-    BEHOITE     -    Be(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:  19   P2_12_12_1  
Lattice parameters (Å):  2.4448  3.7249  2.3998 
Angles (°):  90  90  90  

Symmetry (theoretical): 

Space group:  19   P2_12_12_1  
Lattice parameters (Å):  4.3135  4.4798  6.7917 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  20  
Number of atom types:  3  
Chemical composition:  0 

Atomic positions (theoretical):

Be:  0.0466  0.6862  0.6268 
O:  0.1663  0.1101  0.0603 
O:  0.1638  0.3844  0.7241 
H:  0.2716  0.1017  0.5895 
H:  0.3703  0.4008  0.7928 
Be:  0.4534  0.3138  0.1268 
O:  0.3337  0.8899  0.5603 
O:  0.3362  0.6156  0.2241 
H:  0.2284  0.8983  0.0895 
H:  0.1297  0.5992  0.2928 
Be:  0.9534  0.1862  0.8732 
O:  0.8337  0.6101  0.4397 
O:  0.8362  0.8844  0.7759 
H:  0.7284  0.6017  0.9105 
H:  0.6297  0.9008  0.7072 
Be:  0.5466  0.8138  0.3732 
O:  0.6663  0.3899  0.9397 
O:  0.6638  0.1156  0.2759 
H:  0.7716  0.3983  0.4105 
H:  0.8703  0.0992  0.2072 
Atom type  X  Y  Z 

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
A
138
138
138
138
2.448e+39
0.7
3.731e+38
0.1
2.821e+39
0.8
5
A
254
254
254
254
7.848e+38
0.2
5.371e+38
0.2
1.322e+39
0.4
6
B1
260
260
260
260
2.488e+38
0.1
3.422e+38
0.1
5.910e+38
0.2
7
B2
293
293
297
293
1.289e+37
0.0
1.773e+37
0.0
3.062e+37
0.0
8
B3
297
310
298
297
4.657e+37
0.0
6.403e+37
0.0
1.106e+38
0.0
9
B1
310
325
310
313
8.018e+36
0.0
1.102e+37
0.0
1.904e+37
0.0
10
B3
341
343
341
341
2.454e+37
0.0
3.374e+37
0.0
5.827e+37
0.0
11
B2
361
361
371
361
1.632e+36
0.0
2.245e+36
0.0
3.877e+36
0.0
12
A
376
376
376
376
2.663e+39
0.8
1.030e+38
0.0
2.766e+39
0.8
13
B2
389
389
393
389
5.953e+37
0.0
8.186e+37
0.0
1.414e+38
0.0
14
A
394
394
394
394
8.894e+38
0.3
1.714e+38
0.1
1.061e+39
0.3
15
B3
399
401
399
399
9.793e+37
0.0
1.347e+38
0.0
2.326e+38
0.1
16
B1
417
417
417
418
9.071e+37
0.0
1.247e+38
0.0
2.154e+38
0.1
17
A
448
448
448
448
2.207e+40
6.6
1.633e+38
0.0
2.224e+40
6.6
18
B1
470
470
470
474
4.304e+37
0.0
5.918e+37
0.0
1.022e+38
0.0
19
A
474
474
474
484
6.386e+39
1.9
2.888e+38
0.1
6.674e+39
2.0
20
B3
484
485
484
489
7.753e+37
0.0
1.066e+38
0.0
1.841e+38
0.1
21
B2
489
489
491
508
1.006e+37
0.0
1.383e+37
0.0
2.388e+37
0.0
22
B2
570
570
570
570
3.794e+37
0.0
5.217e+37
0.0
9.011e+37
0.0
23
B3
581
586
581
581
7.893e+38
0.2
1.085e+39
0.3
1.875e+39
0.6
24
B1
648
648
648
649
1.086e+37
0.0
1.493e+37
0.0
2.579e+37
0.0
25
A
695
695
695
695
2.327e+39
0.7
1.745e+39
0.5
4.072e+39
1.2
26
B2
711
711
711
711
9.758e+38
0.3
1.342e+39
0.4
2.318e+39
0.7
27
B3
722
722
722
722
2.522e+37
0.0
3.468e+37
0.0
5.990e+37
0.0
28
A
722
725
722
722
4.214e+37
0.0
3.150e+37
0.0
7.364e+37
0.0
29
B1
740
740
740
742
1.069e+39
0.3
1.470e+39
0.4
2.539e+39
0.8
30
B1
758
758
758
761
1.653e+37
0.0
2.273e+37
0.0
3.926e+37
0.0
31
B2
761
761
765
765
3.771e+37
0.0
5.185e+37
0.0
8.956e+37
0.0
32
B3
765
766
766
766
1.388e+39
0.4
1.908e+39
0.6
3.296e+39
1.0
33
A
766
767
776
776
2.054e+39
0.6
1.144e+39
0.3
3.197e+39
1.0
34
B3
776
803
801
803
1.014e+37
0.0
1.395e+37
0.0
2.409e+37
0.0
35
B2
803
873
873
834
9.820e+37
0.0
1.350e+38
0.0
2.332e+38
0.1
36
B1
873
877
879
894
2.924e+38
0.1
4.021e+38
0.1
6.945e+38
0.2
37
A
925
925
925
925
1.349e+39
0.4
8.727e+38
0.3
2.221e+39
0.7
38
B3
930
943
930
930
1.527e+38
0.0
2.100e+38
0.1
3.627e+38
0.1
39
B2
943
953
955
943
2.922e+38
0.1
4.017e+38
0.1
6.939e+38
0.2
40
B1
955
955
957
1005
1.238e+38
0.0
1.703e+38
0.1
2.941e+38
0.1
41
B1
1072
1072
1072
1072
5.435e+37
0.0
7.474e+37
0.0
1.291e+38
0.0
42
B3
1080
1082
1080
1080
4.121e+39
1.2
5.666e+39
1.7
9.787e+39
2.9
43
A
1092
1092
1092
1092
1.548e+38
0.0
5.715e+37
0.0
2.119e+38
0.1
44
B2
1119
1119
1158
1119
5.682e+37
0.0
7.812e+37
0.0
1.349e+38
0.0
45
A
1174
1174
1174
1174
1.048e+39
0.3
7.564e+38
0.2
1.804e+39
0.5
46
B1
1213
1213
1213
1215
1.205e+38
0.0
1.656e+38
0.0
2.861e+38
0.1
47
A
1215
1215
1215
1216
3.531e+38
0.1
2.420e+38
0.1
5.952e+38
0.2
48
B2
1216
1216
1218
1236
9.288e+38
0.3
1.277e+39
0.4
2.206e+39
0.7
49
B3
1236
1255
1236
1255
7.559e+38
0.2
1.039e+39
0.3
1.795e+39
0.5
50
B2
1255
1288
1274
1276
9.851e+38
0.3
1.355e+39
0.4
2.340e+39
0.7
51
B1
1305
1305
1305
1316
8.127e+37
0.0
1.117e+38
0.0
1.930e+38
0.1
52
B3
1316
1326
1316
1334
3.869e+38
0.1
5.320e+38
0.2
9.189e+38
0.3
53
B2
2815
2815
2817
2815
1.540e+40
4.6
2.117e+40
6.3
3.657e+40
10.9
54
A
2817
2817
2870
2817
3.316e+41
99.0
3.448e+39
1.0
3.351e+41
100.0
55
B1
2937
2937
2937
2951
5.252e+38
0.2
7.222e+38
0.2
1.247e+39
0.4
56
B3
2951
2977
2951
2955
6.550e+39
2.0
9.006e+39
2.7
1.556e+40
4.6
57
B1
2977
3000
2977
3006
1.180e+40
3.5
1.623e+40
4.8
2.803e+40
8.4
58
B3
3006
3034
3006
3034
1.394e+40
4.2
1.916e+40
5.7
3.310e+40
9.9
59
A
3034
3067
3034
3043
4.176e+40
12.5
2.829e+40
8.4
7.005e+40
20.9
60
B2
3067
3112
3158
3067
2.099e+40
6.3
2.886e+40
8.6
4.985e+40
14.9
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.