-    NALIPOITE     -    NaLi2PO4

Theoretical atomic positions and lattice parameters at experimental volum from 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:  62  Pmnb 
Lattice parameters (Å):  6.8840  9.9760  4.9270 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pmnb 
Lattice parameters (Å):  6.7381  10.1657  4.9397 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.2500  0.9027  0.7505 
Li:  0.4996  0.6605  0.7903 
P:  0.2500  0.0975  0.2038 
O:  0.2500  0.1192  0.8939 
O:  0.0635  0.1614  0.3258 
O:  0.2500  0.9475  0.2586 
Na:  0.7500  0.5973  0.2505 
Li:  0.5004  0.8395  0.2903 
P:  0.7500  0.4025  0.7038 
O:  0.7500  0.3808  0.3939 
O:  0.9365  0.3386  0.8258 
O:  0.7500  0.5525  0.7586 
Na:  0.7500  0.0973  0.2495 
Li:  0.9996  0.3395  0.2097 
P:  0.7500  0.9025  0.7962 
O:  0.7500  0.8808  0.1061 
O:  0.5635  0.8386  0.6742 
O:  0.7500  0.0525  0.7414 
Na:  0.2500  0.4027  0.7495 
Li:  0.0004  0.1605  0.7097 
P:  0.2500  0.5975  0.2962 
O:  0.2500  0.6192  0.6061 
O:  0.4365  0.6614  0.1742 
O:  0.2500  0.4475  0.2414 
Li:  0.5004  0.3395  0.2097 
O:  0.9365  0.8386  0.6742 
Li:  0.4996  0.1605  0.7097 
O:  0.0635  0.6614  0.1742 
Li:  0.0004  0.6605  0.7903 
O:  0.4365  0.1614  0.3258 
Li:  0.9996  0.8395  0.2903 
O:  0.5635  0.3386  0.8258 
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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
80
80
84
80
5
86
86
86
86
4.476e+38
0.4
6.233e+37
0.1
5.099e+38
0.5
6
96
96
96
96
6.315e+36
0.0
8.683e+36
0.0
1.500e+37
0.0
7
98
98
98
98
2.566e+36
0.0
3.529e+36
0.0
6.095e+36
0.0
8
108
108
108
113
9
118
118
118
118
10
129
129
129
129
11
130
130
130
130
3.081e+38
0.3
4.236e+38
0.4
7.316e+38
0.7
12
138
138
138
138
6.035e+36
0.0
3.477e+36
0.0
9.512e+36
0.0
13
140
140
141
140
14
141
141
145
150
15
150
150
150
162
1.096e+39
1.1
2.271e+38
0.2
1.323e+39
1.3
16
162
162
162
167
3.483e+36
0.0
4.789e+36
0.0
8.272e+36
0.0
17
172
172
172
172
7.185e+37
0.1
9.879e+37
0.1
1.706e+38
0.2
18
175
175
175
175
1.096e+39
1.1
6.720e+38
0.7
1.768e+39
1.7
19
179
179
179
179
20
180
180
180
180
4.907e+36
0.0
6.747e+36
0.0
1.165e+37
0.0
21
186
186
186
186
6.847e+37
0.1
9.415e+37
0.1
1.626e+38
0.2
22
199
199
201
199
23
201
201
202
201
1.042e+39
1.0
3.569e+38
0.3
1.399e+39
1.4
24
202
208
214
202
25
216
216
216
216
26
224
224
224
224
1.933e+38
0.2
2.657e+38
0.3
4.590e+38
0.4
27
227
227
227
227
1.535e+38
0.1
2.110e+38
0.2
3.645e+38
0.4
28
228
228
228
228
1.921e+38
0.2
2.642e+38
0.3
4.563e+38
0.4
29
230
230
230
230
2.635e+36
0.0
3.623e+36
0.0
6.258e+36
0.0
30
233
233
241
233
31
249
249
249
256
32
265
265
265
265
33
296
296
296
296
34
296
299
296
296
35
299
302
299
299
1.475e+37
0.0
2.028e+37
0.0
3.503e+37
0.0
36
302
304
302
302
37
353
353
353
353
9.124e+38
0.9
1.254e+39
1.2
2.167e+39
2.1
38
357
357
357
357
39
361
361
361
361
1.437e+36
0.0
1.976e+36
0.0
3.414e+36
0.0
40
362
362
362
362
6.831e+38
0.7
3.607e+38
0.4
1.044e+39
1.0
41
362
362
362
362
6.892e+38
0.7
3.640e+38
0.4
1.053e+39
1.0
42
365
365
365
365
43
365
367
365
365
5.716e+38
0.6
7.860e+38
0.8
1.358e+39
1.3
44
367
369
367
367
1.600e+37
0.0
2.200e+37
0.0
3.800e+37
0.0
45
372
372
372
372
2.648e+38
0.3
3.641e+38
0.4
6.289e+38
0.6
46
389
390
389
389
47
390
394
390
392
48
394
395
395
394
49
395
401
401
395
7.869e+37
0.1
5.524e+37
0.1
1.339e+38
0.1
50
401
402
402
401
51
402
407
406
407
52
407
412
407
412
1.404e+39
1.4
1.930e+39
1.9
3.334e+39
3.2
53
412
414
412
414
54
414
418
414
418
4.564e+35
0.0
6.276e+35
0.0
1.084e+36
0.0
55
418
423
418
423
2.132e+38
0.2
2.932e+38
0.3
5.064e+38
0.5
56
423
424
424
424
57
424
432
432
426
3.493e+38
0.3
2.351e+38
0.2
5.844e+38
0.6
58
432
435
436
437
59
437
437
437
439
2.693e+38
0.3
2.016e+38
0.2
4.709e+38
0.5
60
439
439
441
441
61
441
441
447
446
4.968e+38
0.5
6.831e+38
0.7
1.180e+39
1.1
62
447
447
450
450
63
450
458
458
458
64
458
459
459
459
65
459
472
469
472
5.507e+38
0.5
7.573e+38
0.7
1.308e+39
1.3
66
472
474
472
474
7.109e+38
0.7
9.775e+38
1.0
1.688e+39
1.6
67
474
478
484
484
68
484
484
505
484
3.331e+38
0.3
4.581e+38
0.4
7.912e+38
0.8
69
561
561
561
563
70
563
563
568
568
71
568
568
569
569
2.294e+39
2.2
1.702e+39
1.7
3.997e+39
3.9
72
569
569
569
569
73
569
569
569
569
74
569
572
572
572
75
572
583
583
583
76
583
584
584
584
1.826e+39
1.8
1.165e+39
1.1
2.990e+39
2.9
77
584
588
588
588
1.882e+38
0.2
2.587e+38
0.3
4.469e+38
0.4
78
588
600
594
591
1.103e+39
1.1
1.517e+39
1.5
2.620e+39
2.5
79
602
602
602
602
4.951e+38
0.5
6.808e+38
0.7
1.176e+39
1.1
80
617
617
617
617
81
905
905
905
905
1.025e+41
99.7
2.971e+38
0.3
1.028e+41
100.0
82
907
907
908
907
83
908
908
908
909
84
913
913
913
913
2.020e+36
0.0
2.777e+36
0.0
4.797e+36
0.0
85
974
974
974
974
5.400e+39
5.3
3.831e+39
3.7
9.231e+39
9.0
86
983
983
983
990
87
990
990
990
991
2.901e+36
0.0
3.988e+36
0.0
6.889e+36
0.0
88
991
991
994
994
89
994
994
1003
1008
5.734e+39
5.6
1.824e+39
1.8
7.558e+39
7.4
90
1008
1016
1008
1016
91
1016
1016
1016
1016
1.830e+39
1.8
2.516e+39
2.4
4.347e+39
4.2
92
1016
1021
1016
1021
1.084e+39
1.1
1.490e+39
1.5
2.574e+39
2.5
93
1021
1048
1048
1048
94
1048
1058
1058
1058
95
1058
1093
1093
1077
2.691e+39
2.6
3.700e+39
3.6
6.391e+39
6.2
96
1093
1102
1098
1095
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.