-    GLAUCOPHANE     -    []Na2Mg3Al2Si8O22(OH)2

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in AMCSD

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):  9.5310  17.7590  5.3030 
Angles (°):  90  103.59  90 

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  9.8753  9.8753  5.2226 
Angles (°):  83.58  96.41  56.31 

Cell contents: 

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

Atomic positions (theoretical):

Mg:  0.0898  0.0898  0.5000 
Al:  0.1782  0.1782  0.0000 
Mg:  0.0000  0.0000  0.0000 
Na:  0.2748  0.2748  0.5000 
Si:  0.3743  0.8012  0.2939 
Si:  0.4679  0.8815  0.8088 
O:  0.2004  0.9822  0.2032 
O:  0.2865  0.0555  0.7472 
O:  0.1134  0.8866  0.7081 
O:  0.6242  0.8875  0.8037 
O:  0.4934  0.7748  0.0922 
O:  0.4669  0.7796  0.5830 
O:  0.3384  0.6616  0.2995 
H:  0.2202  0.7798  0.7578 
Si:  0.8012  0.3743  0.7061 
Si:  0.8815  0.4679  0.1912 
O:  0.9822  0.2004  0.7968 
O:  0.0555  0.2865  0.2528 
O:  0.8866  0.1134  0.2919 
O:  0.8875  0.6242  0.1963 
O:  0.7748  0.4934  0.9078 
O:  0.7796  0.4669  0.4170 
O:  0.6616  0.3384  0.7005 
H:  0.7798  0.2202  0.2422 
Mg:  0.9102  0.9102  0.5000 
Al:  0.8218  0.8218  0.0000 
Na:  0.7252  0.7252  0.5000 
Si:  0.6257  0.1988  0.7061 
Si:  0.5321  0.1185  0.1912 
O:  0.7996  0.0178  0.7968 
O:  0.7135  0.9445  0.2528 
O:  0.3758  0.1125  0.1963 
O:  0.5066  0.2252  0.9078 
O:  0.5331  0.2204  0.4170 
Si:  0.1988  0.6257  0.2939 
Si:  0.1185  0.5321  0.8088 
O:  0.0178  0.7996  0.2032 
O:  0.9445  0.7135  0.7472 
O:  0.1125  0.3758  0.8037 
O:  0.2252  0.5066  0.0922 
O:  0.2204  0.5331  0.5830 
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
5.292e+36
0.0
7.277e+36
0.0
1.257e+37
0.0
5
Ag
109
109
109
109
1.516e+39
5.7
3.581e+38
1.4
1.874e+39
7.1
6
Bu
115
115
115
115
7
Au
119
119
119
119
8
Bg
122
122
122
122
9.815e+38
3.7
1.535e+39
5.8
2.517e+39
9.5
9
Bg
155
155
155
155
2.372e+37
0.1
3.834e+37
0.1
6.206e+37
0.2
10
Au
156
158
156
159
11
Ag
160
160
160
160
8.263e+38
3.1
2.410e+37
0.1
8.504e+38
3.2
12
Bg
175
175
175
175
4.225e+38
1.6
6.573e+38
2.5
1.080e+39
4.1
13
Au
175
177
175
176
14
Au
183
183
183
183
15
Ag
183
183
183
184
8.300e+39
31.5
1.005e+39
3.8
9.305e+39
35.3
16
Bu
193
193
195
193
17
Bg
195
195
196
195
4.642e+38
1.8
7.422e+38
2.8
1.206e+39
4.6
18
Au
216
217
216
218
19
Ag
218
218
218
218
1.027e+40
38.9
9.148e+37
0.3
1.036e+40
39.3
20
Bg
220
220
220
220
4.064e+38
1.5
4.675e+38
1.8
8.739e+38
3.3
21
Au
221
221
221
222
22
Bu
225
225
228
225
23
Bu
230
230
230
230
24
Ag
234
234
234
234
2.507e+39
9.5
1.537e+39
5.8
4.044e+39
15.3
25
Au
248
251
248
248
26
Au
251
251
251
251
27
Au
252
252
252
252
28
Bg
255
255
255
255
7.432e+37
0.3
1.167e+38
0.4
1.910e+38
0.7
29
Ag
258
258
258
258
1.814e+39
6.9
7.337e+37
0.3
1.887e+39
7.2
30
Bg
260
260
260
260
3.303e+38
1.3
3.640e+38
1.4
6.944e+38
2.6
31
Au
292
293
292
292
32
Ag
293
293
293
293
4.870e+37
0.2
3.750e+37
0.1
8.620e+37
0.3
33
Au
298
298
298
299
34
Bu
302
302
305
302
35
Ag
306
306
306
306
3.114e+38
1.2
1.474e+38
0.6
4.588e+38
1.7
36
Ag
306
306
306
306
3.921e+38
1.5
1.792e+38
0.7
5.713e+38
2.2
37
Bg
309
309
309
309
1.692e+37
0.1
1.804e+37
0.1
3.497e+37
0.1
38
Bu
310
310
311
310
39
Ag
321
321
321
321
5.917e+38
2.2
1.929e+38
0.7
7.846e+38
3.0
40
Bu
328
328
328
328
41
Bg
328
328
330
328
2.079e+38
0.8
2.420e+38
0.9
4.499e+38
1.7
42
Ag
333
333
333
333
2.567e+39
9.7
1.997e+38
0.8
2.767e+39
10.5
43
Au
336
336
336
336
44
Ag
341
341
341
341
1.815e+39
6.9
6.935e+37
0.3
1.885e+39
7.1
45
Bg
350
350
350
350
3.210e+38
1.2
5.406e+38
2.0
8.616e+38
3.3
46
Bu
354
354
355
354
47
Au
355
356
355
356
48
Ag
358
358
358
358
4.484e+38
1.7
1.285e+38
0.5
5.769e+38
2.2
49
Bg
368
368
368
368
3.689e+38
1.4
5.338e+38
2.0
9.027e+38
3.4
50
Au
371
371
371
371
51
Bu
373
373
375
373
52
Au
375
379
375
375
53
Ag
383
383
383
383
8.094e+39
30.7
2.511e+38
1.0
8.345e+39
31.6
54
Bg
383
383
383
383
3.815e+38
1.4
6.368e+38
2.4
1.018e+39
3.9
55
Bg
386
386
386
386
2.518e+38
1.0
2.810e+38
1.1
5.328e+38
2.0
56
Au
388
388
388
395
57
Bu
395
395
395
398
58
Ag
400
400
400
400
2.654e+39
10.1
3.440e+37
0.1
2.689e+39
10.2
59
Au
401
404
401
404
60
Bu
409
409
414
409
61
Bg
414
414
416
414
1.436e+38
0.5
1.577e+38
0.6
3.012e+38
1.1
62
Au
419
422
419
421
63
Ag
422
427
422
422
2.451e+39
9.3
1.577e+38
0.6
2.608e+39
9.9
64
Au
434
436
434
436
65
Bu
436
447
436
440
66
Bu
447
449
449
447
67
Ag
449
459
451
449
1.671e+38
0.6
8.259e+37
0.3
2.497e+38
0.9
68
Bg
459
468
459
459
1.125e+38
0.4
1.827e+38
0.7
2.952e+38
1.1
69
Bu
468
472
476
468
70
Au
476
476
488
488
71
Ag
488
488
499
496
1.188e+39
4.5
2.854e+38
1.1
1.474e+39
5.6
72
Bg
499
499
499
499
73
Bg
499
513
511
515
1.792e+38
0.7
2.144e+38
0.8
3.936e+38
1.5
74
Bu
515
515
517
517
75
Bg
517
517
524
524
2.482e+38
0.9
4.180e+38
1.6
6.662e+38
2.5
76
Ag
524
524
527
524
3.114e+38
1.2
1.922e+38
0.7
5.036e+38
1.9
77
Au
527
530
529
530
78
Bu
531
531
536
531
79
Au
536
536
540
541
80
Bg
541
541
541
545
3.060e+38
1.2
4.976e+38
1.9
8.036e+38
3.0
81
Bu
545
545
547
547
82
Bg
547
547
557
554
1.398e+38
0.5
1.648e+38
0.6
3.046e+38
1.2
83
Ag
557
557
567
557
3.285e+39
12.5
1.970e+38
0.7
3.482e+39
13.2
84
Au
567
588
586
607
85
Ag
610
610
610
610
2.710e+39
10.3
1.707e+38
0.6
2.881e+39
10.9
86
Au
642
642
642
648
87
Ag
659
659
659
659
1.379e+40
52.3
8.169e+38
3.1
1.461e+40
55.4
88
Au
662
662
662
664
89
Bg
664
664
664
666
3.467e+38
1.3
4.094e+38
1.6
7.561e+38
2.9
90
Bu
666
666
674
667
91
Ag
674
674
676
674
2.545e+40
96.5
9.273e+38
3.5
2.638e+40
100.0
92
Bu
677
677
687
677
93
Bg
687
687
691
687
1.139e+39
4.3
1.466e+39
5.6
2.605e+39
9.9
94
Au
733
734
733
733
95
Ag
744
744
744
744
1.836e+39
7.0
2.138e+38
0.8
2.050e+39
7.8
96
Bu
768
768
769
768
97
Bg
781
781
781
781
9.385e+38
3.6
1.581e+39
6.0
2.519e+39
9.5
98
Ag
789
789
789
789
1.894e+39
7.2
2.030e+37
0.1
1.915e+39
7.3
99
Au
792
793
792
806
100
Bu
883
883
888
883
101
Bg
896
896
896
896
1.872e+38
0.7
2.770e+38
1.1
4.642e+38
1.8
102
Bg
897
897
897
897
1.010e+38
0.4
1.389e+38
0.5
2.399e+38
0.9
103
Ag
898
898
898
898
1.269e+39
4.8
1.763e+38
0.7
1.446e+39
5.5
104
Au
908
914
908
908
105
Au
923
978
923
926
106
Bu
978
992
1001
978
107
Ag
1006
1006
1006
1006
1.638e+39
6.2
1.228e+39
4.7
2.866e+39
10.9
108
Bg
1009
1009
1009
1009
1.371e+37
0.1
1.981e+37
0.1
3.352e+37
0.1
109
Au
1010
1012
1010
1012
110
Bu
1012
1013
1013
1015
111
Ag
1015
1015
1015
1026
1.838e+39
7.0
1.297e+39
4.9
3.135e+39
11.9
112
Bg
1026
1026
1026
1031
5.852e+38
2.2
8.917e+38
3.4
1.477e+39
5.6
113
Au
1032
1043
1032
1043
114
Ag
1043
1064
1043
1064
1.303e+40
49.4
9.766e+38
3.7
1.401e+40
53.1
115
Bu
1064
1070
1070
1070
116
Bg
1070
1084
1071
1091
1.591e+38
0.6
1.828e+38
0.7
3.420e+38
1.3
117
Au
1091
1093
1091
1093
118
Bu
1093
1095
1114
1114
119
Ag
1114
1114
1119
1119
1.686e+39
6.4
3.929e+37
0.1
1.725e+39
6.5
120
Bg
1119
1119
1153
1138
2.452e+37
0.1
3.100e+37
0.1
5.551e+37
0.2
121
Bu
1156
1156
1192
1156
122
Ag
3658
3658
3658
3658
1.751e+40
66.4
8.541e+38
3.2
1.837e+40
69.6
123
Au
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.