-    STUDTITE     -    UO44H2O

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:  15  C2/c 
Lattice parameters (Å):  14.0680  6.7210  8.4280 
Angles (°):  90  123.356  90 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  7.3236  7.3236  8.6947 
Angles (°):  59.28  120.71  123.77 

Cell contents: 

Number of atoms:  34 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

U:  0.0000  0.0000  0.0000 
O:  0.7171  0.6733  0.1099 
O:  0.2194  0.0845  0.3078 
O:  0.2768  0.8206  0.1807 
O:  0.3377  0.6554  0.0294 
H:  0.3112  0.7496  0.3265 
H:  0.3212  0.7598  0.1239 
H:  0.5115  0.6694  0.0694 
H:  0.2489  0.4899  0.0874 
U:  0.0000  0.0000  0.5000 
O:  0.6733  0.7171  0.3901 
O:  0.0845  0.2194  0.1922 
O:  0.8206  0.2768  0.3193 
O:  0.6554  0.3377  0.4706 
H:  0.7496  0.3112  0.1735 
H:  0.7598  0.3212  0.3761 
H:  0.6694  0.5115  0.4306 
H:  0.4899  0.2489  0.4126 
O:  0.2829  0.3267  0.8901 
O:  0.7806  0.9155  0.6922 
O:  0.7232  0.1794  0.8193 
O:  0.6623  0.3446  0.9706 
H:  0.6888  0.2504  0.6735 
H:  0.6788  0.2402  0.8761 
H:  0.4885  0.3306  0.9306 
H:  0.7511  0.5101  0.9126 
O:  0.3267  0.2829  0.6099 
O:  0.9155  0.7806  0.8078 
O:  0.1794  0.7232  0.6807 
O:  0.3446  0.6623  0.5294 
H:  0.2504  0.6888  0.8265 
H:  0.2402  0.6788  0.6239 
H:  0.3306  0.4885  0.5694 
H:  0.5101  0.7511  0.5874 
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
25
32
25
43
5
Au
67
67
68
67
6
Bg
68
68
68
68
1.365e+39
0.0
2.253e+39
0.0
3.617e+39
0.0
7
Bu
78
88
78
87
8
Ag
98
98
98
98
1.281e+41
0.5
1.004e+41
0.4
2.285e+41
0.9
9
Au
102
102
102
102
10
Bg
107
107
107
107
8.220e+40
0.3
1.377e+41
0.5
2.199e+41
0.9
11
Ag
114
114
114
114
1.142e+41
0.5
5.367e+40
0.2
1.679e+41
0.7
12
Au
118
118
120
118
13
Bu
122
123
122
123
14
Bg
123
126
123
127
2.992e+39
0.0
4.811e+39
0.0
7.803e+39
0.0
15
Bu
134
134
134
139
16
Au
154
154
154
154
17
Bu
157
157
157
157
18
Ag
161
161
161
161
4.229e+41
1.7
3.114e+41
1.2
7.343e+41
2.9
19
Bu
167
174
167
174
20
Au
174
180
178
174
21
Bg
181
181
181
181
1.355e+41
0.5
1.532e+41
0.6
2.887e+41
1.2
22
Ag
185
185
185
185
4.528e+41
1.8
5.672e+41
2.3
1.020e+42
4.1
23
Bg
208
208
208
208
2.627e+40
0.1
3.896e+40
0.2
6.523e+40
0.3
24
Au
216
216
216
216
25
Ag
218
218
218
218
1.866e+41
0.7
1.078e+41
0.4
2.944e+41
1.2
26
Bu
221
238
221
223
27
Bg
263
263
263
263
5.857e+41
2.3
7.854e+41
3.1
1.371e+42
5.5
28
Au
263
263
267
263
29
Au
278
278
290
278
30
Bg
290
290
307
290
4.629e+41
1.8
4.918e+41
2.0
9.547e+41
3.8
31
Bu
315
316
315
316
32
Ag
316
320
316
320
5.927e+41
2.4
3.973e+41
1.6
9.900e+41
4.0
33
Ag
320
334
320
339
4.719e+41
1.9
6.281e+40
0.3
5.347e+41
2.1
34
Au
339
339
367
353
35
Bu
388
389
388
389
36
Bg
389
389
389
390
7.415e+40
0.3
8.099e+40
0.3
1.551e+41
0.6
37
Ag
431
431
431
431
8.469e+41
3.4
1.127e+41
0.4
9.596e+41
3.8
38
Bu
450
464
450
450
39
Ag
476
476
476
476
1.350e+39
0.0
2.394e+38
0.0
1.589e+39
0.0
40
Ag
476
476
478
476
4.382e+40
0.2
7.773e+39
0.0
5.160e+40
0.2
41
Au
487
487
489
487
42
Bg
492
492
492
492
3.889e+41
1.6
4.248e+41
1.7
8.137e+41
3.2
43
Bu
498
506
498
506
44
Bg
506
508
506
528
1.077e+41
0.4
1.395e+41
0.6
2.472e+41
1.0
45
Ag
596
596
596
596
1.133e+41
0.5
3.478e+40
0.1
1.481e+41
0.6
46
Bg
598
598
598
598
7.455e+40
0.3
7.930e+40
0.3
1.538e+41
0.6
47
Bu
602
606
602
604
48
Au
616
616
617
616
49
Ag
656
656
656
656
6.066e+40
0.2
1.310e+40
0.1
7.376e+40
0.3
50
Bu
663
667
663
675
51
Bg
692
692
692
692
2.591e+40
0.1
4.371e+40
0.2
6.961e+40
0.3
52
Au
697
697
697
697
53
Bg
727
727
727
727
1.451e+40
0.1
2.428e+40
0.1
3.879e+40
0.2
54
Ag
729
729
729
729
2.448e+43
97.7
5.846e+41
2.3
2.506e+43
100.0
55
Bu
737
741
737
737
56
Au
743
743
747
743
57
Bg
762
762
762
762
9.867e+40
0.4
1.268e+41
0.5
2.255e+41
0.9
58
Ag
768
768
768
768
5.212e+42
20.8
1.592e+41
0.6
5.371e+42
21.4
59
Bu
771
779
771
773
60
Au
779
787
827
779
61
Bu
885
885
885
885
62
Ag
895
895
895
895
1.824e+41
0.7
1.542e+41
0.6
3.365e+41
1.3
63
Au
904
904
909
904
64
Ag
915
915
915
915
1.113e+42
4.4
1.110e+42
4.4
2.223e+42
8.9
65
Au
1010
1010
1013
1010
66
Bg
1015
1015
1015
1015
6.552e+40
0.3
7.302e+40
0.3
1.385e+41
0.6
67
Au
1023
1023
1025
1023
68
Bg
1025
1025
1030
1025
1.554e+40
0.1
2.467e+40
0.1
4.021e+40
0.2
69
Au
1037
1037
1039
1037
70
Bu
1057
1059
1057
1058
71
Bg
1076
1076
1076
1076
2.899e+40
0.1
3.200e+40
0.1
6.099e+40
0.2
72
Ag
1089
1089
1089
1089
3.909e+39
0.0
1.541e+39
0.0
5.450e+39
0.0
73
Bu
1111
1114
1111
1119
74
Ag
1119
1119
1119
1121
2.221e+41
0.9
1.137e+41
0.5
3.358e+41
1.3
75
Bu
1158
1161
1158
1161
76
Ag
1161
1163
1161
1162
3.297e+40
0.1
8.371e+39
0.0
4.134e+40
0.2
77
Au
1177
1177
1179
1177
78
Bg
1182
1182
1182
1182
9.033e+39
0.0
1.120e+40
0.0
2.023e+40
0.1
79
Bu
1465
1466
1465
1466
80
Ag
1470
1470
1470
1470
4.241e+41
1.7
9.464e+40
0.4
5.187e+41
2.1
81
Bg
1470
1470
1470
1470
3.184e+39
0.0
4.257e+39
0.0
7.441e+39
0.0
82
Au
1474
1474
1474
1474
83
Bu
1519
1532
1519
1522
84
Bg
1532
1537
1532
1532
4.591e+39
0.0
5.104e+39
0.0
9.695e+39
0.0
85
Au
1537
1538
1550
1537
86
Ag
1559
1559
1559
1559
1.847e+41
0.7
4.711e+40
0.2
2.318e+41
0.9
87
Au
1631
1631
1645
1631
88
Bg
1645
1645
1657
1645
1.026e+42
4.1
1.115e+42
4.4
2.140e+42
8.5
89
Bu
1657
1676
1676
1660
90
Ag
1676
1823
1826
1676
3.134e+42
12.5
7.247e+41
2.9
3.859e+42
15.4
91
Ag
2153
2153
2153
2153
5.033e+41
2.0
2.788e+41
1.1
7.820e+41
3.1
92
Bu
2153
2205
2153
2205
93
Au
2205
2212
2207
2229
94
Bg
2232
2232
2232
2232
2.265e+41
0.9
3.318e+41
1.3
5.583e+41
2.2
95
Bu
2499
2510
2499
2510
96
Ag
2510
2532
2510
2532
2.931e+42
11.7
4.952e+41
2.0
3.426e+42
13.7
97
Au
2532
2544
2544
2544
98
Bg
2544
2564
2545
2556
2.924e+41
1.2
3.522e+41
1.4
6.446e+41
2.6
99
Bu
3245
3248
3245
3248
100
Bg
3248
3248
3248
3252
8.411e+40
0.3
1.326e+41
0.5
2.167e+41
0.9
101
Ag
3252
3252
3252
3252
3.086e+42
12.3
6.115e+41
2.4
3.698e+42
14.8
102
Au
3255
3255
3297
3255
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.