- SODIUM SULFATE OCTAHYDRATE - Na₂SO₄8H₂O

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 249782

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:	2		P-1
Lattice parameters (Å):	7.8865	8.0960		8.2521
Angles (°):	85.73	86.239		88.59

Symmetry (theoretical):

Space group:	2		P-1
Lattice parameters (Å):	7.9199	8.0890		8.2364
Angles (°):	85.59	85.39		88.06

Cell contents:

Number of atoms:	62
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.0000	0.0000	1.0000
O:	0.3067	0.9830	0.0174
O:	0.9908	0.2905	0.0066
O:	0.0157	0.9803	0.3035
O:	0.3090	0.1088	0.6989
O:	0.3970	0.1836	0.2866
O:	0.7429	0.2099	0.5445
O:	0.3682	0.4560	0.3928
O:	0.2731	0.6778	0.7665
O:	0.5317	0.3116	0.9126
O:	0.0581	0.4064	0.6909
S:	0.2916	0.3365	0.2964
O:	0.1180	0.2990	0.3688
O:	0.2776	0.4122	0.1261
Na:	0.5000	0.0000	0.5000
Na:	0.3610	0.4031	0.6842
H:	0.3262	0.0682	0.8139
H:	0.3710	0.7436	0.7845
H:	0.4411	0.3402	0.9974
H:	0.0401	0.0925	0.3331
H:	0.1829	0.6905	0.8580
H:	0.1012	0.9063	0.3585
H:	0.1900	0.0779	0.6847
H:	0.6123	0.4040	0.9043
H:	0.3344	0.0515	0.1045
H:	0.0889	0.3393	0.0507
H:	0.3677	0.8745	0.0420
H:	0.9979	0.3318	0.8887
H:	0.0025	0.5163	0.6671
H:	0.7573	0.2442	0.4246
H:	0.0575	0.3472	0.5908
H:	0.7127	0.3150	0.5934
O:	0.6933	0.0170	0.9826
O:	0.0092	0.7095	0.9934
O:	0.9843	0.0197	0.6965
O:	0.6910	0.8912	0.3011
O:	0.6030	0.8164	0.7134
O:	0.2571	0.7901	0.4555
O:	0.6318	0.5440	0.6072
O:	0.7269	0.3222	0.2335
O:	0.4683	0.6884	0.0874
O:	0.9419	0.5936	0.3091
S:	0.7084	0.6635	0.7036
O:	0.8820	0.7010	0.6312
O:	0.7224	0.5878	0.8739
Na:	0.6390	0.5969	0.3158
H:	0.6738	0.9318	0.1861
H:	0.6290	0.2564	0.2155
H:	0.5589	0.6598	0.0026
H:	0.9599	0.9075	0.6669
H:	0.8171	0.3095	0.1420
H:	0.8988	0.0937	0.6415
H:	0.8100	0.9221	0.3153
H:	0.3877	0.5960	0.0957
H:	0.6656	0.9485	0.8955
H:	0.9111	0.6607	0.9493
H:	0.6323	0.1255	0.9580
H:	0.0021	0.6682	0.1113
H:	0.9975	0.4837	0.3329
H:	0.2427	0.7558	0.5754
H:	0.9425	0.6528	0.4092
H:	0.2873	0.6850	0.4066

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	53	61	56	54
5	Au	77	78	78	78
6	Ag	78	78	78	78	2.757e+38 0.3	1.611e+38 0.2	4.367e+38 0.4
7	Ag	84	84	84	84	2.896e+38 0.3	2.150e+38 0.2	5.046e+38 0.5
8	Au	88	89	88	89
9	Ag	90	90	90	90	8.423e+38 0.8	9.107e+38 0.9	1.753e+39 1.7
10	Ag	92	92	92	92	3.555e+38 0.4	3.981e+38 0.4	7.536e+38 0.7
11	Au	95	95	95	95
12	Ag	95	95	95	95	1.098e+39 1.1	9.119e+38 0.9	2.010e+39 2.0
13	Au	97	97	97	98
14	Ag	98	98	98	98	1.551e+38 0.2	1.426e+38 0.1	2.977e+38 0.3
15	Au	102	103	103	102
16	Au	110	111	110	110
17	Ag	111	111	111	111	4.363e+38 0.4	4.391e+38 0.4	8.754e+38 0.9
18	Ag	115	115	115	115	3.294e+38 0.3	2.389e+38 0.2	5.683e+38 0.6
19	Au	115	115	115	116
20	Au	119	122	119	120
21	Ag	122	123	122	122	4.772e+38 0.5	3.971e+38 0.4	8.743e+38 0.9
22	Au	123	124	124	124
23	Ag	128	128	128	128	8.347e+38 0.8	7.946e+38 0.8	1.629e+39 1.6
24	Au	128	128	130	129
25	Au	132	133	133	133
26	Ag	133	134	134	133	1.001e+39 1.0	8.722e+38 0.9	1.874e+39 1.8
27	Ag	135	135	135	135	9.799e+38 1.0	1.240e+39 1.2	2.220e+39 2.2
28	Au	137	137	137	137
29	Au	138	139	142	138
30	Ag	142	142	142	142	1.069e+39 1.1	6.711e+38 0.7	1.740e+39 1.7
31	Ag	144	144	144	144	6.479e+38 0.6	6.616e+38 0.7	1.310e+39 1.3
32	Au	149	149	149	149
33	Ag	149	149	149	149	3.107e+38 0.3	2.378e+38 0.2	5.485e+38 0.5
34	Au	150	151	151	151
35	Ag	153	153	153	153	1.086e+39 1.1	1.213e+39 1.2	2.300e+39 2.3
36	Au	156	157	156	156
37	Ag	162	162	162	162	2.537e+38 0.3	1.475e+38 0.1	4.011e+38 0.4
38	Au	165	165	165	166
39	Au	166	167	169	169
40	Ag	169	169	169	170	7.382e+38 0.7	5.447e+38 0.5	1.283e+39 1.3
41	Au	171	171	172	173
42	Ag	173	173	173	174	5.427e+38 0.5	5.524e+38 0.5	1.095e+39 1.1
43	Au	178	178	180	178
44	Au	181	184	183	183
45	Ag	184	184	184	184	6.982e+38 0.7	8.621e+38 0.9	1.560e+39 1.5
46	Au	185	186	186	186
47	Ag	186	189	191	188	2.209e+38 0.2	8.438e+37 0.1	3.053e+38 0.3
48	Ag	194	194	194	194	2.155e+38 0.2	3.453e+38 0.3	5.608e+38 0.6
49	Ag	197	197	197	197	6.058e+38 0.6	2.830e+38 0.3	8.888e+38 0.9
50	Au	199	199	201	201
51	Au	202	206	203	204
52	Ag	206	210	206	206	7.259e+38 0.7	5.891e+38 0.6	1.315e+39 1.3
53	Ag	211	211	211	211	7.327e+38 0.7	7.689e+38 0.8	1.502e+39 1.5
54	Au	213	215	213	213
55	Ag	216	216	216	216	1.668e+38 0.2	9.909e+37 0.1	2.659e+38 0.3
56	Au	217	217	218	223
57	Au	227	228	228	228
58	Ag	228	228	230	228	4.581e+38 0.5	4.876e+38 0.5	9.457e+38 0.9
59	Au	231	233	231	234
60	Au	237	242	242	242
61	Ag	242	246	244	242	5.881e+38 0.6	5.881e+38 0.6	1.176e+39 1.2
62	Ag	255	255	255	255	4.342e+38 0.4	3.061e+38 0.3	7.404e+38 0.7
63	Au	256	257	259	257
64	Au	260	260	261	261
65	Ag	285	285	285	285	1.308e+39 1.3	7.069e+38 0.7	2.015e+39 2.0
66	Au	290	290	291	290
67	Ag	298	298	298	298	3.280e+38 0.3	2.959e+38 0.3	6.239e+38 0.6
68	Au	304	305	304	304
69	Au	315	315	315	315
70	Ag	321	321	321	321	2.476e+38 0.2	2.053e+38 0.2	4.528e+38 0.4
71	Au	333	334	333	333
72	Ag	334	334	334	334	6.242e+38 0.6	5.276e+38 0.5	1.152e+39 1.1
73	Ag	438	438	438	438	4.303e+39 4.2	4.985e+39 4.9	9.287e+39 9.2
74	Au	438	439	438	438
75	Ag	443	443	443	443	4.510e+39 4.4	5.634e+39 5.6	1.014e+40 10.0
76	Au	445	445	445	446
77	Ag	533	533	533	533	1.122e+39 1.1	1.063e+39 1.0	2.184e+39 2.2
78	Au	549	550	549	549
79	Ag	553	553	553	553	5.362e+38 0.5	1.594e+38 0.2	6.956e+38 0.7
80	Au	557	558	558	564
81	Ag	565	565	565	565	2.106e+39 2.1	2.555e+39 2.5	4.661e+39 4.6
82	Au	570	571	570	571
83	Ag	572	572	572	572	2.164e+39 2.1	2.448e+39 2.4	4.612e+39 4.6
84	Au	572	580	572	577
85	Au	580	583	583	582
86	Ag	583	585	585	583	2.879e+39 2.8	2.560e+39 2.5	5.439e+39 5.4
87	Ag	585	589	585	585	5.403e+38 0.5	5.647e+38 0.6	1.105e+39 1.1
88	Au	591	593	593	601
89	Ag	601	601	601	607	1.559e+39 1.5	1.267e+39 1.3	2.826e+39 2.8
90	Au	615	617	615	616
91	Ag	617	620	617	617	2.670e+38 0.3	2.330e+38 0.2	5.001e+38 0.5
92	Au	630	631	631	630
93	Ag	631	633	634	631	3.505e+38 0.3	2.360e+38 0.2	5.865e+38 0.6
94	Ag	634	634	636	634	4.379e+38 0.4	5.204e+38 0.5	9.583e+38 0.9
95	Au	640	645	646	640
96	Ag	654	654	654	654	6.946e+38 0.7	4.693e+38 0.5	1.164e+39 1.1
97	Au	657	658	658	658
98	Au	659	666	662	660
99	Ag	666	666	666	666	1.623e+39 1.6	1.286e+39 1.3	2.909e+39 2.9
100	Au	670	674	674	674
101	Ag	674	678	674	674	7.700e+38 0.8	5.184e+38 0.5	1.288e+39 1.3
102	Au	686	688	687	686
103	Ag	716	716	716	716	4.767e+38 0.5	1.595e+38 0.2	6.362e+38 0.6
104	Au	718	726	720	719
105	Ag	726	727	726	726	1.257e+39 1.2	8.220e+38 0.8	2.079e+39 2.1
106	Au	727	736	728	728
107	Ag	738	738	738	738	4.114e+37 0.0	4.685e+37 0.0	8.799e+37 0.1
108	Au	746	747	747	747
109	Au	750	753	755	755
110	Ag	764	764	764	764	5.403e+38 0.5	6.247e+38 0.6	1.165e+39 1.1
111	Au	771	772	772	772
112	Au	786	790	792	786
113	Ag	792	792	794	792	1.856e+38 0.2	2.887e+38 0.3	4.742e+38 0.5
114	Ag	799	799	799	799	3.483e+39 3.4	1.125e+38 0.1	3.596e+39 3.5
115	Ag	824	824	824	824	4.606e+38 0.5	2.081e+38 0.2	6.686e+38 0.7
116	Au	849	849	849	849
117	Au	865	868	865	866
118	Ag	871	871	871	871	1.221e+39 1.2	3.265e+38 0.3	1.548e+39 1.5
119	Au	889	890	893	890
120	Ag	895	895	895	895	8.745e+38 0.9	5.328e+38 0.5	1.407e+39 1.4
121	Au	899	899	899	904
122	Ag	904	904	904	906	4.214e+39 4.2	3.703e+38 0.4	4.584e+39 4.5
123	Au	917	919	926	917
124	Ag	926	926	926	926	2.464e+38 0.2	1.893e+38 0.2	4.357e+38 0.4
125	Ag	945	945	945	945	4.660e+40 46.0	2.683e+38 0.3	4.687e+40 46.2
126	Au	947	948	948	949
127	Au	963	963	963	963
128	Ag	966	966	966	966	4.552e+39 4.5	6.643e+38 0.7	5.217e+39 5.1
129	Au	983	987	986	983
130	Ag	987	987	987	987	2.517e+39 2.5	2.204e+38 0.2	2.737e+39 2.7
131	Au	1016	1017	1017	1016
132	Ag	1017	1026	1017	1017	3.842e+38 0.4	2.465e+38 0.2	6.306e+38 0.6
133	Au	1037	1039	1038	1065
134	Ag	1069	1069	1069	1069	1.542e+39 1.5	1.438e+39 1.4	2.980e+39 2.9
135	Au	1093	1114	1094	1096
136	Ag	1118	1118	1118	1118	3.734e+39 3.7	4.287e+39 4.2	8.021e+39 7.9
137	Au	1130	1133	1145	1135
138	Ag	1145	1145	1156	1145	1.577e+39 1.6	1.298e+39 1.3	2.875e+39 2.8
139	Au	1542	1543	1544	1543
140	Ag	1553	1553	1553	1553	6.097e+38 0.6	5.000e+38 0.5	1.110e+39 1.1
141	Au	1566	1566	1567	1567
142	Au	1568	1568	1570	1570
143	Ag	1601	1601	1601	1601	1.390e+38 0.1	1.627e+38 0.2	3.016e+38 0.3
144	Au	1606	1606	1607	1606
145	Ag	1609	1609	1609	1609	3.067e+38 0.3	4.617e+38 0.5	7.683e+38 0.8
146	Ag	1620	1620	1620	1620	4.016e+37 0.0	4.134e+37 0.0	8.150e+37 0.1
147	Au	1623	1623	1624	1623
148	Ag	1637	1637	1637	1637	2.641e+38 0.3	2.372e+38 0.2	5.013e+38 0.5
149	Au	1638	1638	1640	1641
150	Ag	1641	1641	1641	1642	3.286e+38 0.3	4.021e+38 0.4	7.307e+38 0.7
151	Au	1643	1646	1643	1644
152	Ag	1660	1660	1660	1660	3.820e+38 0.4	3.391e+38 0.3	7.211e+38 0.7
153	Ag	1666	1666	1666	1666	3.661e+38 0.4	2.565e+38 0.3	6.226e+38 0.6
154	Au	1675	1676	1676	1676
155	Au	2959	2959	2960	2962
156	Ag	2962	2962	2962	2997	9.452e+40 93.2	6.844e+39 6.8	1.014e+41 100.0
157	Au	3024	3029	3029	3026
158	Ag	3029	3033	3040	3029	9.197e+39 9.1	7.740e+39 7.6	1.694e+40 16.7
159	Ag	3047	3047	3047	3047	6.293e+40 62.1	7.184e+39 7.1	7.011e+40 69.2
160	Au	3051	3075	3055	3051
161	Au	3094	3095	3095	3095
162	Ag	3095	3096	3097	3095	1.411e+40 13.9	3.141e+39 3.1	1.725e+40 17.0
163	Au	3126	3134	3131	3133
164	Ag	3139	3139	3139	3139	2.445e+40 24.1	9.519e+39 9.4	3.397e+40 33.5
165	Au	3151	3154	3154	3153
166	Ag	3154	3154	3161	3154	5.889e+39 5.8	6.728e+39 6.6	1.262e+40 12.4
167	Ag	3168	3168	3168	3168	1.145e+40 11.3	1.514e+40 14.9	2.659e+40 26.2
168	Au	3187	3187	3188	3197
169	Ag	3197	3197	3197	3202	1.266e+40 12.5	7.036e+39 6.9	1.970e+40 19.4
170	Au	3211	3214	3211	3213
171	Au	3230	3235	3231	3234
172	Ag	3235	3244	3235	3235	1.287e+40 12.7	1.804e+40 17.8	3.091e+40 30.5
173	Ag	3244	3250	3244	3244	1.169e+40 11.5	2.993e+39 3.0	1.468e+40 14.5
174	Au	3252	3257	3265	3252
175	Ag	3295	3295	3295	3295	1.715e+40 16.9	4.334e+39 4.3	2.148e+40 21.2
176	Au	3310	3311	3310	3330
177	Au	3347	3348	3352	3349
178	Ag	3352	3352	3358	3352	1.658e+40 16.4	7.559e+39 7.5	2.413e+40 23.8
179	Ag	3387	3387	3387	3387	2.576e+40 25.4	5.014e+39 4.9	3.077e+40 30.4
180	Au	3405	3406	3406	3408
181	Au	3414	3417	3421	3418
182	Ag	3421	3421	3425	3421	1.232e+40 12.2	7.765e+39 7.7	2.009e+40 19.8
183	Ag	3429	3429	3429	3429	1.219e+40 12.0	8.531e+39 8.4	2.072e+40 20.4
184	Au	3438	3445	3444	3444
185	Ag	3445	3445	3445	3445	6.769e+40 66.8	6.021e+39 5.9	7.371e+40 72.7
186	Au	3451	3453	3454	3452

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥