-    TRIPHYLITE     -    LiFePO4

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  Pbnm 
Lattice parameters (Å):  4.7138  10.3826  6.0499 
Angles (°):  90  90  00 

Symmetry (theoretical): 

Space group:  62  Pbnm 
Lattice parameters (Å):  4.7888  10.2703  6.0203 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  28 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Li:  0.0000  0.0000  0.0000 
Fe:  0.9923  0.2714  0.2500 
P:  0.4249  0.1006  0.2500 
O:  0.7453  0.1069  0.2500 
O:  0.1824  0.4587  0.2500 
O:  0.2820  0.1717  0.0475 
Li:  0.5000  0.5000  0.0000 
Fe:  0.4923  0.2286  0.7500 
P:  0.9249  0.3994  0.7500 
O:  0.2453  0.3931  0.7500 
O:  0.6824  0.0413  0.7500 
O:  0.7820  0.3283  0.9525 
Li:  0.0000  0.0000  0.5000 
Fe:  0.0077  0.7286  0.7500 
P:  0.5751  0.8994  0.7500 
O:  0.2547  0.8931  0.7500 
O:  0.8176  0.5413  0.7500 
O:  0.7180  0.8283  0.5475 
Li:  0.5000  0.5000  0.5000 
Fe:  0.5077  0.7714  0.2500 
P:  0.0751  0.6006  0.2500 
O:  0.7547  0.6069  0.2500 
O:  0.3176  0.9587  0.2500 
O:  0.2180  0.6717  0.4525 
O:  0.7180  0.8283  0.9525 
O:  0.2180  0.6717  0.0475 
O:  0.2820  0.1717  0.4525 
O:  0.7820  0.3283  0.5475 
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
B1u
40
40
40
41
5
Au
49
49
49
49
6
Ag
97
97
97
97
1.873e+41
15.4
1.112e+40
0.9
1.984e+41
16.3
7
B1u
98
98
98
102
8
Au
102
102
102
113
9
B2g
113
113
113
117
4.024e+40
3.3
5.533e+40
4.6
9.557e+40
7.9
10
B1g
138
138
138
138
1.698e+37
0.0
2.335e+37
0.0
4.033e+37
0.0
11
B2u
149
149
153
149
12
Au
153
153
157
153
13
B3u
160
161
160
160
14
B2u
167
167
168
167
15
B3g
168
168
170
168
2.147e+39
0.2
2.953e+39
0.2
5.100e+39
0.4
16
B2g
170
170
171
170
2.024e+40
1.7
2.782e+40
2.3
4.806e+40
4.0
17
B1g
171
171
171
171
1.514e+39
0.1
2.035e+39
0.2
3.550e+39
0.3
18
Ag
171
171
173
171
1.095e+42
90.1
1.199e+41
9.9
1.215e+42
100.0
19
Au
173
173
181
173
20
B3u
181
185
185
181
21
B3g
185
201
193
185
3.942e+39
0.3
5.420e+39
0.4
9.361e+39
0.8
22
B2u
201
201
201
201
23
B3u
204
217
204
204
24
B1u
217
217
217
219
25
B3g
221
221
221
221
3.876e+39
0.3
5.329e+39
0.4
9.205e+39
0.8
26
Au
239
239
239
239
27
Ag
239
239
239
239
3.348e+41
27.6
1.903e+41
15.7
5.252e+41
43.2
28
B3u
239
240
239
239
29
B1g
240
241
240
240
4.231e+39
0.3
5.817e+39
0.5
1.005e+40
0.8
30
B2u
243
243
244
243
31
Ag
255
255
255
255
2.706e+40
2.2
5.773e+39
0.5
3.283e+40
2.7
32
B2g
262
262
262
262
3.344e+40
2.8
4.599e+40
3.8
7.943e+40
6.5
33
B1u
264
264
264
265
34
B1u
280
280
280
281
35
Au
281
281
281
289
36
B2g
289
289
289
297
5.121e+40
4.2
7.042e+40
5.8
1.216e+41
10.0
37
B1g
297
297
297
298
2.591e+39
0.2
3.563e+39
0.3
6.154e+39
0.5
38
B3u
298
299
298
302
39
B1u
307
307
307
308
40
B1g
308
308
308
309
9.298e+38
0.1
1.278e+39
0.1
2.208e+39
0.2
41
B3g
309
309
309
312
2.090e+39
0.2
2.874e+39
0.2
4.965e+39
0.4
42
B3u
312
313
312
313
43
B2u
313
315
315
315
44
Ag
315
320
315
320
2.756e+41
22.7
1.512e+40
1.2
2.908e+41
23.9
45
B2u
320
325
325
325
46
Au
325
348
342
331
47
B2u
375
375
376
375
48
B2g
376
376
378
376
6.260e+39
0.5
8.607e+39
0.7
1.487e+40
1.2
49
B3g
378
378
385
378
3.158e+39
0.3
4.342e+39
0.4
7.499e+39
0.6
50
B3u
385
396
388
385
51
B1u
398
398
398
402
52
Au
407
407
407
407
53
Ag
447
447
447
447
3.249e+41
26.7
9.004e+40
7.4
4.149e+41
34.2
54
B1g
453
453
453
453
6.728e+38
0.1
9.251e+38
0.1
1.598e+39
0.1
55
B3u
464
475
464
464
56
B2u
475
482
475
475
57
Au
508
508
508
508
58
B1u
509
509
509
523
59
B2u
527
527
530
527
60
Ag
530
530
533
530
3.440e+40
2.8
2.926e+38
0.0
3.469e+40
2.9
61
B3u
533
533
538
533
62
B3g
538
538
538
538
2.355e+39
0.2
3.238e+39
0.3
5.592e+39
0.5
63
B2g
539
539
539
539
7.096e+39
0.6
9.758e+39
0.8
1.685e+40
1.4
64
B1g
541
541
541
541
1.540e+39
0.1
2.117e+39
0.2
3.657e+39
0.3
65
Ag
573
573
573
573
7.309e+41
60.2
4.525e+40
3.7
7.761e+41
63.9
66
B3u
577
585
577
577
67
B2u
585
587
587
585
68
B1g
587
592
593
587
2.609e+39
0.2
3.588e+39
0.3
6.197e+39
0.5
69
B3u
851
851
851
851
70
B2u
852
852
853
852
4.381e+38
0.0
3.516e+37
0.0
4.732e+38
0.0
71
Ag
853
853
854
853
9.143e+41
75.3
7.339e+40
6.0
9.877e+41
81.3
72
B1g
857
857
857
857
1.145e+39
0.1
1.574e+39
0.1
2.719e+39
0.2
73
B1u
869
869
869
875
74
B2g
875
875
875
882
9.438e+40
7.8
1.298e+41
10.7
2.242e+41
18.5
75
Au
882
882
882
888
76
B3g
888
888
888
923
7.576e+37
0.0
1.042e+38
0.0
1.799e+38
0.0
77
B1g
953
953
953
953
4.015e+39
0.3
5.521e+39
0.5
9.536e+39
0.8
78
Ag
954
954
954
954
1.256e+41
10.3
8.972e+40
7.4
2.153e+41
17.7
79
B2u
955
955
978
955
80
Ag
978
978
984
978
6.180e+40
5.1
2.548e+40
2.1
8.728e+40
7.2
81
B3u
984
994
988
984
82
B1g
994
999
994
994
6.535e+38
0.1
8.986e+38
0.1
1.552e+39
0.1
83
B2u
999
1026
1059
999
84
B3u
1060
1072
1060
1060
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.