- Na3H(SO4)2 - Na₃H(SO₄)₂

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 35196

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		P1_21/c_1
Lattice parameters (Å):	8.6480	9.6480		9.1430
Angles (°):	90.0	108.77		90.0

Symmetry (theoretical):

Space group:	14		P1_21/c_1
Lattice parameters (Å):	8.4075	9.2251		8.6383
Angles (°):	90.0	109.65		90.0

Cell contents:

Number of atoms:	56
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

S:	0.1383	0.3089	0.8524
S:	0.6350	0.3207	0.4077
Na:	0.0000	0.0000	0.0000
Na:	0.5000	0.0000	0.5000
Na:	0.7401	0.9935	0.2813
Na:	0.3829	0.1533	0.1230
O:	0.1476	0.1503	0.8670
O:	0.2653	0.3733	0.9959
O:	0.9658	0.3570	0.8508
O:	0.1594	0.3586	0.7014
O:	0.6131	0.3709	0.5586
O:	0.8191	0.3324	0.4304
O:	0.5866	0.1691	0.3733
O:	0.5405	0.4129	0.2696
H:	0.8904	0.2644	0.8886
S:	0.8617	0.8089	0.6476
S:	0.3650	0.8207	0.0923
Na:	0.0000	0.5000	0.5000
Na:	0.5000	0.5000	0.0000
Na:	0.2599	0.4935	0.2187
Na:	0.6171	0.6533	0.3770
O:	0.8524	0.6503	0.6330
O:	0.7347	0.8733	0.5041
O:	0.0342	0.8570	0.6492
O:	0.8406	0.8586	0.7986
O:	0.3869	0.8709	0.9414
O:	0.1809	0.8324	0.0696
O:	0.4134	0.6691	0.1267
O:	0.4595	0.9129	0.2304
H:	0.1096	0.7644	0.6114
S:	0.8617	0.6911	0.1476
S:	0.3650	0.6793	0.5923
Na:	0.2599	0.0065	0.7187
Na:	0.6171	0.8467	0.8770
O:	0.8524	0.8497	0.1330
O:	0.7347	0.6267	0.0041
O:	0.0342	0.6430	0.1492
O:	0.8406	0.6414	0.2986
O:	0.3869	0.6291	0.4414
O:	0.1809	0.6676	0.5696
O:	0.4134	0.8309	0.6267
O:	0.4595	0.5871	0.7304
H:	0.1096	0.7356	0.1114
S:	0.1383	0.1911	0.3524
S:	0.6350	0.1793	0.9077
Na:	0.7401	0.5065	0.7813
Na:	0.3829	0.3467	0.6230
O:	0.1476	0.3497	0.3670
O:	0.2653	0.1267	0.4959
O:	0.9658	0.1430	0.3508
O:	0.1594	0.1414	0.2014
O:	0.6131	0.1291	0.0586
O:	0.8191	0.1676	0.9304
O:	0.5866	0.3309	0.8733
O:	0.5405	0.0871	0.7696
H:	0.8904	0.2356	0.3886

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	Bg	17	17	17	17
5	Bu	35	38	35	40
6	Au	44	44	45	44
7	Ag	47	47	47	47	3.146e+37 0.0	1.049e+37 0.0	4.195e+37 0.0
8	Au	72	72	73	72
9	Bu	74	74	74	74
10	Bu	79	79	79	79
11	Ag	79	79	79	80	1.254e+38 0.1	5.012e+37 0.1	1.756e+38 0.2
12	Bg	82	82	82	82	1.051e+38 0.1	1.199e+38 0.1	2.249e+38 0.2
13	Au	82	82	84	82	4.260e+36 0.0	5.857e+36 0.0	1.012e+37 0.0
14	Ag	85	85	85	85	1.069e+38 0.1	8.763e+37 0.1	1.945e+38 0.2
15	Bu	86	87	86	88
16	Bg	101	101	101	101	7.302e+37 0.1	1.127e+38 0.1	1.857e+38 0.2
17	Ag	104	104	104	104	4.487e+38 0.5	3.475e+38 0.4	7.962e+38 0.8
18	Bu	105	105	105	105
19	Au	107	107	108	107
20	Bg	108	108	108	108	1.519e+38 0.2	2.544e+38 0.3	4.063e+38 0.4
21	Au	109	109	110	109
22	Au	113	113	113	113
23	Ag	114	114	114	114	4.196e+38 0.4	3.237e+38 0.3	7.433e+38 0.8
24	Bu	114	114	114	114
25	Bg	116	116	116	116	1.327e+38 0.1	2.103e+38 0.2	3.430e+38 0.4
26	Au	121	121	122	121
27	Ag	122	122	126	122	3.194e+38 0.3	2.630e+38 0.3	5.824e+38 0.6
28	Bg	127	127	127	127	1.504e+38 0.2	1.805e+38 0.2	3.309e+38 0.3
29	Au	130	130	132	130
30	Ag	133	133	133	133	1.494e+38 0.2	1.215e+38 0.1	2.708e+38 0.3
31	Bu	133	134	133	134
32	Au	134	135	137	138
33	Ag	138	138	138	138	6.948e+38 0.7	1.686e+38 0.2	8.634e+38 0.9
34	Bu	139	141	139	140
35	Bg	141	141	141	141	1.558e+37 0.0	2.143e+37 0.0	3.701e+37 0.0
36	Bu	145	146	145	146
37	Au	146	146	146	146
38	Ag	146	147	146	147	9.108e+37 0.1	6.804e+36 0.0	9.788e+37 0.1
39	Au	147	147	147	147
40	Bg	147	149	150	148	5.858e+37 0.1	9.797e+37 0.1	1.566e+38 0.2
41	Bu	158	158	158	159
42	Bg	161	161	161	161	1.358e+38 0.1	1.868e+38 0.2	3.226e+38 0.3
43	Ag	161	161	161	161	4.614e+37 0.0	3.031e+37 0.0	7.645e+37 0.1
44	Au	162	162	162	162
45	Bu	176	176	176	176
46	Ag	176	176	176	176	1.680e+38 0.2	8.111e+36 0.0	1.761e+38 0.2
47	Au	177	177	179	177
48	Bg	179	179	179	179	9.335e+37 0.1	1.394e+38 0.1	2.327e+38 0.2
49	Bu	186	188	186	187
50	Bg	193	193	193	193	4.611e+37 0.0	7.528e+37 0.1	1.214e+38 0.1
51	Ag	199	199	199	199	4.078e+38 0.4	1.152e+38 0.1	5.230e+38 0.5
52	Au	204	204	204	204
53	Bu	213	213	213	213
54	Ag	213	214	213	214	7.678e+38 0.8	3.485e+38 0.4	1.116e+39 1.1
55	Bg	214	214	214	215	3.770e+38 0.4	5.904e+38 0.6	9.675e+38 1.0
56	Au	215	215	216	216
57	Bu	224	224	224	224
58	Bg	224	224	224	224	5.541e+37 0.1	6.383e+37 0.1	1.192e+38 0.1
59	Bu	231	233	231	234
60	Bu	234	234	234	235
61	Bg	235	235	235	236	1.578e+38 0.2	2.590e+38 0.3	4.168e+38 0.4
62	Au	236	236	237	239
63	Ag	239	239	239	240	1.885e+38 0.2	8.558e+37 0.1	2.741e+38 0.3
64	Ag	243	243	243	243	1.769e+38 0.2	1.095e+38 0.1	2.864e+38 0.3
65	Au	246	246	246	246	1.162e+38 0.1	1.316e+38 0.1	2.478e+38 0.3
66	Bg	246	246	247	246	3.214e+38 0.3	3.639e+38 0.4	6.852e+38 0.7
67	Au	252	252	258	252
68	Bg	258	258	262	258	1.968e+38 0.2	2.101e+38 0.2	4.069e+38 0.4
69	Ag	262	262	263	262	2.141e+37 0.0	1.372e+37 0.0	3.513e+37 0.0
70	Au	263	263	269	263
71	Bu	269	270	270	270
72	Bg	270	270	274	271	2.391e+38 0.2	2.965e+38 0.3	5.356e+38 0.6
73	Bu	274	275	280	281
74	Au	281	281	287	288
75	Bu	297	301	297	298
76	Ag	301	305	301	301	3.160e+37 0.0	2.578e+36 0.0	3.418e+37 0.0
77	Bu	306	313	306	313
78	Au	313	314	314	315
79	Bu	345	346	345	345
80	Ag	346	346	346	346	3.897e+39 4.0	1.296e+39 1.3	5.194e+39 5.3
81	Au	351	351	357	351
82	Bg	369	369	369	369	3.375e+39 3.5	4.950e+39 5.1	8.325e+39 8.6
83	Bu	370	370	370	371
84	Au	374	374	378	374
85	Ag	435	435	435	435	2.540e+39 2.6	3.430e+39 3.5	5.970e+39 6.1
86	Au	438	438	438	438	1.249e+38 0.1	1.812e+38 0.2	3.061e+38 0.3
87	Bg	438	438	438	438	1.235e+39 1.3	1.793e+39 1.8	3.028e+39 3.1
88	Bu	438	438	438	438
89	Bu	441	441	441	441
90	Bg	441	441	441	441	1.196e+39 1.2	1.873e+39 1.9	3.068e+39 3.2
91	Ag	443	443	443	443	7.483e+37 0.1	5.322e+37 0.1	1.281e+38 0.1
92	Au	444	444	444	444
93	Ag	455	455	455	455	2.994e+38 0.3	8.715e+37 0.1	3.865e+38 0.4
94	Bu	459	459	459	459
95	Au	459	460	460	459
96	Bg	460	460	460	460	5.005e+37 0.1	7.200e+37 0.1	1.221e+38 0.1
97	Bg	513	513	513	513	3.058e+37 0.0	3.735e+37 0.0	6.793e+37 0.1
98	Au	523	523	525	523
99	Ag	525	525	526	525	4.467e+39 4.6	2.372e+39 2.4	6.839e+39 7.0
100	Bg	528	528	528	528	2.799e+38 0.3	4.355e+38 0.4	7.154e+38 0.7
101	Au	530	530	530	530
102	Bu	530	535	530	530
103	Bu	535	537	535	535
104	Ag	537	585	537	537	3.581e+39 3.7	1.129e+39 1.2	4.709e+39 4.8
105	Ag	585	585	585	585	5.623e+38 0.6	4.222e+38 0.4	9.845e+38 1.0
106	Bu	587	592	587	590
107	Au	592	592	592	592
108	Ag	592	592	592	592	1.823e+39 1.9	2.502e+39 2.6	4.325e+39 4.5
109	Bg	592	595	595	592	2.163e+39 2.2	2.703e+39 2.8	4.866e+39 5.0
110	Bu	595	598	595	597
111	Au	598	604	601	598
112	Bg	604	605	604	604	1.274e+39 1.3	1.573e+39 1.6	2.846e+39 2.9
113	Ag	610	610	610	610	3.683e+38 0.4	1.757e+38 0.2	5.440e+38 0.6
114	Bu	610	613	610	613
115	Bg	613	615	613	615	1.222e+38 0.1	1.733e+38 0.2	2.955e+38 0.3
116	Au	615	626	617	620
117	Au	633	633	633	633
118	Ag	633	633	634	633	2.881e+39 3.0	2.074e+39 2.1	4.955e+39 5.1
119	Bg	634	634	634	634	4.197e+38 0.4	6.074e+38 0.6	1.027e+39 1.1
120	Bu	636	638	636	636
121	Bg	718	718	718	718	3.709e+38 0.4	3.977e+38 0.4	7.686e+38 0.8
122	Au	719	719	720	719
123	Ag	720	720	720	720	9.829e+39 10.1	1.632e+39 1.7	1.146e+40 11.8
124	Bu	727	727	727	727
125	Bg	821	821	821	821	3.895e+38 0.4	5.928e+38 0.6	9.823e+38 1.0
126	Au	837	837	846	837
127	Ag	846	846	849	846	4.093e+38 0.4	4.338e+37 0.0	4.527e+38 0.5
128	Bu	857	962	857	858
129	Bu	963	963	963	963
130	Ag	963	970	963	969	3.830e+38 0.4	1.199e+37 0.0	3.950e+38 0.4
131	Bg	970	973	970	970	6.132e+37 0.1	8.052e+37 0.1	1.418e+38 0.1
132	Au	973	983	973	973
133	Bu	989	991	989	989
134	Ag	991	991	991	991	2.083e+40 21.4	8.719e+37 0.1	2.092e+40 21.5
135	Bg	991	995	991	991	5.529e+39 5.7	4.494e+37 0.0	5.574e+39 5.7
136	Au	995	1022	996	995
137	Bg	1022	1023	1022	1022	1.349e+38 0.1	1.696e+38 0.2	3.045e+38 0.3
138	Bu	1024	1025	1024	1024
139	Au	1025	1026	1025	1025
140	Ag	1026	1094	1026	1026	9.700e+40 99.9	1.352e+38 0.1	9.714e+40 100.0
141	Au	1120	1120	1124	1120
142	Bg	1127	1127	1127	1127	2.838e+38 0.3	3.017e+38 0.3	5.855e+38 0.6
143	Ag	1131	1131	1131	1131	7.817e+39 8.0	2.770e+39 2.9	1.059e+40 10.9
144	Bu	1133	1143	1133	1133
145	Bg	1164	1164	1164	1164	1.577e+39 1.6	1.801e+39 1.9	3.378e+39 3.5
146	Ag	1165	1165	1165	1165	2.335e+39 2.4	6.169e+38 0.6	2.952e+39 3.0
147	Bu	1165	1166	1165	1166
148	Au	1166	1170	1168	1168
149	Ag	1177	1177	1177	1177	9.196e+39 9.5	2.722e+39 2.8	1.192e+40 12.3
150	Au	1180	1180	1195	1180
151	Bu	1195	1199	1199	1199
152	Bu	1199	1206	1206	1206
153	Ag	1206	1207	1218	1218	1.714e+39 1.8	1.735e+39 1.8	3.449e+39 3.6
154	Ag	1218	1218	1221	1220	2.378e+39 2.4	2.860e+39 2.9	5.238e+39 5.4
155	Bg	1221	1221	1222	1221	7.671e+38 0.8	1.185e+39 1.2	1.952e+39 2.0
156	Bu	1222	1224	1231	1234
157	Au	1234	1234	1236	1255
158	Bg	1255	1255	1255	1255	2.572e+38 0.3	3.627e+38 0.4	6.199e+38 0.6
159	Au	1255	1255	1257	1257	8.777e+37 0.1	1.237e+38 0.1	2.115e+38 0.2
160	Bg	1257	1257	1261	1275	4.243e+38 0.4	6.304e+38 0.6	1.055e+39 1.1
161	Bu	1452	1454	1452	1453
162	Bg	1454	1455	1454	1454	3.293e+36 0.0	5.386e+36 0.0	8.680e+36 0.0
163	Ag	1455	1465	1455	1455	7.629e+38 0.8	2.012e+38 0.2	9.641e+38 1.0
164	Au	1465	1484	1467	1465
165	Bu	1547	1556	1547	1556
166	Ag	1556	1573	1556	1558	4.131e+38 0.4	1.675e+38 0.2	5.806e+38 0.6
167	Au	1573	1627	1627	1573
168	Bg	1627	1646	1644	1627	5.248e+37 0.1	6.319e+37 0.1	1.157e+38 0.1

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥