-    PHOSGENITE     -    Pb2Cl2CO3

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:  127  P4/mbm 
Lattice parameters (Å):  4.3181  4.3181  4.7007 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  127  P4/mbm 
Lattice parameters (Å):  7.9520  7.9520  8.7433 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  32 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Pb:  0.0000  0.1644  0.6644 
Cl:  0.2625  0.0000  1.0000 
Cl:  0.2446  0.3538  0.8538 
C:  0.5000  0.3215  0.8215 
O:  0.0000  0.2068  0.7068 
O:  0.0000  0.3728  0.8728 
Pb:  0.1297  0.3356  0.1644 
Cl:  0.2625  0.1462  0.3538 
C:  0.5000  0.1785  0.3215 
O:  0.0000  0.2932  0.2068 
O:  0.0000  0.1272  0.3728 
Pb:  0.1297  0.3356  0.1644 
Cl:  0.7375  0.5000  0.5000 
O:  0.7554  0.1272  0.3728 
Pb:  0.8703  0.8356  0.3356 
Cl:  0.2625  0.6462  0.1462 
C:  0.5000  0.6785  0.1785 
O:  0.0000  0.7932  0.2932 
O:  0.0000  0.6272  0.1272 
Pb:  0.1297  0.8356  0.3356 
O:  0.7375  0.6272  0.1272 
Pb:  0.8703  0.1644  0.6644 
O:  0.7375  0.3728  0.8728 
Pb:  0.8703  0.6644  0.8356 
Cl:  0.2625  0.8538  0.6462 
C:  0.5000  0.8215  0.6785 
O:  0.0000  0.7068  0.7932 
O:  0.0000  0.8728  0.6272 
Pb:  0.1297  0.6644  0.8356 
O:  0.7375  0.8728  0.6272 
Cl:  0.8703  0.0000  1.0000 
Cl:  0.7554  0.5000  0.5000 
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
Eg
30
30
30
30
9.954e+39
4.6
1.369e+40
6.4
2.364e+40
11.0
5
Eg
30
30
30
30
9.954e+39
4.6
1.369e+40
6.4
2.364e+40
11.0
6
B1g
35
35
35
35
5.639e+39
2.6
4.229e+39
2.0
9.867e+39
4.6
7
B2u
38
38
38
38
8
Eg
40
40
40
40
8.512e+38
0.4
1.170e+39
0.5
2.022e+39
0.9
9
Eg
40
40
40
40
8.512e+38
0.4
1.170e+39
0.5
2.022e+39
0.9
10
Eg
51
51
51
51
7.850e+39
3.7
1.079e+40
5.0
1.864e+40
8.7
11
Eg
51
51
51
51
7.850e+39
3.7
1.079e+40
5.0
1.864e+40
8.7
12
B1u
54
54
54
54
13
A2g
55
55
55
55
14
Eu
59
59
59
59
15
Eu
59
67
67
59
16
A1g
67
67
67
67
2.956e+40
13.8
6.149e+38
0.3
3.018e+40
14.1
17
A2u
67
70
70
69
18
A1u
70
70
70
70
19
Eu
70
70
70
70
20
Eu
70
71
71
70
21
A2g
71
76
76
71
22
A2u
76
77
77
77
23
A1g
77
78
78
78
1.039e+41
48.4
7.866e+39
3.7
1.118e+41
52.1
24
B1u
78
79
79
79
25
B2g
79
84
84
80
4.058e+39
1.9
5.580e+39
2.6
9.638e+39
4.5
26
A1u
85
85
85
85
27
Eu
85
85
85
85
28
Eu
85
88
88
85
29
B1g
88
97
97
88
1.226e+41
57.1
9.196e+40
42.9
2.146e+41
100.0
30
A2g
101
101
101
101
31
Eu
103
103
103
103
32
Eu
103
110
110
103
33
A2g
110
112
112
110
34
Eg
112
112
112
112
6.616e+36
0.0
9.097e+36
0.0
1.571e+37
0.0
35
Eg
112
114
114
112
6.616e+36
0.0
9.097e+36
0.0
1.571e+37
0.0
36
B2g
114
116
116
114
5.829e+40
27.2
8.015e+40
37.4
1.384e+41
64.5
37
B1g
116
120
120
116
1.294e+39
0.6
9.703e+38
0.5
2.264e+39
1.1
38
A2u
121
121
121
121
39
Eu
121
121
121
121
40
Eu
121
127
127
127
41
Eg
127
127
127
127
2.576e+38
0.1
3.542e+38
0.2
6.118e+38
0.3
42
Eg
127
131
131
131
2.576e+38
0.1
3.542e+38
0.2
6.118e+38
0.3
43
A1g
131
139
139
139
4.405e+40
20.5
6.627e+39
3.1
5.068e+40
23.6
44
B1u
139
139
139
139
45
Eu
139
139
139
139
46
Eu
139
140
140
141
47
Eu
141
141
141
141
48
Eu
141
148
148
148
49
Eg
148
148
148
148
50
Eg
148
157
157
160
51
Eu
160
160
160
160
52
Eu
160
164
164
164
53
A1g
164
167
167
167
5.786e+40
27.0
8.848e+39
4.1
6.671e+40
31.1
54
Eg
167
167
167
167
1.682e+39
0.8
2.312e+39
1.1
3.994e+39
1.9
55
Eg
167
171
171
171
1.682e+39
0.8
2.312e+39
1.1
3.994e+39
1.9
56
B2g
171
178
178
178
9.479e+39
4.4
1.303e+40
6.1
2.251e+40
10.5
57
A2g
178
184
184
184
58
B1g
184
188
188
188
4.168e+40
19.4
3.126e+40
14.6
7.295e+40
34.0
59
B1u
188
195
195
195
60
A1g
195
214
214
202
3.624e+40
16.9
2.149e+39
1.0
3.839e+40
17.9
61
A2u
222
222
222
226
62
Eu
227
227
227
227
63
Eu
227
227
227
227
64
B2g
243
243
243
243
7.459e+38
0.3
1.026e+39
0.5
1.771e+39
0.8
65
B2u
248
248
248
248
66
A1u
251
251
251
251
67
Eg
262
262
262
262
5.628e+39
2.6
7.739e+39
3.6
1.337e+40
6.2
68
Eg
262
262
262
262
5.628e+39
2.6
7.739e+39
3.6
1.337e+40
6.2
69
Eg
293
293
293
293
9.758e+39
4.5
1.342e+40
6.3
2.318e+40
10.8
70
Eg
293
293
293
293
9.758e+39
4.5
1.342e+40
6.3
2.318e+40
10.8
71
B1u
305
305
305
305
72
A2u
309
309
309
345
73
Eu
636
636
636
636
74
Eu
636
637
637
636
75
B2g
640
640
640
640
7.779e+37
0.0
1.070e+38
0.0
1.847e+38
0.1
76
A1g
658
658
658
658
1.709e+40
8.0
3.929e+39
1.8
2.102e+40
9.8
77
Eg
756
756
756
756
3.641e+37
0.0
5.007e+37
0.0
8.649e+37
0.0
78
Eg
756
756
756
756
3.641e+37
0.0
5.007e+37
0.0
8.649e+37
0.0
79
A2u
757
757
757
759
80
B1u
759
759
759
764
81
B1g
820
820
820
820
4.624e+39
2.2
3.468e+39
1.6
8.092e+39
3.8
82
Eu
821
821
821
821
83
Eu
821
822
822
821
84
A2g
823
823
823
823
85
Eu
1079
1079
1079
1079
86
Eu
1079
1079
1079
1079
87
A1g
1079
1079
1079
1079
1.007e+41
46.9
3.345e+39
1.6
1.040e+41
48.5
88
B2g
1081
1081
1081
1081
6.479e+37
0.0
8.909e+37
0.0
1.539e+38
0.1
89
A1g
1362
1362
1362
1362
7.311e+40
34.1
5.356e+40
25.0
1.267e+41
59.0
90
Eu
1377
1377
1377
1377
91
Eu
1377
1394
1394
1377
92
B2g
1419
1419
1419
1419
3.512e+39
1.6
4.828e+39
2.3
8.340e+39
3.9
93
Eg
1431
1431
1431
1431
1.760e+40
8.2
2.420e+40
11.3
4.179e+40
19.5
94
Eg
1431
1431
1431
1431
1.760e+40
8.2
2.420e+40
11.3
4.179e+40
19.5
95
B1u
1446
1446
1446
1446
96
A2u
1495
1495
1495
1563
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.