-    BARBERIITE     -    NH4BF4

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:  62  Pbnm 
Lattice parameters (Å):  7.2430  8.8080  5.9080 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  62  Pbnm 
Lattice parameters (Å):  6.7441  8.0595  5.8772 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  40 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

N:  0.1867  0.1790  0.2500 
H:  0.0943  0.2809  0.2500 
H:  0.3333  0.2173  0.2500 
H:  0.1608  0.1069  0.1075 
B:  0.6938  0.0865  0.2500 
F:  0.5583  0.9566  0.2500 
F:  0.5915  0.2372  0.2500 
F:  0.8134  0.0782  0.0571 
N:  0.6867  0.3210  0.7500 
H:  0.5943  0.2191  0.7500 
H:  0.8333  0.2827  0.7500 
H:  0.6608  0.3931  0.8925 
B:  0.1938  0.4135  0.7500 
F:  0.0583  0.5434  0.7500 
F:  0.0915  0.2628  0.7500 
F:  0.3134  0.4218  0.9429 
N:  0.8133  0.8210  0.7500 
H:  0.9057  0.7191  0.7500 
H:  0.6667  0.7827  0.7500 
H:  0.8392  0.8931  0.6075 
B:  0.3062  0.9135  0.7500 
F:  0.4417  0.0434  0.7500 
F:  0.4085  0.7628  0.7500 
F:  0.1866  0.9218  0.5571 
N:  0.3133  0.6790  0.2500 
H:  0.4057  0.7809  0.2500 
H:  0.1667  0.7173  0.2500 
H:  0.3392  0.6069  0.3925 
B:  0.8062  0.5865  0.2500 
F:  0.9417  0.4566  0.2500 
F:  0.9085  0.7372  0.2500 
F:  0.6866  0.5782  0.4429 
H:  0.8392  0.8931  0.8925 
F:  0.1866  0.9218  0.9429 
H:  0.3392  0.6069  0.1075 
F:  0.6866  0.5782  0.0571 
H:  0.1608  0.1069  0.3925 
F:  0.8134  0.0782  0.4429 
F:  0.6608  0.3931  0.6075 
F:  0.3134  0.4218  0.5571 
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.
 

Parameters of the Calculation 


All the calculations have been done using the ABINIT software. This is a list of the most representative parameteres used during the Raman calculation.


Number of electronic bands: 26
k-points  
   grid: 2 2 4 
   number of shifts: 1 
   shifts: 0.5 0.5 0.5 
Kinetic energy cut-off: 40 Ha  [=1088.464 eV ]
eXchange-Correlation functional: LDA pw90 

Pseudopotentials: 
N:  nitrogen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
H:  hydrogen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
B:  boron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
F:  fluorine, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
 

Dielectric Properties 


We define:

  • The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
  • The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z): 

N: -0.6801 0.0584 0.0000 
0.0453 -0.6713 0.0000 
0.0000 0.0000 -0.6079 
Eig. Value: -0.7277 -0.6237 -0.6079 
H: 0.4971 -0.2544 -0.0000 
-0.2401 0.6582 -0.0000 
0.0000 -0.0000 0.3044 
Eig. Value: 0.3176 0.8377 0.3044 
H: 0.8789 0.0685 0.0000 
0.0096 0.3233 -0.0000 
0.0000 -0.0000 0.3190 
Eig. Value: 0.8817 0.3205 0.3190 
H: 0.3491 -0.0361 -0.0090 
0.0056 0.5716 0.2244 
0.0023 0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
B: 2.3461 -0.0627 0.0000 
-0.0051 2.2645 0.0000 
-0.0000 -0.0000 2.3626 
Eig. Value: 2.3584 2.2522 2.3626 
F: -1.0000 -0.4704 -0.0000 
-0.4763 -1.1697 0.0000 
0.0000 0.0000 -0.5726 
Eig. Value: -0.6040 -1.5658 -0.5726 
F: -1.0420 0.3025 0.0000 
0.2887 -1.0949 0.0000 
0.0000 0.0000 -0.6155 
Eig. Value: -0.7717 -1.3652 -0.6155 
F: -0.8492 0.0521 0.3399 
0.0335 -0.7266 -0.1078 
0.3452 -0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
N: -0.6801 -0.0584 0.0000 
-0.0453 -0.6713 -0.0000 
0.0000 -0.0000 -0.6079 
Eig. Value: -0.7277 -0.6237 -0.6079 
H: 0.4971 0.2544 -0.0000 
0.2401 0.6582 0.0000 
0.0000 0.0000 0.3044 
Eig. Value: 0.3176 0.8377 0.3044 
H: 0.8789 -0.0685 0.0000 
-0.0096 0.3233 0.0000 
0.0000 0.0000 0.3190 
Eig. Value: 0.8817 0.3205 0.3190 
H: 0.3491 0.0361 0.0090 
-0.0056 0.5716 0.2244 
-0.0023 0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
B: 2.3461 0.0627 0.0000 
0.0051 2.2645 -0.0000 
0.0000 0.0000 2.3626 
Eig. Value: 2.3584 2.2522 2.3626 
F: -1.0000 0.4704 -0.0000 
0.4763 -1.1697 -0.0000 
0.0000 -0.0000 -0.5726 
Eig. Value: -0.6040 -1.5658 -0.5726 
F: -1.0420 -0.3025 0.0000 
-0.2887 -1.0949 -0.0000 
0.0000 -0.0000 -0.6155 
Eig. Value: -0.7717 -1.3652 -0.6155 
F: -0.8492 -0.0521 -0.3399 
-0.0335 -0.7266 -0.1078 
-0.3452 -0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
N: -0.6801 0.0584 -0.0000 
0.0453 -0.6713 -0.0000 
-0.0000 -0.0000 -0.6079 
Eig. Value: -0.7277 -0.6237 -0.6079 
H: 0.4971 -0.2544 0.0000 
-0.2401 0.6582 -0.0000 
-0.0000 0.0000 0.3044 
Eig. Value: 0.3176 0.8377 0.3044 
H: 0.8789 0.0685 -0.0000 
0.0096 0.3233 0.0000 
-0.0000 0.0000 0.3190 
Eig. Value: 0.8817 0.3205 0.3190 
H: 0.3491 -0.0361 0.0090 
0.0056 0.5716 -0.2244 
-0.0023 -0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
B: 2.3461 -0.0627 -0.0000 
-0.0051 2.2645 -0.0000 
-0.0000 0.0000 2.3626 
Eig. Value: 2.3584 2.2522 2.3626 
F: -1.0000 -0.4704 0.0000 
-0.4763 -1.1697 -0.0000 
-0.0000 -0.0000 -0.5726 
Eig. Value: -0.6040 -1.5658 -0.5726 
F: -1.0420 0.3025 -0.0000 
0.2887 -1.0949 -0.0000 
-0.0000 -0.0000 -0.6155 
Eig. Value: -0.7717 -1.3652 -0.6155 
F: -0.8492 0.0521 -0.3399 
0.0335 -0.7266 0.1078 
-0.3452 0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
N: -0.6801 -0.0584 0.0000 
-0.0453 -0.6713 0.0000 
-0.0000 0.0000 -0.6079 
Eig. Value: -0.7277 -0.6237 -0.6079 
H: 0.4971 0.2544 0.0000 
0.2401 0.6582 0.0000 
-0.0000 -0.0000 0.3044 
Eig. Value: 0.3176 0.8377 0.3044 
H: 0.8789 -0.0685 -0.0000 
-0.0096 0.3233 -0.0000 
-0.0000 -0.0000 0.3190 
Eig. Value: 0.8817 0.3205 0.3190 
H: 0.3491 0.0361 -0.0090 
-0.0056 0.5716 -0.2244 
0.0023 -0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
B: 2.3461 0.0627 -0.0000 
0.0051 2.2645 0.0000 
0.0000 -0.0000 2.3626 
Eig. Value: 2.3584 2.2522 2.3626 
F: -1.0000 0.4704 0.0000 
0.4763 -1.1697 0.0000 
-0.0000 0.0000 -0.5726 
Eig. Value: -0.6040 -1.5658 -0.5726 
F: -1.0420 -0.3025 -0.0000 
-0.2887 -1.0949 -0.0000 
-0.0000 0.0000 -0.6155 
Eig. Value: -0.7717 -1.3652 -0.6155 
F: -0.8492 -0.0521 0.3399 
-0.0335 -0.7266 0.1078 
0.3452 0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
H: 0.3491 -0.0361 -0.0090 
0.0056 0.5716 0.2244 
0.0023 0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
F: -0.8492 0.0521 0.3399 
0.0335 -0.7266 -0.1078 
0.3452 -0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
H: 0.3491 0.0361 0.0090 
-0.0056 0.5716 0.2244 
-0.0023 0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
F: -0.8492 -0.0521 -0.3399 
-0.0335 -0.7266 -0.1078 
-0.3452 -0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
H: 0.3491 -0.0361 0.0090 
0.0056 0.5716 -0.2244 
-0.0023 -0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
F: -0.8492 0.0521 -0.3399 
0.0335 -0.7266 0.1078 
-0.3452 0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
F: 0.3491 0.0361 -0.0090 
-0.0056 0.5716 -0.2244 
0.0023 -0.2689 0.5801 
Eig. Value: 0.3519 0.3260 0.8229 
F: -0.8492 -0.0521 0.3399 
-0.0335 -0.7266 0.1078 
0.3452 0.1668 -1.1751 
Eig. Value: -0.6166 -0.7149 -1.4194 
Atom type  X  Y  Z 

Dielectric tensors: 

 X Y Z 
Ɛ∞: 2.0371 0.0000 0.0000 
0.0000 2.0392 0.0000 
0.0000 0.0000 2.0109 
Eig. Value: 2.0371 2.0392 2.0109 
Refractive index (N): 1.4273 -0.0000 -0.0000 
-0.0000 1.4280 -0.0000 
-0.0000 -0.0000 1.4181 
Eig. Value: 1.4273 1.4280 1.4181 
Ɛ0: 0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000 
 

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
Au
45
45
45
45
5
Au
61
61
61
61
6
B1u
62
62
62
62
7
B3g
62
62
62
65
3.880e+37
0.0
5.336e+37
0.1
9.216e+37
0.1
8
B3g
65
65
65
67
2.405e+38
0.3
3.306e+38
0.4
5.711e+38
0.7
9
B2u
67
67
69
69
10
A1g
77
77
77
77
1.428e+38
0.2
1.009e+38
0.1
2.438e+38
0.3
11
B1g
79
79
79
79
4.404e+38
0.5
6.056e+38
0.7
1.046e+39
1.2
12
B2g
81
81
81
81
1.667e+38
0.2
2.293e+38
0.3
3.960e+38
0.5
13
A1g
81
81
81
81
4.791e+38
0.6
3.366e+38
0.4
8.157e+38
0.9
14
B3g
86
86
86
86
1.689e+38
0.2
2.323e+38
0.3
4.012e+38
0.5
15
B3u
88
89
88
88
16
B1g
89
93
89
89
3.030e+36
0.0
4.166e+36
0.0
7.196e+36
0.0
17
B1u
94
94
94
94
18
B3g
98
98
98
98
7.277e+37
0.1
1.001e+38
0.1
1.728e+38
0.2
19
Au
108
108
108
108
20
B2g
114
114
114
114
1.144e+38
0.1
1.573e+38
0.2
2.717e+38
0.3
21
B2u
115
115
116
115
22
A1g
123
123
123
123
5.005e+38
0.6
2.344e+37
0.0
5.240e+38
0.6
23
B1g
125
125
125
125
7.007e+36
0.0
9.635e+36
0.0
1.664e+37
0.0
24
B3u
144
145
144
144
25
B2g
191
191
191
191
7.369e+37
0.1
1.013e+38
0.1
1.750e+38
0.2
26
A1g
201
201
201
201
5.487e+38
0.6
3.598e+38
0.4
9.086e+38
1.1
27
Au
202
202
202
202
28
B3g
215
215
215
215
1.515e+38
0.2
2.083e+38
0.2
3.598e+38
0.4
29
B1u
216
216
216
223
30
B2u
223
223
223
233
31
B3u
233
240
233
242
32
B1g
242
242
242
243
1.534e+37
0.0
2.109e+37
0.0
3.643e+37
0.0
33
B3u
243
243
243
243
34
Ag
243
245
243
245
1.927e+38
0.2
1.194e+38
0.1
3.121e+38
0.4
35
B2u
245
251
251
247
36
B2g
251
260
260
251
1.058e+39
1.2
1.455e+39
1.7
2.513e+39
2.9
37
Au
260
262
262
260
38
Au
262
262
262
262
6.581e+36
0.0
9.049e+36
0.0
1.563e+37
0.0
39
B2u
262
274
274
274
8.209e+39
9.5
1.129e+40
13.1
1.950e+40
22.7
40
B1g
274
302
312
293
1.958e+37
0.0
2.692e+37
0.0
4.650e+37
0.1
41
B1g
329
329
329
329
4.845e+37
0.1
6.662e+37
0.1
1.151e+38
0.1
42
Au
332
332
332
332
43
B2g
333
333
333
333
2.601e+37
0.0
3.577e+37
0.0
6.178e+37
0.1
44
B1u
336
336
336
336
45
A1g
336
336
336
336
5.448e+39
6.3
4.079e+39
4.7
9.528e+39
11.1
46
B3g
339
339
339
339
1.436e+39
1.7
1.974e+39
2.3
3.410e+39
4.0
47
B2u
348
348
348
348
48
B3u
348
353
348
348
49
B3u
357
358
357
357
50
A1g
362
362
362
362
9.332e+37
0.1
6.857e+37
0.1
1.619e+38
0.2
51
B2u
365
365
366
365
52
B1u
367
367
367
369
53
Au
372
372
372
372
54
B1g
376
376
376
376
1.752e+37
0.0
2.410e+37
0.0
4.162e+37
0.0
55
B3g
380
380
380
380
1.127e+38
0.1
1.397e+38
0.2
2.524e+38
0.3
56
B3g
380
380
380
380
7.244e+38
0.8
1.011e+39
1.2
1.736e+39
2.0
57
Au
498
498
498
498
58
B1u
502
502
502
502
59
B3u
504
505
504
504
60
B2g
505
505
505
505
4.822e+38
0.6
6.630e+38
0.8
1.145e+39
1.3
61
Ag
505
505
505
505
1.888e+38
0.2
1.717e+38
0.2
3.605e+38
0.4
62
B1g
505
505
505
505
1.870e+38
0.2
1.712e+38
0.2
3.582e+38
0.4
63
B2u
506
506
507
506
64
B3g
507
507
508
507
1.591e+38
0.2
2.188e+38
0.3
3.779e+38
0.4
65
A1g
527
527
527
527
6.481e+38
0.8
4.512e+38
0.5
1.099e+39
1.3
66
B2u
527
527
528
527
67
B1g
529
529
529
529
1.084e+39
1.3
1.490e+39
1.7
2.574e+39
3.0
68
B3u
530
531
530
530
69
B2u
765
765
766
765
70
B3u
767
767
767
767
71
Ag
767
767
767
767
1.149e+40
13.4
8.680e+37
0.1
1.158e+40
13.5
72
B1g
767
767
767
767
1.355e+40
15.8
7.927e+37
0.1
1.363e+40
15.9
73
A1g
1011
1011
1011
1011
2.966e+38
0.3
2.122e+38
0.2
5.088e+38
0.6
74
B2u
1025
1025
1028
1025
75
Au
1028
1028
1039
1028
76
B1u
1039
1039
1041
1041
77
B3u
1041
1043
1042
1043
78
B2u
1043
1050
1050
1050
79
B2g
1050
1054
1054
1054
1.930e+38
0.2
2.653e+38
0.3
4.583e+38
0.5
80
A1g
1054
1064
1064
1064
5.713e+38
0.7
3.659e+38
0.4
9.372e+38
1.1
81
B3g
1064
1070
1070
1070
2.420e+38
0.3
3.328e+38
0.4
5.748e+38
0.7
82
B1g
1070
1084
1086
1086
7.682e+38
0.9
1.056e+39
1.2
1.824e+39
2.1
83
B3u
1086
1094
1094
1094
84
B1g
1094
1143
1113
1134
1.356e+38
0.2
1.865e+38
0.2
3.222e+38
0.4
85
B1u
1383
1383
1383
1395
86
B1g
1395
1395
1395
1398
3.770e+38
0.4
5.184e+38
0.6
8.954e+38
1.0
87
B3u
1398
1398
1398
1398
88
B3g
1398
1400
1398
1400
2.033e+39
2.4
2.795e+39
3.3
4.829e+39
5.6
89
A1g
1400
1401
1400
1401
1.758e+39
2.0
1.316e+39
1.5
3.074e+39
3.6
90
B2g
1401
1411
1401
1403
7.880e+35
0.0
1.084e+36
0.0
1.872e+36
0.0
91
A1g
1411
1415
1411
1411
2.380e+38
0.3
7.827e+37
0.1
3.163e+38
0.4
92
Au
1415
1415
1415
1415
93
B2u
1417
1417
1425
1417
94
B2u
1431
1431
1448
1431
95
B3u
1448
1452
1452
1448
96
B1g
1452
1456
1456
1452
2.552e+36
0.0
3.509e+36
0.0
6.062e+36
0.0
97
B3g
1625
1625
1625
1625
8.950e+38
1.0
1.231e+39
1.4
2.126e+39
2.5
98
Au
1632
1632
1632
1632
99
B2g
1645
1645
1645
1645
1.228e+39
1.4
1.689e+39
2.0
2.917e+39
3.4
100
B1g
1648
1648
1648
1648
4.630e+38
0.5
6.366e+38
0.7
1.100e+39
1.3
101
B1u
1651
1651
1651
1652
102
B3u
1665
1665
1665
1665
103
B2u
1671
1671
1671
1671
104
A1g
1678
1678
1678
1678
1.465e+39
1.7
1.089e+39
1.3
2.555e+39
3.0
105
A1g
3177
3177
3177
3177
8.354e+40
97.2
2.444e+39
2.8
8.599e+40
100.0
106
B3u
3179
3184
3179
3179
107
B2u
3184
3186
3185
3184
108
B1g
3186
3192
3186
3186
3.570e+37
0.0
4.909e+37
0.1
8.480e+37
0.1
109
A1g
3216
3216
3216
3216
3.383e+40
39.3
9.752e+39
11.3
4.358e+40
50.7
110
B2u
3226
3226
3228
3226
111
B1g
3228
3228
3230
3228
1.645e+39
1.9
2.262e+39
2.6
3.907e+39
4.5
112
B1u
3231
3231
3231
3232
113
Au
3232
3232
3232
3237
114
B3u
3237
3241
3237
3241
115
B3g
3241
3242
3241
3242
1.520e+40
17.7
2.090e+40
24.3
3.610e+40
42.0
116
B2g
3242
3246
3242
3267
7.422e+37
0.1
1.021e+38
0.1
1.763e+38
0.2
117
B3u
3276
3278
3276
3276
118
A1g
3278
3283
3278
3278
7.651e+39
8.9
3.206e+39
3.7
1.086e+40
12.6
119
B2u
3283
3296
3296
3283
120
B1g
3296
3301
3323
3296
6.808e+39
7.9
9.361e+39
10.9
1.617e+40
18.8
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.