- THERMONATRITE - Na₂CO₃.H₂O

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:	29		P2_1ab
Lattice parameters (Å):	6.4720	10.7240		5.2590
Angles (°):	90.0	90.0		90.0

Symmetry (theoretical):

Space group:	29		P2_1ab
Lattice parameters (Å):	6.1049	10.4765		5.0999
Angles (°):	90.0	90.0		90.0

Cell contents:

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

Atomic positions (theoretical):

Na:	0.9899	0.1876	0.1495
Na:	0.0734	0.0015	0.6394
C:	0.7853	0.2551	0.6123
O:	0.7977	0.1350	0.5628
O:	0.8016	0.3360	0.4272
O:	0.7566	0.2919	0.8494
O:	0.0341	0.9726	0.0781
H:	0.1529	0.9356	0.1898
H:	0.9124	0.9074	0.0988
Na:	0.4899	0.8124	0.8505
Na:	0.5734	0.9985	0.3606
C:	0.2853	0.7449	0.3877
O:	0.2977	0.8650	0.4372
O:	0.3016	0.6640	0.5728
O:	0.2566	0.7081	0.1506
O:	0.5341	0.0274	0.9219
H:	0.6529	0.0644	0.8102
H:	0.4124	0.0926	0.9012
Na:	0.9899	0.6876	0.8505
Na:	0.0734	0.5015	0.3606
C:	0.7853	0.7551	0.3877
O:	0.7977	0.6350	0.4372
O:	0.8016	0.8360	0.5728
O:	0.7566	0.7919	0.1506
O:	0.0341	0.4726	0.9219
H:	0.1529	0.4356	0.8102
H:	0.9124	0.4074	0.9012
Na:	0.4899	0.3124	0.1495
Na:	0.5734	0.4985	0.6394
C:	0.2853	0.2449	0.6123
O:	0.2977	0.3650	0.5628
O:	0.3016	0.1640	0.4272
O:	0.2566	0.2081	0.8494
O:	0.5341	0.5274	0.0781
H:	0.6529	0.5644	0.1898
H:	0.4124	0.5926	0.0988

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	TBD	0	0	0	0
2	TBD	0	0	0	0
3	TBD	0	0	0	0
4	TBD	74	74	74	74	2.179e+36 0.0	2.996e+36 0.0	5.175e+36 0.0
5	TBD	74	74	74	74	1.087e+39 1.4	3.081e+38 0.4	1.395e+39 1.8
6	TBD	85	85	85	86	1.220e+38 0.2	1.677e+38 0.2	2.897e+38 0.4
7	TBD	104	104	104	104	1.820e+38 0.2	2.502e+38 0.3	4.322e+38 0.6
8	TBD	104	104	104	104	6.421e+38 0.8	8.828e+38 1.1	1.525e+39 2.0
9	TBD	106	109	106	106	1.034e+39 1.3	7.693e+38 1.0	1.804e+39 2.3
10	TBD	109	117	109	109	8.514e+37 0.1	1.171e+38 0.2	2.022e+38 0.3
11	TBD	126	126	126	126	3.827e+38 0.5	5.262e+38 0.7	9.089e+38 1.2
12	TBD	126	126	126	127	2.177e+38 0.3	2.993e+38 0.4	5.169e+38 0.7
13	TBD	127	130	127	127	1.490e+39 1.9	1.019e+39 1.3	2.510e+39 3.3
14	TBD	131	131	131	131	6.320e+39 8.2	8.690e+39 11.3	1.501e+40 19.5
15	TBD	132	132	132	132	9.887e+36 0.0	1.359e+37 0.0	2.348e+37 0.0
16	TBD	137	137	139	137	1.430e+39 1.9	1.966e+39 2.5	3.395e+39 4.4
17	TBD	143	144	143	143	1.248e+39 1.6	6.511e+38 0.8	1.899e+39 2.5
18	TBD	145	145	145	145	1.124e+37 0.0	1.546e+37 0.0	2.670e+37 0.0
19	TBD	147	147	147	147	6.551e+37 0.1	3.905e+37 0.1	1.046e+38 0.1
20	TBD	151	151	151	152	3.253e+39 4.2	4.473e+39 5.8	7.727e+39 10.0
21	TBD	161	161	161	161	6.117e+37 0.1	8.411e+37 0.1	1.453e+38 0.2
22	TBD	161	166	161	161	2.250e+39 2.9	4.240e+38 0.5	2.674e+39 3.5
23	TBD	169	169	170	169	6.019e+38 0.8	8.276e+38 1.1	1.430e+39 1.9
24	TBD	172	172	172	176	2.323e+38 0.3	3.194e+38 0.4	5.517e+38 0.7
25	TBD	179	179	183	179	6.642e+38 0.9	9.133e+38 1.2	1.577e+39 2.0
26	TBD	183	183	183	183	4.265e+39 5.5	5.864e+39 7.6	1.013e+40 13.1
27	TBD	183	183	184	183	7.563e+38 1.0	3.207e+38 0.4	1.077e+39 1.4
28	TBD	184	184	185	184	2.871e+37 0.0	3.948e+37 0.1	6.819e+37 0.1
29	TBD	188	188	188	188	1.706e+38 0.2	2.346e+38 0.3	4.052e+38 0.5
30	TBD	196	196	196	196	3.854e+37 0.0	5.299e+37 0.1	9.153e+37 0.1
31	TBD	198	200	198	198	2.564e+38 0.3	1.491e+38 0.2	4.055e+38 0.5
32	TBD	200	201	200	200	1.915e+37 0.0	2.633e+37 0.0	4.549e+37 0.1
33	TBD	201	203	203	201	7.749e+38 1.0	1.066e+39 1.4	1.840e+39 2.4
34	TBD	203	205	208	208	8.037e+37 0.1	1.105e+38 0.1	1.909e+38 0.2
35	TBD	208	208	209	210	4.876e+37 0.1	6.705e+37 0.1	1.158e+38 0.2
36	TBD	210	210	219	217
37	TBD	221	222	221	221	3.784e+37 0.0	1.700e+36 0.0	3.954e+37 0.1
38	TBD	222	227	222	222	2.615e+37 0.0	3.596e+37 0.0	6.212e+37 0.1
39	TBD	227	232	233	227	3.303e+36 0.0	4.542e+36 0.0	7.845e+36 0.0
40	TBD	236	237	236	236	4.187e+38 0.5	1.622e+38 0.2	5.809e+38 0.8
41	TBD	237	239	239	237	2.281e+38 0.3	3.136e+38 0.4	5.418e+38 0.7
42	TBD	239	244	245	245	5.491e+36 0.0	7.550e+36 0.0	1.304e+37 0.0
43	TBD	245	245	246	246
44	TBD	246	246	246	254	6.770e+37 0.1	9.309e+37 0.1	1.608e+38 0.2
45	TBD	254	254	254	254	2.776e+38 0.4	1.782e+38 0.2	4.559e+38 0.6
46	TBD	254	256	254	262	1.087e+38 0.1	1.495e+38 0.2	2.582e+38 0.3
47	TBD	262	262	263	268
48	TBD	272	276	272	272	1.653e+39 2.1	3.369e+38 0.4	1.990e+39 2.6
49	TBD	276	281	276	277	7.060e+38 0.9	9.708e+38 1.3	1.677e+39 2.2
50	TBD	281	285	281	281	3.759e+38 0.5	5.169e+38 0.7	8.929e+38 1.2
51	TBD	285	286	285	286	4.519e+38 0.6	6.214e+38 0.8	1.073e+39 1.4
52	TBD	286	286	299	297	2.328e+38 0.3	3.201e+38 0.4	5.529e+38 0.7
53	TBD	299	299	304	299	1.535e+39 2.0	2.110e+39 2.7	3.645e+39 4.7
54	TBD	304	304	315	316	4.742e+38 0.6	6.521e+38 0.8	1.126e+39 1.5
55	TBD	316	316	316	318	2.482e+37 0.0	3.413e+37 0.0	5.895e+37 0.1
56	TBD	318	343	318	329	2.762e+38 0.4	6.982e+37 0.1	3.460e+38 0.4
57	TBD	372	372	372	375	5.110e+38 0.7	7.027e+38 0.9	1.214e+39 1.6
58	TBD	380	383	380	380	1.751e+39 2.3	8.241e+37 0.1	1.834e+39 2.4
59	TBD	383	384	394	383	3.818e+37 0.0	5.250e+37 0.1	9.068e+37 0.1
60	TBD	407	407	407	407	4.846e+38 0.6	6.663e+38 0.9	1.151e+39 1.5
61	TBD	669	669	669	669	1.558e+39 2.0	9.632e+38 1.2	2.521e+39 3.3
62	TBD	678	678	678	679	4.940e+38 0.6	6.793e+38 0.9	1.173e+39 1.5
63	TBD	683	683	683	683	1.439e+39 1.9	1.979e+39 2.6	3.418e+39 4.4
64	TBD	685	685	687	685	1.086e+38 0.1	1.493e+38 0.2	2.578e+38 0.3
65	TBD	693	693	693	693	1.180e+38 0.2	1.622e+38 0.2	2.802e+38 0.4
66	TBD	696	696	696	696	1.467e+38 0.2	2.018e+38 0.3	3.485e+38 0.5
67	TBD	698	698	698	698	9.342e+38 1.2	4.770e+38 0.6	1.411e+39 1.8
68	TBD	698	698	698	699	7.904e+36 0.0	1.087e+37 0.0	1.877e+37 0.0
69	TBD	741	744	741	741	2.845e+38 0.4	1.174e+38 0.2	4.020e+38 0.5
70	TBD	748	748	748	748	8.704e+36 0.0	1.197e+37 0.0	2.067e+37 0.0
71	TBD	806	806	806	808	1.462e+39 1.9	2.011e+39 2.6	3.473e+39 4.5
72	TBD	816	816	816	816	3.842e+39 5.0	5.283e+39 6.8	9.126e+39 11.8
73	TBD	849	859	849	849
74	TBD	859	868	859	859	4.960e+38 0.6	6.820e+38 0.9	1.178e+39 1.5
75	TBD	875	875	876	875	1.661e+38 0.2	2.284e+38 0.3	3.945e+38 0.5
76	TBD	876	876	876	876	1.362e+38 0.2	1.873e+38 0.2	3.235e+38 0.4
77	TBD	896	896	896	899	3.094e+38 0.4	4.254e+38 0.6	7.348e+38 1.0
78	TBD	899	899	899	899	5.585e+38 0.7	7.680e+38 1.0	1.327e+39 1.7
79	TBD	928	928	928	928	7.069e+38 0.9	1.311e+38 0.2	8.380e+38 1.1
80	TBD	932	932	932	932	1.427e+38 0.2	1.962e+38 0.3	3.389e+38 0.4
81	TBD	1012	1012	1015	1012	2.386e+37 0.0	3.281e+37 0.0	5.667e+37 0.1
82	TBD	1016	1016	1016	1016	6.402e+37 0.1	8.803e+37 0.1	1.520e+38 0.2
83	TBD	1016	1016	1016	1019	6.839e+37 0.1	9.404e+37 0.1	1.624e+38 0.2
84	TBD	1019	1021	1019	1024	3.650e+39 4.7	1.210e+39 1.6	4.860e+39 6.3
85	TBD	1086	1086	1086	1086	5.161e+37 0.1	7.096e+37 0.1	1.226e+38 0.2
86	TBD	1087	1087	1087	1087	4.746e+40 61.5	1.208e+39 1.6	4.867e+40 63.1
87	TBD	1088	1088	1088	1088	4.779e+37 0.1	6.571e+37 0.1	1.135e+38 0.1
88	TBD	1088	1088	1089	1088	3.866e+37 0.1	5.315e+37 0.1	9.181e+37 0.1
89	TBD	1415	1416	1415	1415	3.142e+38 0.4	1.201e+37 0.0	3.262e+38 0.4
90	TBD	1420	1420	1420	1424	4.386e+38 0.6	6.030e+38 0.8	1.042e+39 1.4
91	TBD	1424	1424	1427	1427	4.636e+38 0.6	6.374e+38 0.8	1.101e+39 1.4
92	TBD	1427	1427	1434	1427	7.648e+38 1.0	1.052e+39 1.4	1.816e+39 2.4
93	TBD	1466	1466	1473	1466	5.068e+37 0.1	6.969e+37 0.1	1.204e+38 0.2
94	TBD	1473	1473	1475	1475	3.055e+37 0.0	4.201e+37 0.1	7.257e+37 0.1
95	TBD	1475	1475	1558	1555	1.923e+38 0.2	1.294e+38 0.2	3.217e+38 0.4
96	TBD	1563	1563	1563	1563	1.597e+39 2.1	2.197e+39 2.8	3.794e+39 4.9
97	TBD	1627	1627	1638	1627	4.255e+37 0.1	5.851e+37 0.1	1.011e+38 0.1
98	TBD	1644	1644	1644	1648	5.925e+35 0.0	8.147e+35 0.0	1.407e+36 0.0
99	TBD	1661	1661	1661	1661	1.204e+37 0.0	1.655e+37 0.0	2.859e+37 0.0
100	TBD	1668	1668	1668	1668	1.142e+39 1.5	4.023e+38 0.5	1.544e+39 2.0
101	TBD	2829	2856	2829	2829	4.262e+40 55.3	4.859e+39 6.3	4.748e+40 61.6
102	TBD	2856	2866	2856	2856	8.650e+39 11.2	1.189e+40 15.4	2.054e+40 26.6
103	TBD	2866	2867	2867	2866	1.841e+40 23.9	2.531e+40 32.8	4.372e+40 56.7
104	TBD	2867	2887	2901	2867	8.293e+38 1.1	1.140e+39 1.5	1.970e+39 2.6
105	TBD	3085	3090	3085	3085	7.687e+40 99.7	2.652e+38 0.3	7.713e+40 100.0
106	TBD	3090	3097	3090	3090	9.104e+39 11.8	1.252e+40 16.2	2.162e+40 28.0
107	TBD	3097	3108	3110	3097	7.283e+39 9.4	1.001e+40 13.0	1.730e+40 22.4
108	TBD	3110	3110	3118	3132	5.361e+39 6.9	7.371e+39 9.6	1.273e+40 16.5

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥