-    LINTISITE     -    Na3LiTi2(Si2O6)22H2O

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. Tetter norm-conserving pseudopotential for Ti. 

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:  15  C2/c 
Lattice parameters (Å):  28.5830  8.6000  5.2100 
Angles (°):  90  91.03  90 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  14.5565  14.5565  5.1125 
Angles (°):  89.25  90.74  146.35 

Cell contents: 

Number of atoms:  60 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.3530  0.0225  0.1132 
Na:  0.3680  0.3680  0.7500 
Li:  0.0062  0.0062  0.2500 
Ti:  0.5707  0.2433  0.6246 
Si:  0.6697  0.1424  0.2916 
Si:  0.1906  0.0076  0.5388 
O:  0.2292  0.7999  0.4429 
O:  0.4781  0.0506  0.7480 
O:  0.3753  0.1255  0.4810 
O:  0.1653  0.0932  0.5114 
O:  0.5586  0.2906  0.9379 
O:  0.1434  0.9242  0.8251 
O:  0.6213  0.2089  0.2896 
O:  0.4363  0.3478  0.1237 
H:  0.3518  0.2666  0.2589 
H:  0.4800  0.3234  0.0722 
Na:  0.0225  0.3530  0.3868 
Ti:  0.2433  0.5707  0.8754 
Si:  0.1424  0.6697  0.2084 
Si:  0.0076  0.1906  0.9612 
O:  0.7999  0.2292  0.0571 
O:  0.0506  0.4781  0.7520 
O:  0.1255  0.3753  0.0190 
O:  0.0932  0.1653  0.9886 
O:  0.2906  0.5586  0.5621 
O:  0.9242  0.1434  0.6749 
O:  0.2089  0.6213  0.2104 
O:  0.3478  0.4363  0.3763 
H:  0.2666  0.3518  0.2411 
H:  0.3234  0.4800  0.4278 
Na:  0.6470  0.9775  0.8868 
Na:  0.6320  0.6320  0.2500 
Li:  0.9938  0.9938  0.7500 
Ti:  0.4293  0.7567  0.3754 
Si:  0.3303  0.8576  0.7084 
Si:  0.8094  0.9924  0.4612 
O:  0.7708  0.2001  0.5571 
O:  0.5219  0.9494  0.2520 
O:  0.6247  0.8745  0.5190 
O:  0.8347  0.9068  0.4886 
O:  0.4414  0.7094  0.0621 
O:  0.8566  0.0758  0.1749 
O:  0.3787  0.7911  0.7104 
O:  0.5637  0.6522  0.8763 
H:  0.6482  0.7334  0.7411 
H:  0.5200  0.6766  0.9278 
Na:  0.9775  0.6470  0.6132 
Ti:  0.7567  0.4293  0.1246 
Si:  0.8576  0.3303  0.7916 
Si:  0.9924  0.8094  0.0388 
O:  0.2001  0.7708  0.9429 
O:  0.9494  0.5219  0.2480 
O:  0.8745  0.6247  0.9810 
O:  0.9068  0.8347  0.0114 
O:  0.7094  0.4414  0.4379 
O:  0.0758  0.8566  0.3251 
O:  0.7911  0.3787  0.7896 
O:  0.6522  0.5637  0.6237 
H:  0.7334  0.6482  0.7589 
H:  0.6766  0.5200  0.5722 
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
Bu
66
67
66
67
5
Ag
75
75
75
75
2.999e+38
0.2
2.267e+38
0.1
5.266e+38
0.3
6
Bu
77
78
77
79
7
Au
83
83
85
83
8
Ag
89
89
89
89
2.208e+39
1.1
7.269e+38
0.4
2.935e+39
1.5
9
Bg
93
93
93
93
3.263e+38
0.2
3.778e+38
0.2
7.042e+38
0.4
10
Au
108
108
108
108
11
Bu
112
114
112
112
12
Ag
115
115
115
115
3.186e+39
1.6
2.403e+39
1.2
5.589e+39
2.8
13
Bg
115
115
115
115
1.741e+38
0.1
2.883e+38
0.1
4.624e+38
0.2
14
Ag
117
117
117
117
2.052e+39
1.0
2.392e+39
1.2
4.444e+39
2.3
15
Bg
124
124
124
124
1.173e+38
0.1
1.513e+38
0.1
2.686e+38
0.1
16
Bg
128
128
128
128
1.313e+37
0.0
1.805e+37
0.0
3.117e+37
0.0
17
Ag
128
128
128
128
18
Bu
128
128
128
129
6.174e+39
3.1
6.679e+38
0.3
6.842e+39
3.5
19
Au
131
131
131
131
20
Bu
133
133
133
133
21
Bu
134
138
134
136
22
Bg
142
142
142
142
8.271e+38
0.4
1.176e+39
0.6
2.003e+39
1.0
23
Au
144
144
145
144
24
Bu
152
153
152
152
25
Bg
153
155
153
153
4.163e+38
0.2
6.607e+38
0.3
1.077e+39
0.5
26
Ag
156
156
156
156
4.650e+38
0.2
3.277e+38
0.2
7.927e+38
0.4
27
Ag
158
158
158
158
1.350e+39
0.7
1.765e+38
0.1
1.527e+39
0.8
28
Au
161
161
161
161
29
Bu
165
165
165
165
30
Ag
168
168
168
168
1.912e+39
1.0
9.401e+37
0.0
2.006e+39
1.0
31
Bg
171
171
171
171
1.051e+39
0.5
1.760e+39
0.9
2.811e+39
1.4
32
Bg
173
173
173
173
5.235e+38
0.3
8.524e+38
0.4
1.376e+39
0.7
33
Ag
183
183
183
183
9.371e+39
4.8
2.546e+39
1.3
1.192e+40
6.0
34
Ag
184
184
184
184
4.003e+39
2.0
2.924e+39
1.5
6.927e+39
3.5
35
Au
186
186
188
186
36
Bu
188
188
189
188
37
Bg
189
189
192
189
1.143e+39
0.6
1.794e+39
0.9
2.937e+39
1.5
38
Bg
192
192
195
192
5.627e+38
0.3
8.832e+38
0.4
1.446e+39
0.7
39
Au
203
203
203
203
40
Ag
205
205
205
205
5.359e+39
2.7
3.903e+39
2.0
9.262e+39
4.7
41
Bu
206
206
206
206
42
Ag
208
208
208
208
2.175e+39
1.1
1.477e+39
0.7
3.652e+39
1.9
43
Au
215
215
216
215
44
Bu
216
217
217
217
45
Au
219
219
219
219
46
Bu
220
220
220
227
47
Bg
227
227
227
227
1.700e+38
0.1
2.728e+38
0.1
4.427e+38
0.2
48
Au
229
229
235
229
49
Bu
236
238
236
237
50
Ag
238
238
238
238
1.677e+39
0.9
2.034e+38
0.1
1.880e+39
1.0
51
Au
244
244
245
244
52
Bg
250
250
250
250
1.592e+38
0.1
2.650e+38
0.1
4.243e+38
0.2
53
Au
253
253
254
253
54
Ag
254
254
254
254
5.129e+39
2.6
2.499e+39
1.3
7.628e+39
3.9
55
Bg
259
259
259
259
1.761e+39
0.9
2.935e+39
1.5
4.697e+39
2.4
56
Bu
267
267
267
267
57
Ag
267
267
267
269
3.960e+39
2.0
2.749e+38
0.1
4.235e+39
2.1
58
Au
274
274
274
274
59
Bg
276
276
276
276
2.333e+39
1.2
2.826e+39
1.4
5.159e+39
2.6
60
Bu
282
283
282
283
61
Ag
283
283
283
283
1.608e+40
8.2
5.071e+39
2.6
2.116e+40
10.7
62
Bu
288
288
288
293
63
Bg
293
293
293
294
3.570e+39
1.8
3.807e+39
1.9
7.376e+39
3.7
64
Au
295
295
295
295
65
Ag
296
296
296
296
1.488e+39
0.8
5.201e+38
0.3
2.008e+39
1.0
66
Ag
308
308
308
308
3.615e+39
1.8
1.916e+39
1.0
5.531e+39
2.8
67
Bg
311
311
311
311
2.857e+37
0.0
3.928e+37
0.0
6.785e+37
0.0
68
Bu
316
319
316
319
69
Au
319
321
321
322
70
Bu
323
327
323
324
71
Bg
327
327
327
327
2.188e+40
11.1
6.759e+39
3.4
2.864e+40
14.5
72
Ag
327
330
327
327
8.973e+39
4.6
4.561e+39
2.3
1.353e+40
6.9
73
Bg
334
334
334
334
2.201e+39
1.1
2.477e+39
1.3
4.678e+39
2.4
74
Au
335
335
335
335
75
Ag
335
335
335
335
2.965e+39
1.5
2.397e+39
1.2
5.362e+39
2.7
76
Au
338
338
342
338
77
Bg
343
343
343
343
3.152e+38
0.2
3.517e+38
0.2
6.668e+38
0.3
78
Bu
346
351
346
348
79
Ag
351
351
351
351
1.686e+40
8.5
4.508e+39
2.3
2.137e+40
10.8
80
Bg
355
355
355
355
2.555e+39
1.3
4.173e+39
2.1
6.728e+39
3.4
81
Au
362
362
362
362
82
Ag
365
365
365
365
83
Bu
365
367
365
366
1.675e+40
8.5
2.418e+39
1.2
1.916e+40
9.7
84
Bg
367
370
367
367
5.426e+38
0.3
8.898e+38
0.5
1.432e+39
0.7
85
Au
370
371
373
370
86
Ag
373
373
378
373
7.974e+39
4.0
2.100e+39
1.1
1.007e+40
5.1
87
Bg
378
378
378
378
6.951e+39
3.5
9.731e+39
4.9
1.668e+40
8.5
88
Au
382
382
383
382
89
Bu
390
390
390
391
90
Bu
394
396
394
394
91
Au
397
397
402
397
92
Bg
402
402
402
402
4.467e+39
2.3
1.318e+39
0.7
5.785e+39
2.9
93
Ag
402
402
405
402
1.469e+39
0.7
1.164e+39
0.6
2.633e+39
1.3
94
Bu
405
415
410
415
95
Bg
422
422
422
422
3.738e+38
0.2
4.838e+38
0.2
8.576e+38
0.4
96
Bg
435
435
435
435
1.044e+39
0.5
1.611e+39
0.8
2.655e+39
1.3
97
Bu
437
440
437
442
98
Au
442
442
445
450
99
Bg
450
450
450
452
4.774e+38
0.2
5.115e+38
0.3
9.889e+38
0.5
100
Ag
452
452
452
456
1.657e+39
0.8
8.426e+38
0.4
2.500e+39
1.3
101
Bu
458
458
458
459
102
Bu
459
462
459
462
103
Au
462
469
463
478
104
Au
478
478
488
488
105
Ag
488
488
489
489
6.012e+38
0.3
2.320e+38
0.1
8.332e+38
0.4
106
Au
491
491
500
491
107
Au
502
502
503
502
108
Bu
503
507
508
508
109
Bg
508
508
510
510
9.314e+37
0.0
1.281e+38
0.1
2.212e+38
0.1
110
Ag
510
510
520
512
1.003e+40
5.1
1.136e+40
5.8
2.139e+40
10.8
111
Ag
526
526
526
526
2.902e+40
14.7
5.563e+39
2.8
3.458e+40
17.5
112
Bg
533
533
533
533
2.311e+39
1.2
3.114e+39
1.6
5.426e+39
2.8
113
Bu
540
541
540
555
114
Bg
561
561
561
561
1.398e+39
0.7
2.356e+39
1.2
3.753e+39
1.9
115
Ag
571
571
571
571
5.883e+40
29.8
2.221e+39
1.1
6.105e+40
31.0
116
Bg
571
571
571
571
7.770e+39
3.9
1.205e+40
6.1
1.982e+40
10.1
117
Bu
576
582
576
582
118
Bg
582
584
582
584
3.694e+39
1.9
5.399e+39
2.7
9.092e+39
4.6
119
Au
584
586
592
585
120
Bu
592
599
593
599
121
Au
599
610
606
602
122
Bg
619
619
619
619
7.396e+39
3.8
1.236e+40
6.3
1.976e+40
10.0
123
Ag
627
627
627
627
3.262e+40
16.5
3.537e+39
1.8
3.616e+40
18.3
124
Bu
632
641
632
656
125
Ag
656
656
656
663
2.270e+40
11.5
2.812e+38
0.1
2.298e+40
11.7
126
Au
664
664
666
664
127
Bu
666
673
673
673
128
Ag
673
673
673
681
1.175e+39
0.6
2.547e+38
0.1
1.429e+39
0.7
129
Au
681
681
682
682
130
Bg
682
682
682
682
4.666e+39
2.4
5.050e+39
2.6
9.716e+39
4.9
131
Bu
682
686
695
684
132
Bu
695
697
697
697
133
Ag
697
697
712
712
8.605e+39
4.4
1.164e+39
0.6
9.769e+39
5.0
134
Bg
712
712
716
714
9.092e+38
0.5
1.357e+39
0.7
2.266e+39
1.1
135
Ag
716
716
716
716
3.574e+40
18.1
5.031e+38
0.3
3.624e+40
18.4
136
Au
718
718
721
718
137
Bg
721
721
721
721
1.297e+39
0.7
1.910e+39
1.0
3.207e+39
1.6
138
Au
729
729
739
729
139
Au
741
741
742
741
140
Bg
753
753
753
753
8.242e+38
0.4
1.362e+39
0.7
2.186e+39
1.1
141
Bu
768
768
768
769
142
Ag
769
769
769
777
2.095e+39
1.1
1.025e+39
0.5
3.120e+39
1.6
143
Au
805
805
810
805
144
Bg
810
810
813
810
6.334e+38
0.3
8.783e+38
0.4
1.512e+39
0.8
145
Au
890
890
891
890
146
Bg
892
892
892
892
7.799e+39
4.0
8.515e+39
4.3
1.631e+40
8.3
147
Bg
908
908
908
908
4.105e+39
2.1
5.055e+39
2.6
9.160e+39
4.6
148
Au
911
911
916
911
149
Ag
916
916
916
916
8.412e+38
0.4
1.042e+39
0.5
1.884e+39
1.0
150
Bu
916
916
928
932
151
Ag
951
951
951
951
9.989e+39
5.1
7.728e+39
3.9
1.772e+40
9.0
152
Bu
954
954
954
955
153
Ag
955
955
955
964
8.332e+38
0.4
6.851e+38
0.3
1.518e+39
0.8
154
Bu
964
969
964
969
155
Au
969
971
969
971
156
Bg
971
983
971
981
7.167e+39
3.6
8.351e+39
4.2
1.552e+40
7.9
157
Bu
984
992
984
992
158
Ag
992
997
992
997
8.707e+39
4.4
2.915e+39
1.5
1.162e+40
5.9
159
Au
997
998
998
998
160
Bg
998
1015
1032
1031
5.768e+39
2.9
9.339e+39
4.7
1.511e+40
7.7
161
Ag
1032
1032
1033
1032
6.561e+39
3.3
1.516e+39
0.8
8.077e+39
4.1
162
Bu
1038
1040
1038
1040
163
Au
1040
1046
1046
1044
164
Bg
1046
1055
1055
1046
8.908e+38
0.5
1.380e+39
0.7
2.270e+39
1.2
165
Au
1055
1057
1057
1055
166
Bg
1057
1082
1091
1057
4.541e+39
2.3
5.402e+39
2.7
9.943e+39
5.0
167
Ag
1091
1091
1109
1091
6.719e+40
34.1
2.304e+39
1.2
6.950e+40
35.2
168
Bu
1122
1135
1122
1123
169
Bu
1551
1554
1551
1552
170
Bg
1564
1564
1564
1564
9.479e+37
0.0
1.242e+38
0.1
2.190e+38
0.1
171
Ag
1576
1576
1576
1576
1.643e+39
0.8
1.280e+39
0.6
2.923e+39
1.5
172
Au
1583
1583
1584
1583
173
Bg
3206
3206
3206
3206
1.201e+40
6.1
2.004e+40
10.2
3.204e+40
16.3
174
Au
3210
3210
3211
3210
175
Bu
3225
3249
3225
3228
176
Ag
3254
3254
3254
3254
1.576e+41
79.9
3.957e+40
20.1
1.972e+41
100.0
177
Au
3376
3376
3377
3376
178
Bg
3377
3377
3381
3377
8.972e+39
4.6
1.187e+40
6.0
2.085e+40
10.6
179
Bu
3381
3382
3383
3388
180
Ag
3388
3388
3388
3388
2.571e+40
13.0
5.363e+39
2.7
3.108e+40
15.8
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.