- SASSOLITE - H₃BO₃

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:	14		P2_1
Lattice parameters (Å):	7.0187	7.0350		6.3472
Angles (°):	92.49	101.46		119.76

Symmetry (theoretical):

Space group:	14		P2_1
Lattice parameters (Å):	6.6953	6.7026		5.9485
Angles (°):	91.68	101.48		119.89

Cell contents:

Number of atoms:	28
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

B:	0.6573	0.4299	0.2648
B:	0.3158	0.7595	0.2350
O:	0.4240	0.3027	0.2654
O:	0.7818	0.3212	0.2552
O:	0.7646	0.6635	0.2680
O:	0.5511	0.8869	0.2417
O:	0.2117	0.5271	0.2421
O:	0.1866	0.8646	0.2270
H:	0.3361	0.3924	0.2578
H:	0.6886	0.1430	0.2493
H:	0.9369	0.7466	0.2516
H:	0.6401	0.7977	0.2548
H:	0.0353	0.4410	0.2455
H:	0.2812	0.0430	0.2403
B:	0.3427	0.5701	0.7352
B:	0.6842	0.2405	0.7650
O:	0.5760	0.6973	0.7346
O:	0.2182	0.6788	0.7448
O:	0.2354	0.3365	0.7320
O:	0.4489	0.1131	0.7583
O:	0.7883	0.4729	0.7579
O:	0.8134	0.1354	0.7730
H:	0.6639	0.6076	0.7422
H:	0.3114	0.8570	0.7507
H:	0.0631	0.2534	0.7484
H:	0.3599	0.2023	0.7452
H:	0.9647	0.5590	0.7545
H:	0.7188	0.9570	0.7597

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	Ac	0	0	0	0
2	Ac	0	0	0	0
3	Ac	0	0	0	0
4	Ag	44	44	44	44	1.922e+38 0.1	1.216e+38 0.0	3.138e+38 0.1
5	Ag	55	55	55	55	7.392e+38 0.2	3.639e+38 0.1	1.103e+39 0.3
6	Ag	94	94	94	94	2.847e+38 0.1	7.470e+37 0.0	3.594e+38 0.1
7	Au	111	111	111	111
8	Ag	113	113	113	113	6.513e+37 0.0	6.899e+37 0.0	1.341e+38 0.0
9	Ag	125	125	125	125	9.967e+38 0.3	5.386e+38 0.1	1.535e+39 0.4
10	Ag	134	134	134	134	3.215e+38 0.1	2.319e+38 0.1	5.534e+38 0.2
11	Au	136	136	136	136
12	Au	138	138	138	138
13	Ag	141	141	141	141	2.327e+39 0.6	2.060e+39 0.6	4.387e+39 1.2
14	Au	150	150	150	150
15	Au	159	159	159	159
16	Ag	163	163	163	163	3.081e+39 0.8	5.154e+39 1.4	8.235e+39 2.3
17	Ag	204	204	204	204	1.777e+39 0.5	2.109e+38 0.1	1.988e+39 0.5
18	Au	208	208	208	208
19	Ag	295	295	295	295	1.463e+39 0.4	1.108e+39 0.3	2.571e+39 0.7
20	Ag	299	299	299	299	1.467e+39 0.4	2.026e+39 0.6	3.493e+39 1.0
21	Au	301	301	301	301
22	Au	303	303	303	303
23	Ag	509	509	509	509	7.027e+36 0.0	8.439e+36 0.0	1.547e+37 0.0
24	Au	517	517	517	518
25	Au	551	551	551	551
26	Ag	552	552	552	552	4.394e+39 1.2	5.151e+39 1.4	9.545e+39 2.6
27	Ag	553	553	553	553	4.316e+39 1.2	3.972e+39 1.1	8.288e+39 2.3
28	Au	555	555	555	555
29	Au	601	602	602	602
30	Ag	602	602	603	606	7.865e+38 0.2	3.395e+38 0.1	1.126e+39 0.3
31	Au	607	609	607	608
32	Ag	609	610	609	609	4.132e+38 0.1	1.545e+38 0.0	5.677e+38 0.2
33	Ag	610	611	610	610	7.470e+38 0.2	4.131e+38 0.1	1.160e+39 0.3
34	Au	611	634	636	643
35	Au	645	645	646	646
36	Ag	648	648	648	648	5.152e+38 0.1	8.479e+38 0.2	1.363e+39 0.4
37	Au	890	890	890	891
38	Ag	893	893	893	893	2.978e+40 8.2	5.937e+38 0.2	3.038e+40 8.4
39	Ag	893	893	893	893	6.211e+40 17.1	1.310e+39 0.4	6.342e+40 17.5
40	Au	895	895	895	895
41	Au	908	908	908	910
42	Au	911	911	911	926
43	Ag	926	926	926	929	1.440e+38 0.0	1.940e+38 0.1	3.379e+38 0.1
44	Ag	929	929	929	948	1.307e+39 0.4	8.582e+37 0.0	1.393e+39 0.4
45	Ag	949	949	949	949	1.287e+38 0.0	1.716e+38 0.0	3.003e+38 0.1
46	Au	951	951	951	965
47	Au	966	966	966	988
48	Au	992	992	992	999
49	Au	1000	1000	1000	1002
50	Ag	1002	1002	1002	1019	1.046e+38 0.0	9.047e+37 0.0	1.951e+38 0.1
51	Ag	1019	1019	1019	1026	1.060e+38 0.0	1.209e+38 0.0	2.269e+38 0.1
52	Ag	1026	1026	1026	1033	5.756e+37 0.0	8.157e+37 0.0	1.391e+38 0.0
53	Au	1215	1215	1215	1215
54	Ag	1216	1216	1216	1216	1.669e+37 0.0	2.601e+37 0.0	4.270e+37 0.0
55	Au	1276	1276	1276	1276
56	Ag	1277	1277	1277	1277	2.317e+39 0.6	2.616e+39 0.7	4.933e+39 1.4
57	Au	1280	1280	1280	1280
58	Ag	1280	1280	1280	1280	2.332e+39 0.6	2.427e+39 0.7	4.759e+39 1.3
59	Au	1316	1317	1316	1316
60	Ag	1317	1318	1317	1317	7.820e+37 0.0	5.128e+37 0.0	1.295e+38 0.0
61	Ag	1318	1323	1318	1318	1.787e+38 0.0	9.379e+37 0.0	2.725e+38 0.1
62	Au	1323	1342	1349	1323
63	Au	1402	1402	1402	1402
64	Ag	1408	1408	1408	1408	3.528e+39 1.0	3.728e+39 1.0	7.257e+39 2.0
65	Au	1409	1409	1409	1409
66	Ag	1416	1416	1416	1416	3.594e+39 1.0	4.073e+39 1.1	7.667e+39 2.1
67	Ag	1489	1489	1489	1489	9.359e+37 0.0	7.910e+37 0.0	1.727e+38 0.0
68	Ag	1491	1491	1491	1491	4.330e+37 0.0	3.855e+37 0.0	8.185e+37 0.0
69	Au	1502	1507	1504	1502
70	Au	1511	1546	1550	1511
71	Au	1552	1565	1565	1552
72	Ag	1565	1586	1586	1565	4.781e+38 0.1	1.069e+38 0.0	5.849e+38 0.2
73	Au	2382	2383	2384	2382
74	Ag	2384	2384	2386	2384	3.282e+41 90.5	3.462e+40 9.5	3.628e+41 100.0
75	Ag	2489	2489	2489	2489	7.473e+39 2.1	1.175e+39 0.3	8.648e+39 2.4
76	Au	2502	2505	2510	2502
77	Ag	2510	2510	2516	2510	4.247e+39 1.2	7.856e+38 0.2	5.032e+39 1.4
78	Au	2518	2675	2672	2518
79	Au	2675	2683	2683	2675
80	Ag	2683	2685	2687	2683	3.969e+40 10.9	4.146e+40 11.4	8.115e+40 22.4
81	Au	2687	2702	2702	2687
82	Ag	2702	2887	2878	2702	4.057e+40 11.2	4.576e+40 12.6	8.633e+40 23.8
83	Ag	2894	2894	2894	2894	1.062e+39 0.3	1.245e+39 0.3	2.307e+39 0.6
84	Au	2950	2950	2951	2951

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥