- SODIUM SULFIDE PENTAHYDRATE - Na₂S(H₂O)₅

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 ICSD database; code 201545

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:	63		Cmcm
Lattice parameters (Å):	6.4760	12.5360		8.6860
Angles (°):	90.0	90.0		90.0

Symmetry (theoretical):

Space group:	63		Cmcm
Lattice parameters (Å):	6.8271	6.8271		8.3549
Angles (°):	90	90		54.00

Cell contents:

Number of atoms:	36
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	1.0000	1.0000	1.0000
Na:	0.5498	0.5498	0.7500
O:	0.0911	0.0911	0.2500
O:	0.3817	0.8637	0.5728
H:	0.2676	0.0094	0.2500
H:	0.3681	0.0042	0.6216
H:	0.4789	0.8198	0.4734
S:	0.3120	0.3120	0.7500
Na:	1.0000	1.0000	0.5000
Na:	0.4502	0.4502	0.2500
O:	0.9089	0.9089	0.7500
O:	0.6183	0.1363	0.0728
H:	0.7324	0.9906	0.7500
H:	0.6319	0.9958	0.1216
H:	0.5211	0.1802	0.9734
S:	0.6880	0.6880	0.2500
O:	0.8637	0.3817	0.9272
H:	0.0094	0.2676	0.2500
H:	0.0042	0.3681	0.8784
H:	0.8198	0.4789	0.0266
O:	0.1363	0.6183	0.4272
H:	0.9906	0.7324	0.7500
H:	0.9958	0.6319	0.3784
H:	0.1802	0.5211	0.5266
O:	0.6183	0.1363	0.4272
H:	0.6319	0.9958	0.3784
H:	0.5211	0.1802	0.5266
O:	0.3817	0.8637	0.9272
H:	0.3681	0.0042	0.8784
H:	0.4789	0.8198	0.0266
O:	0.1363	0.6183	0.0728
H:	0.9958	0.6319	0.1216
H:	0.1802	0.5211	0.9734
O:	0.8637	0.3817	0.5728
H:	0.0042	0.3681	0.6216
H:	0.8198	0.4789	0.4734

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	Au	96	96	96	96
5	B1g	100	100	100	100	6.956e+38 0.1	9.564e+38 0.2	1.652e+39 0.3
6	B2u	108	108	108	108
7	B1u	108	108	108	108
8	B3u	109	113	109	109
9	Ag	113	113	113	113	4.288e+37 0.0	8.352e+36 0.0	5.123e+37 0.0
10	B3g	114	114	114	114	8.662e+38 0.2	1.191e+39 0.2	2.057e+39 0.4
11	B1g	117	117	117	117	6.615e+38 0.1	9.096e+38 0.2	1.571e+39 0.3
12	B3u	127	130	127	127
13	B1u	130	137	130	135
14	B3u	145	148	145	145
15	B2g	150	150	150	150	4.479e+38 0.1	6.158e+38 0.1	1.064e+39 0.2
16	Ag	153	153	153	153	2.462e+39 0.5	1.647e+39 0.3	4.109e+39 0.9
17	B2u	155	155	158	155
18	B1u	160	160	160	164
19	Au	164	164	164	164
20	B1g	166	166	166	166	3.428e+39 0.7	4.713e+39 1.0	8.141e+39 1.7
21	Ag	167	167	167	167	4.856e+38 0.1	2.352e+38 0.0	7.208e+38 0.1
22	B3g	189	189	189	189	8.291e+38 0.2	1.140e+39 0.2	1.969e+39 0.4
23	Au	197	197	197	197
24	B2u	198	198	202	198
25	B3g	202	202	204	202	5.336e+39 1.1	7.337e+39 1.5	1.267e+40 2.6
26	B2g	204	204	205	204	2.266e+38 0.0	3.115e+38 0.1	5.381e+38 0.1
27	B1g	205	205	217	205	5.513e+39 1.1	7.580e+39 1.6	1.309e+40 2.7
28	B2u	220	220	222	220
29	B2g	222	222	225	222	4.786e+39 1.0	6.581e+39 1.4	1.137e+40 2.4
30	B3g	225	225	226	225	2.363e+39 0.5	3.249e+39 0.7	5.613e+39 1.2
31	B1g	226	226	232	226	6.341e+37 0.0	8.719e+37 0.0	1.506e+38 0.0
32	B3u	238	243	238	238
33	B1u	243	243	243	245
34	Ag	256	256	256	256	1.020e+40 2.1	3.418e+38 0.1	1.055e+40 2.2
35	B2u	256	256	260	256
36	B1u	260	260	263	263
37	Ag	263	263	263	272	1.155e+40 2.4	4.041e+39 0.8	1.559e+40 3.2
38	B3g	272	272	272	279	3.620e+36 0.0	4.978e+36 0.0	8.598e+36 0.0
39	B3u	281	284	281	281
40	B1u	285	285	285	288
41	Ag	291	291	291	291	4.054e+39 0.8	4.228e+37 0.0	4.097e+39 0.9
42	B1g	292	292	292	292
43	Au	295	295	295	295
44	B3u	299	301	299	299
45	B2u	301	307	302	301
46	B3g	307	317	307	307	1.843e+38 0.0	2.534e+38 0.1	4.378e+38 0.1
47	B1u	322	322	322	326
48	B2u	330	330	342	330
49	B1g	472	472	472	472	3.798e+39 0.8	5.223e+39 1.1	9.021e+39 1.9
50	B2g	480	480	480	480	9.784e+36 0.0	1.345e+37 0.0	2.324e+37 0.0
51	B3u	486	498	486	486
52	Au	498	506	498	498
53	B1u	524	524	524	531
54	B2g	531	531	531	534	1.019e+39 0.2	1.401e+39 0.3	2.420e+39 0.5
55	B3g	534	534	534	553	7.621e+37 0.0	1.048e+38 0.0	1.810e+38 0.0
56	B1g	553	553	553	557	1.935e+39 0.4	2.661e+39 0.6	4.597e+39 1.0
57	B2g	557	557	557	566	2.078e+38 0.0	2.857e+38 0.1	4.936e+38 0.1
58	Au	567	567	567	567
59	B3u	606	623	606	606
60	B1g	623	627	623	623	1.831e+40 3.8	2.518e+40 5.2	4.349e+40 9.0
61	Au	627	629	627	627
62	B3g	629	642	629	629	4.397e+39 0.9	6.045e+39 1.3	1.044e+40 2.2
63	B1u	659	659	659	666
64	B3u	666	669	666	669
65	Ag	669	695	669	686	3.115e+39 0.6	6.521e+37 0.0	3.180e+39 0.7
66	B3g	705	705	705	705	7.190e+39 1.5	9.887e+39 2.1	1.708e+40 3.6
67	B1g	708	708	708	708	8.972e+39 1.9	1.234e+40 2.6	2.131e+40 4.4
68	B3u	719	721	719	719
69	Ag	728	728	728	728	2.277e+39 0.5	1.668e+39 0.3	3.944e+39 0.8
70	B1u	734	734	734	740
71	B2u	745	745	748	745
72	B2g	764	764	764	764	2.709e+40 5.6	3.724e+40 7.7	6.433e+40 13.4
73	Au	768	768	768	768
74	B3g	797	797	797	797	6.792e+38 0.1	9.339e+38 0.2	1.613e+39 0.3
75	B2u	804	804	804	804
76	B1u	825	825	825	825
77	B2u	864	864	866	864
78	Ag	870	870	870	870	2.005e+40 4.2	1.441e+40 3.0	3.446e+40 7.2
79	Au	1470	1470	1470	1470
80	Ag	1499	1499	1499	1499	3.656e+39 0.8	1.213e+39 0.3	4.869e+39 1.0
81	B2u	1502	1502	1502	1502
82	B1u	1502	1502	1502	1502
83	B3u	1502	1502	1502	1502
84	B2u	1525	1525	1526	1525
85	B2g	1561	1561	1561	1561	1.600e+40 3.3	2.200e+40 4.6	3.799e+40 7.9
86	B1g	1575	1575	1575	1575	5.267e+38 0.1	7.242e+38 0.2	1.251e+39 0.3
87	B3g	1583	1583	1583	1583	5.739e+39 1.2	7.891e+39 1.6	1.363e+40 2.8
88	Ag	1611	1611	1611	1611	2.727e+40 5.7	7.760e+39 1.6	3.503e+40 7.3
89	Au	3108	3108	3108	3108
90	B2g	3114	3114	3114	3114	7.801e+40 16.2	1.073e+41 22.3	1.853e+41 38.5
91	B3u	3128	3129	3128	3128
92	B1u	3129	3135	3129	3135
93	B1g	3135	3136	3135	3138	6.409e+40 13.3	8.812e+40 18.3	1.522e+41 31.6
94	Ag	3150	3150	3150	3150	4.048e+40 8.4	2.929e+40 6.1	6.977e+40 14.5
95	B3u	3151	3151	3151	3151
96	B3g	3151	3158	3151	3151	9.421e+40 19.6	1.295e+41 26.9	2.237e+41 46.5
97	B1g	3158	3159	3158	3158	1.985e+40 4.1	2.729e+40 5.7	4.713e+40 9.8
98	B1u	3159	3163	3159	3163
99	B2u	3163	3164	3163	3164	1.614e+40 3.4	2.219e+40 4.6	3.834e+40 8.0
100	B2g	3164	3183	3183	3183	1.672e+41 34.8	2.299e+41 47.8	3.971e+41 82.6
101	Au	3183	3187	3187	3187
102	B3g	3187	3207	3204	3228	2.628e+39 0.5	3.613e+39 0.8	6.241e+39 1.3
103	Ag	3228	3228	3228	3270	2.131e+41 44.3	9.711e+40 20.2	3.102e+41 64.5
104	B2u	3270	3270	3286	3301
105	Ag	3325	3325	3325	3325	4.436e+41 92.2	3.736e+40 7.8	4.810e+41 100.0
106	B1g	3336	3336	3336	3336
107	B3u	3336	3378	3336	3336	3.218e+40 6.7	4.425e+40 9.2	7.644e+40 15.9
108	B2u	3378	3399	3381	3378

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥