- WEGSCHEIDERITE - Na₅CO₃(HCO₃)₃

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:	2		P-1
Lattice parameters (Å):	3.4762	10.0393		15.5969
Angles (°):	107.770	95.589		95.028

Symmetry (theoretical):

Space group:	2		P-1
Lattice parameters (Å):	3.2921	9.7992		15.2507
Angles (°):	107.48	95.25		94.98

Cell contents:

Number of atoms:	48
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.7835	0.6720	0.0463
Na:	0.8081	0.1781	0.0954
Na:	0.1809	0.7154	0.2762
Na:	0.4086	0.2126	0.3025
Na:	0.7699	0.7483	0.4767
C:	0.4132	0.4748	0.1388
C:	0.1368	0.4681	0.3770
C:	0.2405	0.9335	0.1300
C:	0.7562	0.9956	0.3804
O:	0.2753	0.5543	0.0956
O:	0.3686	0.3401	0.1099
O:	0.6216	0.5414	0.2223
O:	0.9326	0.3825	0.3024
O:	0.1823	0.6022	0.3948
O:	0.3078	0.4079	0.4342
O:	0.3197	0.8487	0.0561
O:	0.2989	0.0687	0.1528
O:	0.0735	0.8739	0.1885
O:	0.8804	0.0614	0.3254
O:	0.7422	0.8619	0.3633
O:	0.6426	0.0751	0.4574
H:	0.7417	0.4670	0.2537
H:	0.5000	0.5000	0.5000
H:	0.9875	0.9547	0.2446
H:	0.5000	0.0000	0.5000
Na:	0.2165	0.3280	0.9537
Na:	0.1919	0.8219	0.9046
Na:	0.8191	0.2846	0.7238
Na:	0.5914	0.7874	0.6975
Na:	0.2301	0.2517	0.5233
C:	0.5868	0.5252	0.8612
C:	0.8632	0.5319	0.6230
C:	0.7595	0.0665	0.8700
C:	0.2438	0.0044	0.6196
O:	0.7247	0.4457	0.9044
O:	0.6314	0.6599	0.8901
O:	0.3784	0.4586	0.7777
O:	0.0674	0.6175	0.6976
O:	0.8177	0.3978	0.6052
O:	0.6922	0.5921	0.5658
O:	0.6803	0.1513	0.9439
O:	0.7011	0.9313	0.8472
O:	0.9265	0.1261	0.8115
O:	0.1196	0.9386	0.6746
O:	0.2578	0.1381	0.6367
O:	0.3574	0.9249	0.5426
H:	0.2583	0.5330	0.7463
H:	0.0125	0.0453	0.7554

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	55	55	55	56
5	Ag	57	57	57	57	5.431e+38 1.5	7.469e+38 2.1	1.290e+39 3.6
6	Ag	65	65	65	65
7	Au	65	65	65	66	7.574e+38 2.1	1.036e+39 2.9	1.794e+39 5.1
8	Ag	73	73	73	73	4.387e+39 12.4	5.421e+39 15.3	9.808e+39 27.7
9	Au	77	77	78	78
10	Au	84	84	84	84
11	Ag	86	86	86	86	3.770e+38 1.1	4.753e+38 1.3	8.523e+38 2.4
12	Ag	101	101	101	101	6.818e+38 1.9	5.233e+38 1.5	1.205e+39 3.4
13	Ag	102	102	102	102	3.754e+38 1.1	5.310e+38 1.5	9.065e+38 2.6
14	Au	105	105	105	106
15	Ag	113	113	113	113	8.909e+38 2.5	1.141e+39 3.2	2.032e+39 5.7
16	Au	114	115	114	114
17	Au	116	117	116	119
18	Ag	119	119	119	120	3.309e+39 9.4	4.010e+39 11.3	7.319e+39 20.7
19	Ag	124	124	124	124	2.935e+38 0.8	2.499e+38 0.7	5.434e+38 1.5
20	Au	127	127	127	127
21	Ag	129	129	129	129	6.787e+38 1.9	1.087e+39 3.1	1.765e+39 5.0
22	Au	130	130	130	131
23	Au	137	137	137	138
24	Ag	138	138	138	140	6.545e+38 1.9	8.142e+38 2.3	1.469e+39 4.2
25	Au	144	144	144	144
26	Ag	144	145	144	144	7.815e+38 2.2	2.497e+38 0.7	1.031e+39 2.9
27	Au	146	146	146	155
28	Ag	164	164	164	164	3.348e+38 0.9	4.243e+38 1.2	7.591e+38 2.1
29	Au	164	167	165	164
30	Ag	168	168	168	168	9.386e+38 2.7	1.132e+39 3.2	2.070e+39 5.9
31	Au	171	172	171	173
32	Au	174	174	174	175
33	Au	179	179	180	180
34	Ag	180	180	180	180	1.978e+39 5.6	1.931e+39 5.5	3.909e+39 11.1
35	Au	183	183	184	183
36	Ag	184	184	184	184	8.987e+38 2.5	8.039e+38 2.3	1.703e+39 4.8
37	Ag	190	190	190	190	1.009e+39 2.9	8.079e+38 2.3	1.816e+39 5.1
38	Au	190	192	190	191
39	Ag	192	193	192	192	4.382e+38 1.2	3.965e+38 1.1	8.347e+38 2.4
40	Au	193	194	194	194
41	Ag	197	197	197	197	9.212e+38 2.6	1.178e+39 3.3	2.099e+39 5.9
42	Au	199	200	199	199
43	Ag	200	204	200	200	9.149e+38 2.6	6.969e+38 2.0	1.612e+39 4.6
44	Au	206	207	207	207
45	Ag	208	208	208	208	3.726e+38 1.1	4.368e+38 1.2	8.094e+38 2.3
46	Au	210	214	211	212
47	Ag	216	216	216	216
48	Au	216	217	217	216	1.204e+39 3.4	1.083e+39 3.1	2.287e+39 6.5
49	Ag	219	219	219	219
50	Au	219	226	220	219	7.637e+38 2.2	7.099e+38 2.0	1.474e+39 4.2
51	Ag	227	227	227	227	1.142e+39 3.2	1.256e+39 3.6	2.398e+39 6.8
52	Au	227	228	228	231
53	Ag	232	232	232	232	2.609e+38 0.7	3.330e+38 0.9	5.939e+38 1.7
54	Au	235	236	237	237
55	Ag	237	237	237	238	1.366e+39 3.9	1.065e+39 3.0	2.430e+39 6.9
56	Ag	241	241	241	241	2.229e+38 0.6	2.482e+38 0.7	4.711e+38 1.3
57	Au	242	244	243	242
58	Ag	245	245	245	245
59	Au	245	246	245	245	8.598e+38 2.4	1.063e+39 3.0	1.922e+39 5.4
60	Au	250	251	250	251
61	Ag	251	251	251	254	2.603e+39 7.4	2.003e+39 5.7	4.606e+39 13.0
62	Au	256	257	256	257
63	Ag	257	257	257	260	8.459e+38 2.4	1.162e+39 3.3	2.007e+39 5.7
64	Ag	263	263	263	263	1.216e+38 0.3	1.873e+38 0.5	3.088e+38 0.9
65	Au	264	267	265	267
66	Ag	267	272	267	271	7.090e+38 2.0	9.297e+38 2.6	1.639e+39 4.6
67	Au	273	274	274	274
68	Ag	274	279	278	280	3.132e+38 0.9	2.354e+38 0.7	5.486e+38 1.6
69	Au	282	283	283	283
70	Ag	283	285	286	284	4.586e+38 1.3	3.611e+38 1.0	8.197e+38 2.3
71	Ag	286	286	289	286	2.828e+38 0.8	2.533e+38 0.7	5.361e+38 1.5
72	Au	289	290	302	299
73	Ag	302	302	314	302	1.981e+38 0.6	2.018e+38 0.6	3.999e+38 1.1
74	Ag	314	314	324	314	2.428e+39 6.9	3.875e+38 1.1	2.815e+39 8.0
75	Au	326	333	336	326
76	Au	337	337	346	346
77	Ag	449	449	449	449	1.338e+39 3.8	1.609e+39 4.6	2.947e+39 8.3
78	Ag	461	461	461	461	1.349e+39 3.8	5.945e+38 1.7	1.944e+39 5.5
79	Au	601	641	602	601
80	Au	646	647	648	654
81	Ag	660	660	660	660	9.115e+38 2.6	6.097e+38 1.7	1.521e+39 4.3
82	Au	662	662	662	662
83	Ag	663	663	663	663	4.623e+38 1.3	4.866e+38 1.4	9.489e+38 2.7
84	Au	664	665	665	665
85	Au	665	669	666	667
86	Au	670	683	672	683
87	Ag	683	684	683	686	5.488e+38 1.6	5.063e+38 1.4	1.055e+39 3.0
88	Au	687	688	687	688
89	Ag	688	694	688	688	4.126e+38 1.2	3.850e+38 1.1	7.976e+38 2.3
90	Au	696	699	697	708
91	Ag	708	708	708	713	9.725e+38 2.8	1.375e+39 3.9	2.348e+39 6.6
92	Ag	713	713	713	723	5.878e+38 1.7	3.691e+38 1.0	9.570e+38 2.7
93	Ag	803	803	803	803	1.471e+39 4.2	2.968e+38 0.8	1.767e+39 5.0
94	Ag	815	815	815	815	2.294e+39 6.5	2.893e+38 0.8	2.583e+39 7.3
95	Au	818	818	819	819
96	Au	820	820	820	821
97	Ag	821	821	821	821	1.060e+38 0.3	1.388e+38 0.4	2.448e+38 0.7
98	Ag	821	821	821	821	2.522e+38 0.7	1.106e+38 0.3	3.628e+38 1.0
99	Au	822	825	822	822
100	Au	826	827	826	826
101	Ag	827	827	827	827	1.791e+38 0.5	1.455e+38 0.4	3.246e+38 0.9
102	Ag	830	830	830	830	2.706e+38 0.8	8.184e+37 0.2	3.525e+38 1.0
103	Au	848	937	850	848
104	Au	1007	1009	1018	1045
105	Ag	1046	1046	1046	1046
106	Au	1046	1046	1046	1055	1.037e+40 29.3	9.538e+38 2.7	1.132e+40 32.0
107	Ag	1057	1057	1057	1057	1.329e+40 37.6	6.887e+38 1.9	1.398e+40 39.5
108	Au	1058	1058	1060	1065
109	Au	1065	1066	1065	1065
110	Au	1067	1067	1067	1080
111	Ag	1080	1080	1080	1084	1.541e+40 43.6	7.605e+38 2.2	1.618e+40 45.8
112	Ag	1084	1084	1084	1122	1.972e+40 55.8	3.736e+38 1.1	2.009e+40 56.8
113	Ag	1122	1122	1122	1123	1.191e+38 0.3	1.124e+38 0.3	2.315e+38 0.7
114	Au	1124	1128	1124	1141
115	Ag	1141	1141	1141	1141
116	Au	1141	1157	1141	1172	3.048e+38 0.9	3.388e+38 1.0	6.436e+38 1.8
117	Au	1245	1247	1245	1246
118	Au	1263	1263	1265	1323
119	Ag	1370	1370	1370	1370	2.775e+39 7.9	4.045e+39 11.4	6.820e+39 19.3
120	Au	1375	1395	1379	1377
121	Au	1402	1405	1406	1423
122	Ag	1423	1423	1423	1431	5.399e+39 15.3	8.288e+38 2.3	6.227e+39 17.6
123	Ag	1450	1450	1450	1450	2.549e+39 7.2	3.631e+38 1.0	2.912e+39 8.2
124	Au	1463	1463	1465	1466
125	Ag	1469	1469	1469	1469	3.624e+39 10.3	1.559e+38 0.4	3.780e+39 10.7
126	Au	1469	1472	1476	1470
127	Au	1480	1482	1483	1485
128	Ag	1485	1485	1485	1486	2.108e+39 6.0	1.136e+39 3.2	3.244e+39 9.2
129	Au	1486	1486	1486	1492
130	Ag	1492	1492	1492	1510	6.385e+38 1.8	3.996e+38 1.1	1.038e+39 2.9
131	Ag	1556	1556	1556	1556	7.164e+38 2.0	1.065e+39 3.0	1.781e+39 5.0
132	Au	1583	1584	1588	1584
133	Ag	1606	1606	1606	1606	1.182e+39 3.3	9.158e+38 2.6	2.098e+39 5.9
134	Au	1627	1627	1627	1635
135	Au	1658	1660	1664	1660
136	Au	1685	1685	1685	1685
137	Ag	1685	1686	1698	1689	3.389e+38 1.0	3.757e+38 1.1	7.146e+38 2.0
138	Ag	1698	1698	1718	1698	1.941e+38 0.5	1.437e+38 0.4	3.377e+38 1.0
139	Au	1725	1725	1732	1735
140	Au	1753	1753	1762	1765
141	Au	2192	2204	2204	2199
142	Ag	2204	2208	2231	2204	1.611e+40 45.6	1.925e+40 54.4	3.535e+40 100.0
143	Au	2336	2345	2339	2382
144	Ag	2382	2382	2382	2390	2.774e+40 78.5	6.272e+39 17.7	3.401e+40 96.2

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥