- ANGLESITE - PbSO₄

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):	6.9590	8.4820		5.3980
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	62		Pbnm
Lattice parameters (Å):	6.8437	8.2857		5.3189
Angles (°):	90	90		90

Cell contents:

Number of atoms:	24
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Pb:	0.1653	0.1879	0.2500
S:	0.1826	0.4351	0.7500
O:	0.0901	0.5936	0.7500
O:	0.0401	0.3017	0.7500
O:	0.3088	0.4188	0.9765
Pb:	0.6653	0.3121	0.7500
S:	0.6826	0.0649	0.2500
O:	0.5901	0.9064	0.2500
O:	0.5401	0.1983	0.2500
O:	0.8088	0.0812	0.0235
Pb:	0.8347	0.8121	0.7500
S:	0.8174	0.5649	0.2500
O:	0.9099	0.4064	0.2500
O:	0.9599	0.6983	0.2500
O:	0.6912	0.5812	0.4765
Pb:	0.3347	0.6879	0.2500
S:	0.3174	0.9351	0.7500
O:	0.4099	0.0936	0.7500
O:	0.4599	0.8017	0.7500
O:	0.1912	0.9188	0.5235
O:	0.6912	0.5812	0.0235
O:	0.1912	0.9188	0.9765
O:	0.3088	0.4188	0.5235
O:	0.8088	0.0812	0.4765

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:

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	B2g	-31	-31	-31	-31
2	ac	0	0	0	0
3	ac	0	0	0	0
4	ac	0	0	0	0
5	B1u	3	3	3	31
6	B3g	31	31	31	35	1.983e+39 0.4	2.726e+39 0.5	4.709e+39 0.9
7	Au	35	35	35	40
8	A1g	40	40	40	47	2.653e+40 5.3	1.097e+40 2.2	3.750e+40 7.5
9	B2u	47	47	52	53
10	A1g	53	53	53	61	6.866e+39 1.4	9.384e+37 0.0	6.960e+39 1.4
11	B1g	61	61	61	62	3.754e+39 0.8	5.161e+39 1.0	8.915e+39 1.8
12	Au	62	62	62	69
13	B3u	71	76	71	71
14	B3u	85	87	85	85
15	B2u	87	88	88	87
16	B2g	88	98	98	88	1.535e+40 3.1	2.111e+40 4.2	3.647e+40 7.3
17	A1g	98	100	100	98	7.528e+39 1.5	5.142e+39 1.0	1.267e+40 2.5
18	B3g	100	117	113	100	3.422e+36 0.0	4.705e+36 0.0	8.127e+36 0.0
19	B1u	117	119	117	119
20	B1g	119	119	119	119
21	B2u	119	125	125	125
22	B1g	125	126	137	137	6.148e+39 1.2	8.454e+39 1.7	1.460e+40 2.9
23	A1g	137	137	138	138	2.913e+40 5.8	2.283e+39 0.5	3.141e+40 6.3
24	B3u	138	140	140	140
25	Au	140	140	140	140
26	B2g	140	140	140	140	3.650e+39 0.7	5.019e+39 1.0	8.669e+39 1.7
27	B2u	140	144	144	144
28	B3g	144	145	145	145	3.104e+38 0.1	4.267e+38 0.1	7.371e+38 0.1
29	B1g	145	154	154	154	2.700e+37 0.0	3.712e+37 0.0	6.412e+37 0.0
30	Au	154	160	160	160
31	B2g	160	164	164	164	2.743e+39 0.6	3.772e+39 0.8	6.515e+39 1.3
32	A1g	164	179	179	179	9.250e+39 1.9	4.216e+39 0.8	1.347e+40 2.7
33	B3g	179	192	192	189
34	B1g	192	196	196	192	5.980e+39 1.2	8.223e+39 1.6	1.420e+40 2.8
35	B1u	196	200	218	202
36	B3u	220	224	220	220
37	B1g	420	420	420	420	9.178e+39 1.8	1.262e+40 2.5	2.180e+40 4.4
38	A1g	421	421	421	421	3.754e+40 7.5	2.789e+40 5.6	6.543e+40 13.1
39	B2g	421	421	421	421	1.245e+39 0.2	1.711e+39 0.3	2.956e+39 0.6
40	B3u	421	421	421	421
41	Au	433	433	433	433
42	B3g	434	434	434	434	4.299e+40 8.6	5.911e+40 11.9	1.021e+41 20.5
43	B1u	441	441	441	441
44	B2u	449	449	449	449
45	B1u	564	564	564	564
46	Au	564	564	564	573
47	B3u	573	577	573	577
48	B2u	577	581	577	581
49	B1g	581	581	581	581	3.373e+36 0.0	4.638e+36 0.0	8.010e+36 0.0
50	B1g	581	582	581	582	1.171e+40 2.3	5.724e+39 1.1	1.744e+40 3.5
51	B2g	582	587	582	585	2.120e+39 0.4	2.915e+39 0.6	5.034e+39 1.0
52	B1g	591	591	591	591	9.634e+38 0.2	1.325e+39 0.3	2.288e+39 0.5
53	A1g	599	599	599	599	1.161e+39 0.2	8.561e+38 0.2	2.017e+39 0.4
54	B2u	602	602	623	602
55	B1g	623	623	623	623	4.952e+39 1.0	6.810e+39 1.4	1.176e+40 2.4
56	B3u	625	625	625	625
57	B2u	958	958	959	958
58	B3u	959	961	959	959
59	B1g	962	962	962	962	2.220e+38 0.0	3.053e+38 0.1	5.273e+38 0.1
60	A1g	969	969	969	969	4.980e+41 99.9	5.743e+38 0.1	4.985e+41 100.0
61	B1u	1012	1012	1012	1019
62	Au	1019	1019	1019	1020
63	B3g	1020	1020	1020	1044	3.109e+39 0.6	4.275e+39 0.9	7.384e+39 1.5
64	B2g	1044	1044	1044	1049	2.179e+38 0.0	2.996e+38 0.1	5.175e+38 0.1
65	B3u	1049	1058	1049	1058
66	A1g	1058	1073	1058	1073	2.263e+40 4.5	1.332e+40 2.7	3.595e+40 7.2
67	B2u	1073	1083	1076	1083
68	B1g	1083	1128	1083	1117	1.622e+39 0.3	2.230e+39 0.4	3.853e+39 0.8
69	A1g	1128	1137	1128	1128	1.652e+40 3.3	9.708e+39 1.9	2.623e+40 5.3
70	B2u	1141	1141	1152	1141
71	B1g	1152	1152	1203	1152	5.104e+40 10.2	7.018e+40 14.1	1.212e+41 24.3
72	B3u	1203	1205	1217	1203

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥