-    BARYTE     -    BaSO4

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure identical to the one reported in RRUFF, entry #R050342 

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  Pnma 
Lattice parameters (Å):  8.8820  5.4537  7.1569 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  8.7569  5.3309  7.0450 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ba:  0.1847  0.2500  0.1570 
S:  0.4370  0.7500  0.1914 
O:  0.5896  0.7500  0.1074 
O:  0.3148  0.7500  0.0481 
O:  0.4189  0.9747  0.3136 
Ba:  0.3153  0.7500  0.6570 
S:  0.0630  0.2500  0.6914 
O:  0.9104  0.2500  0.6074 
O:  0.1852  0.2500  0.5481 
O:  0.0811  0.0253  0.8136 
Ba:  0.8153  0.7500  0.8430 
S:  0.5630  0.2500  0.8086 
O:  0.4104  0.2500  0.8926 
O:  0.6852  0.2500  0.9519 
O:  0.5811  0.4747  0.6864 
Ba:  0.6847  0.2500  0.3430 
S:  0.9370  0.7500  0.3086 
O:  0.0896  0.7500  0.3926 
O:  0.8148  0.7500  0.4519 
O:  0.9189  0.5253  0.1864 
O:  0.5811  0.0253  0.6864 
O:  0.9189  0.9747  0.1864 
O:  0.4189  0.5253  0.3136 
O:  0.0811  0.4747  0.8136 
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
Au
44
44
44
44
5
B3g
47
47
47
47
2.286e+38
0.1
3.143e+38
0.1
5.430e+38
0.2
6
B2u
62
62
65
62
7
A1g
65
65
69
65
1.180e+39
0.5
4.889e+38
0.2
1.669e+39
0.7
8
B1g
69
69
76
69
5.642e+37
0.0
7.758e+37
0.0
1.340e+38
0.1
9
A1g
76
76
85
76
3.237e+39
1.4
2.353e+39
1.1
5.590e+39
2.5
10
B3u
85
86
86
85
11
Au
86
87
87
86
12
B2g
87
97
100
87
6.913e+38
0.3
9.505e+38
0.4
1.642e+39
0.7
13
A1g
100
100
107
100
9.920e+38
0.4
7.337e+38
0.3
1.726e+39
0.8
14
B3u
108
109
108
108
15
B1u
113
113
113
120
16
B1u
124
124
124
125
17
B3g
125
125
125
128
9.438e+38
0.4
1.298e+39
0.6
2.242e+39
1.0
18
B2g
128
128
128
129
2.032e+38
0.1
2.794e+38
0.1
4.825e+38
0.2
19
B1g
129
129
129
134
1.979e+37
0.0
2.721e+37
0.0
4.700e+37
0.0
20
B3u
149
152
149
149
21
B2g
152
155
152
152
6.353e+36
0.0
8.736e+36
0.0
1.509e+37
0.0
22
B1g
155
155
155
155
1.014e+39
0.5
1.472e+39
0.7
2.486e+39
1.1
23
B1g
155
156
155
155
2.669e+38
0.1
2.883e+38
0.1
5.552e+38
0.2
24
A1g
160
160
160
160
1.086e+39
0.5
7.775e+38
0.3
1.863e+39
0.8
25
B1u
162
162
162
165
26
Au
165
165
165
165
27
B2g
165
165
165
168
4.001e+38
0.2
5.502e+38
0.2
9.503e+38
0.4
28
B2u
168
168
177
177
29
B3g
177
177
186
186
9.411e+37
0.0
1.294e+38
0.1
2.235e+38
0.1
30
Au
186
186
187
187
31
B1g
187
187
192
192
3.636e+37
0.0
5.000e+37
0.0
8.636e+37
0.0
32
B3u
192
200
194
200
33
A1g
200
201
200
201
1.028e+39
0.5
5.590e+38
0.2
1.587e+39
0.7
34
B2u
201
203
203
202
35
B2g
203
218
218
203
1.407e+39
0.6
1.935e+39
0.9
3.343e+39
1.5
36
B1u
218
244
220
234
37
B2g
435
435
435
435
4.524e+39
2.0
6.221e+39
2.8
1.075e+40
4.8
38
Ag
436
436
436
436
1.410e+37
0.0
1.053e+37
0.0
2.464e+37
0.0
39
Ag
436
436
436
436
2.039e+40
9.1
1.523e+40
6.8
3.563e+40
15.9
40
B3g
447
447
447
447
1.340e+39
0.6
1.842e+39
0.8
3.182e+39
1.4
41
B1g
449
449
449
449
2.622e+40
11.7
3.606e+40
16.1
6.228e+40
27.8
42
B2u
455
455
455
455
43
B3u
456
456
456
456
44
Au
457
457
457
457
45
Au
584
584
584
584
46
B2u
584
584
590
584
47
B1u
590
590
592
592
48
B3u
592
592
597
597
49
B3g
597
597
598
598
5.021e+39
2.2
6.903e+39
3.1
1.192e+40
5.3
50
B1g
598
598
599
599
3.448e+36
0.0
4.741e+36
0.0
8.189e+36
0.0
51
A1g
599
599
602
605
6.432e+39
2.9
4.616e+39
2.1
1.105e+40
4.9
52
B2g
605
605
605
606
53
B3u
615
615
615
615
54
Ag
615
631
615
615
1.702e+39
0.8
1.211e+39
0.5
2.913e+39
1.3
55
B2g
631
633
631
631
5.357e+39
2.4
7.366e+39
3.3
1.272e+40
5.7
56
B1u
633
634
633
633
57
B3u
973
973
973
973
58
B1u
974
974
974
974
59
B2g
976
976
976
976
1.370e+37
0.0
1.884e+37
0.0
3.253e+37
0.0
60
A1g
977
977
977
977
2.239e+41
100.0
4.581e+37
0.0
2.239e+41
100.0
61
B2u
1056
1056
1057
1056
62
Au
1057
1057
1072
1057
63
B1g
1072
1072
1080
1072
5.956e+37
0.0
8.190e+37
0.0
1.415e+38
0.1
64
B3g
1080
1080
1090
1080
1.038e+39
0.5
1.428e+39
0.6
2.466e+39
1.1
65
B1u
1090
1090
1100
1100
66
A1g
1100
1100
1107
1107
3.831e+39
1.7
1.394e+39
0.6
5.225e+39
2.3
67
B3u
1107
1107
1134
1134
68
B2g
1134
1134
1138
1138
4.884e+39
2.2
6.715e+39
3.0
1.160e+40
5.2
69
A1g
1138
1138
1142
1155
8.955e+39
4.0
4.490e+39
2.0
1.344e+40
6.0
70
B3u
1155
1161
1155
1161
71
B2g
1161
1220
1161
1170
7.038e+39
3.1
9.677e+39
4.3
1.671e+40
7.5
72
B1u
1220
1232
1220
1221
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.