
531
531
536
531
79
Bu
536
536
540
541
80
Bg
541
541
541
545
3.039e+38
1.1
4.942e+38
1.9
7.981e+38
3.0
81
Au
545
545
547
547
82
Bg
547
547
557
554
1.406e+38
0.5
1.650e+38
0.6
3.056e+38
1.2
83
Ag
557
557
566
557
3.287e+39
12.4
1.974e+38
0.7
3.485e+39
13.2
84
Bu
566
588
586
607
85
Ag
610
610
610
610
2.701e+39
10.2
1.715e+38
0.6
2.873e+39
10.8
86
Bu
641
642
641
648
87
Ag
659
659
659
659
1.359e+40
51.3
8.240e+38
3.1
1.441e+40
54.4
88
Bu
662
662
662
664
89
Bg
664
664
664
666
3.458e+38
1.3
4.073e+38
1.5
7.531e+38
2.8
90
Au
666
666
674
666
91
Ag
674
674
676
674
2.557e+40
96.5
9.239e+38
3.5
2.650e+40
100.0
92
Au
677
677
687
677
93
Bg
687
687
691
687
1.139e+39
4.3
1.463e+39
5.5
2.602e+39
9.8
94
Bu
733
734
733
733
95
Ag
744
744
744
744
1.867e+39
7.0
2.130e+38
0.8
2.080e+39
7.9
96
Au
769
769
769
769
97
Bg
782
782
782
782
9.346e+38
3.5
1.574e+39
5.9
2.509e+39
9.5
98
Ag
790
790
790
790
1.932e+39
7.3
2.140e+37
0.1
1.953e+39
7.4
99
Bu
792
793
792
806
100
Au
883
883
888
883
101
Bg
896
896
896
896
1.032e+38
0.4
1.556e+38
0.6
2.588e+38
1.0
102
Bg
897
897
897
897
1.822e+38
0.7
2.553e+38
1.0
4.375e+38
1.7
103
Ag
898
898
898
898
1.242e+39
4.7
1.736e+38
0.7
1.416e+39
5.3
104
Bu
908
915
908
908
105
Bu
923
978
923
925
106
Au
978
992
1001
978
107
Ag
1006
1006
1006
1006
1.662e+39
6.3
1.247e+39
4.7
2.908e+39
11.0
108
Bg
1009
1009
1009
1009
1.368e+37
0.1
1.881e+37
0.1
3.249e+37
0.1
109
Bu
1010
1012
1010
1012
110
Au
1012
1013
1014
1015
111
Ag
1015
1015
1015
1027
1.865e+39
7.0
1.286e+39
4.9
3.150e+39
11.9
112
Bg
1027
1027
1027
1032
5.807e+38
2.2
8.845e+38
3.3
1.465e+39
5.5
113
Bu
1033
1043
1033
1043
114
Ag
1043
1065
1043
1065
1.299e+40
49.0
9.718e+38
3.7
1.396e+40
52.7
115
Au
1065
1070
1070
1070
116
Bg
1070
1084
1071
1091
1.611e+38
0.6
1.847e+38
0.7
3.458e+38
1.3
117
Bu
1092
1093
1092
1093
118
Au
1093
1095
1114
1114
119
Ag
1114
1114
1119
1119
1.691e+39
6.4
3.972e+37
0.1
1.731e+39
6.5
120
Bg
1119
1119
1153
1139
2.393e+37
0.1
3.003e+37
0.1
5.396e+37
0.2
121
Au
1156
1156
1192
1156
122
Ag
3658
3658
3658
3658
1.752e+40
66.1
8.575e+38
3.2
1.838e+40
69.4
123
Bu
3658
3659
3658
3658
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.