- NaH3O(HSO4)2 - NaH₃O(HSO₄)₂

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 78762

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		P12_1/c1
Lattice parameters (Å):	6.9740	13.0860		8.0800
Angles (°):	90.0	105.90		90.0

Symmetry (theoretical):

Space group:	14		P12_1/c1
Lattice parameters (Å):	7.1786	12.9599		8.0725
Angles (°):	90	109.21		90

Cell contents:

Number of atoms:	68
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.8925	0.5442	0.2187
S:	0.3990	0.5119	0.2380
S:	0.9651	0.1989	0.8914
O:	0.2575	0.4840	0.0732
O:	0.4952	0.4193	0.3394
O:	0.5508	0.5842	0.2284
O:	0.2793	0.5630	0.3439
O:	0.8781	0.1544	0.7157
O:	0.0534	0.1202	0.0189
O:	0.1058	0.2820	0.8932
O:	0.7905	0.2484	0.9321
O:	0.4287	0.2611	0.1365
H:	0.3635	0.9270	0.9750
H:	0.8309	0.2866	0.0540
H:	0.5616	0.8094	0.8028
H:	0.4619	0.3203	0.2244
H:	0.2927	0.2714	0.0391
Na:	0.1075	0.0442	0.2813
S:	0.6010	0.0119	0.2620
S:	0.0349	0.6989	0.6086
O:	0.7425	0.9840	0.4268
O:	0.5048	0.9193	0.1606
O:	0.4492	0.0842	0.2716
O:	0.7207	0.0630	0.1561
O:	0.1219	0.6544	0.7843
O:	0.9466	0.6202	0.4811
O:	0.8942	0.7820	0.6068
O:	0.2095	0.7484	0.5679
O:	0.5713	0.7611	0.3635
H:	0.6365	0.4270	0.5250
H:	0.1691	0.7866	0.4460
H:	0.4384	0.3094	0.6972
H:	0.5381	0.8203	0.2756
H:	0.7073	0.7714	0.4609
Na:	0.1075	0.4558	0.7813
S:	0.6010	0.4881	0.7620
S:	0.0349	0.8011	0.1086
O:	0.7425	0.5160	0.9268
O:	0.5048	0.5807	0.6606
O:	0.4492	0.4158	0.7716
O:	0.7207	0.4370	0.6561
O:	0.1219	0.8456	0.2843
O:	0.9466	0.8798	0.9811
O:	0.8942	0.7180	0.1068
O:	0.2095	0.7516	0.0679
O:	0.5713	0.7389	0.8635
H:	0.6365	0.0730	0.0250
H:	0.1691	0.7134	0.9460
H:	0.4384	0.1906	0.1972
H:	0.5381	0.6797	0.7756
H:	0.7073	0.7286	0.9609
Na:	0.8925	0.9558	0.7187
S:	0.3990	0.9881	0.7380
S:	0.9651	0.3011	0.3914
O:	0.2575	0.0160	0.5732
O:	0.4952	0.0807	0.8394
O:	0.5508	0.9158	0.7284
O:	0.2793	0.9370	0.8439
O:	0.8781	0.3456	0.2157
O:	0.0534	0.3798	0.5189
O:	0.1058	0.2180	0.3932
O:	0.7905	0.2516	0.4321
O:	0.4287	0.2389	0.6365
H:	0.3635	0.5730	0.4750
H:	0.8309	0.2134	0.5540
H:	0.5616	0.6906	0.3028
H:	0.4619	0.1797	0.7244
H:	0.2927	0.2286	0.5391

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	0	0	0	0
2	0	0	0	0
3	0	0	0	0
4	43	43	43	43
5	43	43	43	43	4.479e+37 0.1	4.826e+37 0.1	9.305e+37 0.1
6	48	48	48	48	6.121e+38 0.9	9.650e+38 1.4	1.577e+39 2.4
7	54	54	54	54	2.601e+38 0.4	1.096e+38 0.2	3.697e+38 0.6
8	57	57	57	57
9	59	59	59	59	1.451e+39 2.2	8.542e+38 1.3	2.306e+39 3.5
10	62	63	62	62
11	64	64	65	64
12	68	68	68	68	4.418e+38 0.7	4.732e+38 0.7	9.150e+38 1.4
13	71	71	71	71	1.309e+39 2.0	8.109e+38 1.2	2.120e+39 3.2
14	73	73	73	73	8.814e+38 1.3	9.636e+38 1.4	1.845e+39 2.8
15	76	76	76	76
16	78	78	79	78
17	79	79	79	79	4.671e+37 0.1	6.422e+37 0.1	1.109e+38 0.2
18	81	81	81	81
19	81	82	81	82	8.319e+38 1.2	7.859e+38 1.2	1.618e+39 2.4
20	83	83	83	83	1.110e+39 1.7	1.218e+39 1.8	2.329e+39 3.5
21	84	85	84	84
22	85	87	85	86
23	89	89	89	89	4.304e+38 0.6	3.070e+37 0.0	4.611e+38 0.7
24	90	90	91	90
25	91	96	91	92
26	96	98	96	96	1.043e+39 1.6	6.981e+38 1.0	1.741e+39 2.6
27	98	99	98	98	1.279e+38 0.2	2.084e+38 0.3	3.363e+38 0.5
28	100	100	100	100
29	100	100	100	100	2.748e+38 0.4	2.931e+38 0.4	5.679e+38 0.9
30	101	101	101	101	3.686e+38 0.6	1.221e+38 0.2	4.907e+38 0.7
31	105	105	105	105	3.506e+38 0.5	5.907e+38 0.9	9.414e+38 1.4
32	105	105	105	105
33	108	109	108	109
34	111	111	111	111	5.231e+38 0.8	1.965e+38 0.3	7.195e+38 1.1
35	111	111	111	111	4.437e+38 0.7	2.567e+38 0.4	7.004e+38 1.0
36	112	113	112	113
37	113	113	114	113
38	114	117	117	114
39	117	117	117	117	2.408e+38 0.4	2.594e+38 0.4	5.002e+38 0.7
40	117	121	118	117	6.405e+38 1.0	2.213e+38 0.3	8.617e+38 1.3
41	121	126	124	121
42	126	129	126	126	2.128e+37 0.0	2.927e+37 0.0	5.055e+37 0.1
43	129	130	129	129	6.040e+38 0.9	4.957e+38 0.7	1.100e+39 1.6
44	133	133	136	133
45	136	136	140	137
46	140	140	141	140	2.439e+38 0.4	3.778e+38 0.6	6.217e+38 0.9
47	141	141	142	141	3.110e+38 0.5	3.597e+38 0.5	6.708e+38 1.0
48	144	144	144	146
49	168	168	168	168	1.646e+39 2.5	1.859e+38 0.3	1.832e+39 2.7
50	181	181	181	181	3.191e+38 0.5	3.418e+38 0.5	6.609e+38 1.0
51	183	183	183	183
52	187	188	187	189
53	189	189	190	196
54	197	197	197	197	6.146e+38 0.9	5.987e+38 0.9	1.213e+39 1.8
55	209	209	209	209	2.281e+39 3.4	1.318e+37 0.0	2.294e+39 3.4
56	210	210	211	210
57	217	217	217	217	2.161e+38 0.3	2.379e+38 0.4	4.540e+38 0.7
58	224	224	226	224
59	226	227	227	230
60	236	236	236	236	1.623e+38 0.2	2.067e+38 0.3	3.690e+38 0.6
61	242	242	242	242	1.684e+37 0.0	2.728e+37 0.0	4.412e+37 0.1
62	248	249	248	253
63	253	253	255	267
64	267	267	267	269	4.229e+37 0.1	4.543e+37 0.1	8.771e+37 0.1
65	287	287	287	287	4.135e+38 0.6	5.351e+38 0.8	9.487e+38 1.4
66	290	290	290	290
67	290	291	291	292
68	301	301	301	301	8.845e+38 1.3	5.070e+38 0.8	1.392e+39 2.1
69	302	302	302	302	2.366e+38 0.4	2.543e+38 0.4	4.909e+38 0.7
70	305	305	305	305	1.383e+39 2.1	3.180e+38 0.5	1.701e+39 2.5
71	310	310	310	310
72	310	331	347	316
73	404	404	404	404	2.260e+39 3.4	1.611e+39 2.4	3.870e+39 5.8
74	405	405	405	405	9.603e+38 1.4	1.397e+39 2.1	2.357e+39 3.5
75	406	406	406	406
76	406	406	407	409
77	410	410	410	410	5.407e+39 8.1	5.425e+39 8.1	1.083e+40 16.2
78	411	412	411	411
79	415	415	415	415	5.873e+37 0.1	9.056e+37 0.1	1.493e+38 0.2
80	415	415	415	415	4.413e+38 0.7	6.804e+38 1.0	1.122e+39 1.7
81	428	429	428	429
82	429	429	429	439	7.711e+39 11.5	7.048e+39 10.6	1.476e+40 22.1
83	447	447	447	447	2.994e+39 4.5	1.740e+39 2.6	4.734e+39 7.1
84	448	449	448	449
85	449	449	449	457	2.214e+39 3.3	3.019e+39 4.5	5.233e+39 7.8
86	463	463	465	463
87	480	480	480	480
88	480	480	480	480	8.295e+38 1.2	1.141e+39 1.7	1.970e+39 2.9
89	544	544	544	544	4.022e+39 6.0	1.806e+39 2.7	5.828e+39 8.7
90	548	548	548	548	2.368e+39 3.5	2.738e+39 4.1	5.107e+39 7.6
91	550	551	550	551
92	551	558	551	555	2.359e+39 3.5	2.563e+38 0.4	2.615e+39 3.9
93	558	559	558	558
94	559	560	559	559	1.769e+39 2.6	2.781e+39 4.2	4.550e+39 6.8
95	565	565	567	565
96	567	567	567	567	1.324e+39 2.0	1.420e+39 2.1	2.743e+39 4.1
97	569	569	569	571
98	575	575	575	575
99	580	580	580	580	1.231e+39 1.8	5.767e+38 0.9	1.807e+39 2.7
100	580	580	580	580	2.613e+39 3.9	3.427e+39 5.1	6.041e+39 9.0
101	583	583	583	583	4.545e+39 6.8	3.651e+39 5.5	8.196e+39 12.3
102	586	586	587	586
103	587	592	592	587
104	592	592	592	592	7.504e+39 11.2	5.380e+39 8.1	1.288e+40 19.3
105	592	594	595	592
106	595	596	596	596
107	596	596	598	596	8.287e+38 1.2	1.397e+39 2.1	2.226e+39 3.3
108	602	602	602	604
109	612	612	612	612
110	612	612	613	613
111	613	613	618	618	1.359e+39 2.0	8.710e+38 1.3	2.230e+39 3.3
112	618	618	618	620	1.806e+39 2.7	2.052e+39 3.1	3.858e+39 5.8
113	746	746	746	746
114	748	748	748	748	1.242e+38 0.2	1.380e+38 0.2	2.621e+38 0.4
115	751	751	751	751	2.687e+39 4.0	5.684e+37 0.1	2.744e+39 4.1
116	754	755	754	755
117	773	773	777	773
118	777	777	777	777	4.339e+36 0.0	7.029e+36 0.0	1.137e+37 0.0
119	786	786	786	786	5.866e+38 0.9	1.937e+38 0.3	7.802e+38 1.2
120	787	790	787	789
121	864	864	870	864
122	872	872	872	872	5.084e+38 0.8	1.837e+38 0.3	6.922e+38 1.0
123	874	874	874	874	2.275e+38 0.3	3.711e+38 0.6	5.986e+38 0.9
124	881	881	881	883
125	894	897	894	897
126	897	902	897	897
127	903	903	903	903	6.425e+37 0.1	9.952e+37 0.1	1.638e+38 0.2
128	911	911	911	911
129	911	911	912	911	3.578e+39 5.4	5.743e+38 0.9	4.153e+39 6.2
130	912	912	915	912	2.292e+37 0.0	2.951e+37 0.0	5.243e+37 0.1
131	916	917	916	917
132	917	921	917	917	2.124e+40 31.8	4.335e+38 0.6	2.168e+40 32.5
133	924	924	925	924
134	925	925	927	925	2.848e+38 0.4	3.561e+38 0.5	6.410e+38 1.0
135	937	938	937	938
136	938	942	938	939	1.863e+40 27.9	3.123e+38 0.5	1.894e+40 28.4
137	957	957	957	957	9.934e+37 0.1	1.268e+38 0.2	2.262e+38 0.3
138	961	961	961	961	3.459e+40 51.8	1.916e+39 2.9	3.651e+40 54.7
139	970	970	975	970
140	983	983	983	983	4.801e+38 0.7	5.815e+38 0.9	1.062e+39 1.6
141	986	988	986	988
142	988	991	988	991	5.394e+40 80.8	2.827e+39 4.2	5.677e+40 85.0
143	991	991	991	991
144	991	998	991	1006	2.549e+40 38.2	8.797e+38 1.3	2.637e+40 39.5
145	1030	1030	1033	1030
146	1035	1035	1035	1035	2.050e+39 3.1	2.521e+39 3.8	4.570e+39 6.8
147	1049	1053	1049	1050
148	1053	1053	1060	1053
149	1085	1085	1085	1085	9.372e+38 1.4	7.543e+38 1.1	1.692e+39 2.5
150	1086	1088	1086	1086
151	1088	1112	1112	1088
152	1112	1114	1114	1112	7.735e+39 11.6	6.204e+38 0.9	8.355e+39 12.5
153	1114	1122	1118	1119
154	1122	1123	1122	1122	7.026e+39 10.5	1.388e+39 2.1	8.414e+39 12.6
155	1123	1131	1123	1123	8.782e+38 1.3	1.196e+39 1.8	2.074e+39 3.1
156	1131	1134	1133	1131
157	1136	1136	1136	1136	2.615e+37 0.0	4.375e+37 0.1	6.991e+37 0.1
158	1137	1137	1139	1137
159	1139	1140	1140	1140
160	1140	1144	1147	1172	1.298e+39 1.9	1.565e+39 2.3	2.863e+39 4.3
161	1229	1229	1237	1229
162	1237	1237	1244	1244
163	1244	1244	1249	1247	4.930e+39 7.4	4.054e+38 0.6	5.336e+39 8.0
164	1255	1255	1255	1255	1.714e+39 2.6	2.033e+39 3.0	3.747e+39 5.6
165	1262	1262	1267	1262
166	1267	1267	1267	1267
167	1267	1267	1269	1269	4.870e+39 7.3	1.582e+39 2.4	6.451e+39 9.7
168	1269	1269	1271	1273	2.211e+38 0.3	3.616e+38 0.5	5.828e+38 0.9
169	1297	1298	1297	1298
170	1298	1300	1298	1300
171	1300	1305	1300	1305	3.926e+38 0.6	1.640e+38 0.2	5.566e+38 0.8
172	1305	1306	1305	1306	6.776e+38 1.0	7.215e+38 1.1	1.399e+39 2.1
173	1312	1312	1314	1312
174	1314	1331	1316	1325
175	1350	1350	1350	1350	7.024e+38 1.1	9.235e+38 1.4	1.626e+39 2.4
176	1352	1352	1352	1352	2.569e+39 3.8	2.334e+39 3.5	4.903e+39 7.3
177	1588	1588	1588	1588	1.500e+38 0.2	1.993e+38 0.3	3.493e+38 0.5
178	1589	1589	1589	1589
179	1599	1599	1599	1599
180	1600	1600	1600	1600	1.097e+39 1.6	3.509e+38 0.5	1.448e+39 2.2
181	1621	1621	1622	1621
182	1622	1622	1623	1622	5.873e+37 0.1	9.292e+37 0.1	1.516e+38 0.2
183	1624	1624	1624	1624
184	1624	1624	1624	1624	1.145e+39 1.7	9.979e+38 1.5	2.143e+39 3.2
185	2255	2255	2255	2255	4.437e+40 66.4	1.040e+40 15.6	5.477e+40 82.0
186	2256	2260	2256	2312
187	2360	2360	2369	2360
188	2371	2371	2371	2371	4.483e+39 6.7	6.911e+39 10.3	1.139e+40 17.1
189	2449	2449	2449	2449	4.506e+40 67.5	2.173e+40 32.5	6.680e+40 100.0
190	2456	2462	2456	2462
191	2462	2476	2462	2476	4.519e+38 0.7	6.089e+38 0.9	1.061e+39 1.6
192	2476	2482	2476	2476	1.051e+40 15.7	5.769e+39 8.6	1.628e+40 24.4
193	2482	2500	2485	2482
194	2506	2511	2506	2521
195	2521	2521	2521	2595	1.223e+39 1.8	1.998e+39 3.0	3.221e+39 4.8
196	2595	2595	2609	2624
197	2647	2647	2647	2647	4.507e+39 6.7	2.712e+39 4.1	7.219e+39 10.8
198	2658	2658	2744	2658
199	2744	2744	2757	2765
200	2765	2765	2765	2773	4.491e+39 6.7	5.662e+39 8.5	1.015e+40 15.2
201	2880	2880	2880	2880	5.724e+40 85.7	6.682e+39 10.0	6.393e+40 95.7
202	2887	2888	2887	2888
203	2888	2889	2888	2891	7.086e+39 10.6	1.042e+40 15.6	1.751e+40 26.2
204	2893	2893	2906	2893

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥