- THOMSENOLITE - NaCaAlF₆.H₂O

Theoretical atomic positions and lattice parameters at experimental volum from 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:	14		P2_1/c
Lattice parameters (Å):	5.5630	5.5410		16.1150
Angles (°):	90.0	96.3		90.0

Symmetry (theoretical):

Space group:	14		P2_1/c
Lattice parameters (Å):	5.5929	5.5186		16.0843
Angles (°):	90.0	96.0		90.0

Cell contents:

Number of atoms:	48
Number of atom types:	6
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.2531	0.1286	0.2478
Ca:	0.1882	0.6693	0.0982
Al:	0.7175	0.1723	0.1400
F:	0.5576	0.4626	0.1235
F:	0.9862	0.3554	0.1577
F:	0.4404	0.0105	0.1278
F:	0.8990	0.9079	0.1613
F:	0.6800	0.2030	0.2497
F:	0.7439	0.1516	0.0307
O:	0.7987	0.6539	0.0097
H:	0.6975	0.5895	0.0520
H:	0.7427	0.8208	0.9978
Na:	0.7469	0.6286	0.2522
Ca:	0.8118	0.1693	0.4018
Al:	0.2825	0.6723	0.3600
F:	0.4424	0.9626	0.3765
F:	0.0138	0.8554	0.3423
F:	0.5596	0.5105	0.3722
F:	0.1010	0.4079	0.3387
F:	0.3200	0.7030	0.2503
F:	0.2561	0.6516	0.4693
O:	0.2013	0.1539	0.4903
H:	0.3025	0.0895	0.4480
H:	0.2573	0.3208	0.5022
Na:	0.7469	0.8714	0.7522
Ca:	0.8118	0.3307	0.9018
Al:	0.2825	0.8277	0.8600
F:	0.4424	0.5374	0.8765
F:	0.0138	0.6446	0.8423
F:	0.5596	0.9895	0.8722
F:	0.1010	0.0921	0.8387
F:	0.3200	0.7970	0.7503
F:	0.2561	0.8484	0.9693
O:	0.2013	0.3461	0.9903
H:	0.3025	0.4105	0.9480
H:	0.2573	0.1792	0.0022
Na:	0.2531	0.3714	0.7478
Ca:	0.1882	0.8307	0.5982
Al:	0.7175	0.3277	0.6400
F:	0.5576	0.0374	0.6235
F:	0.9862	0.1446	0.6577
F:	0.4404	0.4895	0.6278
F:	0.8990	0.5921	0.6613
F:	0.6800	0.2970	0.7497
F:	0.7439	0.3484	0.5307
O:	0.7987	0.8461	0.5097
H:	0.6975	0.9105	0.5520
H:	0.7427	0.6792	0.4978

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	Ag	52	52	52	52	1.568e+39 4.7	1.278e+39 3.8	2.847e+39 8.6
5	Bg	54	54	54	54	4.229e+38 1.3	4.952e+38 1.5	9.181e+38 2.8
6	Au	74	74	74	74
7	Bu	74	74	74	75
8	Bg	98	98	98	98	8.126e+37 0.2	9.830e+37 0.3	1.796e+38 0.5
9	Bu	99	100	99	100
10	Ag	100	102	100	102	1.056e+38 0.3	5.680e+37 0.2	1.624e+38 0.5
11	Ag	102	104	102	104	1.459e+38 0.4	1.203e+38 0.4	2.662e+38 0.8
12	Au	104	106	106	104
13	Bg	106	107	108	106	1.330e+38 0.4	1.666e+38 0.5	2.996e+38 0.9
14	Au	109	109	110	109
15	Bg	110	110	111	110	1.013e+38 0.3	1.084e+38 0.3	2.097e+38 0.6
16	Bu	111	117	112	117
17	Ag	117	119	117	119	1.440e+38 0.4	4.655e+35 0.0	1.444e+38 0.4
18	Au	119	119	119	119
19	Bg	119	119	120	119	3.060e+37 0.1	4.207e+37 0.1	7.267e+37 0.2
20	Bg	125	125	125	125	7.923e+37 0.2	9.298e+37 0.3	1.722e+38 0.5
21	Ag	135	135	135	135	2.454e+38 0.7	1.142e+38 0.3	3.596e+38 1.1
22	Au	135	135	136	135
23	Bu	138	139	138	138
24	Ag	143	143	143	143	1.183e+38 0.4	8.187e+37 0.2	2.002e+38 0.6
25	Bu	144	144	144	144
26	Bg	144	145	144	145	6.596e+36 0.0	7.078e+36 0.0	1.367e+37 0.0
27	Ag	149	149	149	149	1.408e+38 0.4	1.007e+38 0.3	2.415e+38 0.7
28	Au	149	149	149	149
29	Bg	156	156	156	156	3.076e+37 0.1	5.184e+37 0.2	8.260e+37 0.2
30	Au	161	161	161	161
31	Bu	161	163	162	162
32	Au	163	164	164	163
33	Ag	164	164	165	164	3.419e+38 1.0	2.554e+38 0.8	5.974e+38 1.8
34	Ag	170	170	170	170	2.998e+38 0.9	8.364e+37 0.3	3.834e+38 1.2
35	Bu	175	176	175	176
36	Bg	176	178	176	178	2.963e+37 0.1	4.813e+37 0.1	7.776e+37 0.2
37	Ag	180	180	180	180	7.760e+37 0.2	6.245e+37 0.2	1.400e+38 0.4
38	Au	189	189	189	189
39	Bu	189	195	191	196
40	Bu	196	196	196	196
41	Bg	196	196	196	197	1.284e+38 0.4	1.546e+38 0.5	2.830e+38 0.9
42	Ag	197	197	197	199	1.512e+38 0.5	7.808e+37 0.2	2.293e+38 0.7
43	Bu	199	199	199	199
44	Bu	199	200	201	201
45	Ag	201	201	208	210	2.109e+37 0.1	1.148e+37 0.0	3.257e+37 0.1
46	Au	210	210	211	211
47	Bg	211	211	215	212	9.348e+37 0.3	1.478e+38 0.4	2.413e+38 0.7
48	Ag	218	218	218	218	1.613e+38 0.5	1.046e+38 0.3	2.659e+38 0.8
49	Bg	219	219	219	219	9.945e+36 0.0	1.057e+37 0.0	2.051e+37 0.1
50	Bg	224	224	224	224	9.684e+36 0.0	1.589e+37 0.0	2.557e+37 0.1
51	Au	227	227	228	227
52	Ag	228	228	229	228	5.325e+38 1.6	8.874e+37 0.3	6.212e+38 1.9
53	Bu	229	230	234	231
54	Ag	239	239	239	239	5.144e+38 1.5	9.640e+37 0.3	6.108e+38 1.8
55	Bu	239	240	239	240
56	Bg	240	242	240	242	1.634e+37 0.0	2.601e+37 0.1	4.235e+37 0.1
57	Au	242	244	243	244
58	Au	244	246	246	246
59	Bg	246	253	249	253	1.999e+37 0.1	2.749e+37 0.1	4.748e+37 0.1
60	Ag	253	253	253	255	2.201e+38 0.7	1.071e+38 0.3	3.272e+38 1.0
61	Bu	256	257	256	257
62	Bg	257	258	257	258	1.093e+37 0.0	1.340e+37 0.0	2.433e+37 0.1
63	Bu	258	261	258	261
64	Au	261	262	273	272
65	Au	274	274	277	274
66	Ag	277	277	278	277	3.503e+38 1.1	1.106e+38 0.3	4.609e+38 1.4
67	Bg	278	278	278	278	3.375e+38 1.0	4.517e+38 1.4	7.892e+38 2.4
68	Bu	281	282	281	281
69	Bg	282	282	282	282	5.058e+37 0.2	5.378e+37 0.2	1.044e+38 0.3
70	Au	283	283	286	283
71	Bu	286	286	286	286
72	Ag	286	299	288	291	8.661e+38 2.6	6.106e+38 1.8	1.477e+39 4.4
73	Bu	299	308	299	300
74	Au	308	312	312	308
75	Ag	312	313	313	312	3.370e+38 1.0	1.681e+38 0.5	5.051e+38 1.5
76	Bg	313	314	314	313	1.184e+38 0.4	1.258e+38 0.4	2.442e+38 0.7
77	Au	315	315	317	315
78	Ag	317	317	319	317	3.106e+38 0.9	1.743e+38 0.5	4.849e+38 1.5
79	Bu	319	322	319	319
80	Bg	322	327	322	322	4.424e+37 0.1	4.945e+37 0.1	9.369e+37 0.3
81	Au	332	332	332	332
82	Ag	332	332	339	332	1.281e+38 0.4	2.087e+36 0.0	1.302e+38 0.4
83	Bu	339	339	343	339
84	Bg	343	343	344	343	1.500e+38 0.5	2.525e+38 0.8	4.025e+38 1.2
85	Ag	354	354	354	354	1.138e+39 3.4	8.633e+38 2.6	2.001e+39 6.0
86	Au	363	363	363	363
87	Bu	364	366	364	365
88	Bg	366	367	366	366	1.372e+39 4.1	1.887e+39 5.7	3.259e+39 9.8
89	Ag	369	369	369	369	2.343e+38 0.7	1.731e+38 0.5	4.074e+38 1.2
90	Bu	374	374	374	377
91	Au	377	377	377	390
92	Bg	390	390	390	391	8.409e+37 0.3	8.979e+37 0.3	1.739e+38 0.5
93	Bu	394	394	394	394
94	Bu	394	397	397	397
95	Ag	397	400	400	400	9.236e+37 0.3	6.713e+37 0.2	1.595e+38 0.5
96	Bg	400	401	404	401	1.213e+38 0.4	2.046e+38 0.6	3.259e+38 1.0
97	Bg	405	405	405	405	2.395e+37 0.1	2.723e+37 0.1	5.118e+37 0.2
98	Bg	405	405	405	405	5.711e+37 0.2	6.492e+37 0.2	1.220e+38 0.4
99	Bu	406	406	406	406
100	Ag	406	406	406	406	1.903e+38 0.6	2.803e+37 0.1	2.183e+38 0.7
101	Au	411	411	411	411
102	Ag	419	419	419	419	4.695e+38 1.4	1.510e+38 0.5	6.205e+38 1.9
103	Bg	426	426	426	426	1.395e+37 0.0	1.649e+37 0.0	3.044e+37 0.1
104	Bu	441	441	441	444
105	Bg	508	508	508	508	2.197e+38 0.7	3.659e+38 1.1	5.855e+38 1.8
106	Bu	509	509	509	510
107	Ag	512	512	512	512	2.407e+39 7.2	3.626e+38 1.1	2.770e+39 8.3
108	Au	515	515	525	515
109	Bu	525	531	527	534
110	Bg	534	534	534	536	1.787e+37 0.1	2.808e+37 0.1	4.595e+37 0.1
111	Ag	536	536	536	536	6.197e+39 18.6	1.149e+38 0.3	6.312e+39 19.0
112	Au	536	536	543	536
113	Ag	543	543	546	543	8.511e+38 2.6	4.879e+38 1.5	1.339e+39 4.0
114	Bu	546	547	548	548
115	Bg	548	548	550	551	6.912e+36 0.0	7.538e+36 0.0	1.445e+37 0.0
116	Bu	554	555	554	555
117	Au	555	572	572	572
118	Ag	572	599	599	599	9.381e+38 2.8	2.394e+38 0.7	1.177e+39 3.5
119	Bg	599	603	600	603	3.925e+38 1.2	4.626e+38 1.4	8.551e+38 2.6
120	Au	603	622	611	633
121	Ag	637	637	637	637	1.341e+39 4.0	1.006e+39 3.0	2.347e+39 7.1
122	Bg	646	646	646	646	3.256e+38 1.0	4.207e+38 1.3	7.463e+38 2.2
123	Bu	657	657	657	657
124	Au	657	674	676	658
125	Bu	676	678	680	682
126	Ag	682	682	682	682	5.069e+38 1.5	4.716e+38 1.4	9.785e+38 2.9
127	Au	683	683	683	683
128	Bg	683	683	697	683	2.266e+38 0.7	2.455e+38 0.7	4.721e+38 1.4
129	Bu	811	821	811	835
130	Au	835	835	837	836
131	Bg	880	880	880	880	2.843e+37 0.1	1.575e+37 0.0	4.418e+37 0.1
132	Bg	881	881	881	881	3.010e+37 0.1	1.297e+37 0.0	4.307e+37 0.1
133	Ag	1594	1594	1594	1594	1.115e+38 0.3	8.201e+37 0.2	1.935e+38 0.6
134	Ag	1594	1594	1594	1594	1.125e+38 0.3	8.696e+37 0.3	1.995e+38 0.6
135	Bu	1598	1598	1598	1598
136	Au	1598	1601	1602	1598
137	Bg	3203	3203	3203	3203	2.808e+39 8.4	4.730e+39 14.2	7.539e+39 22.7
138	Bg	3203	3203	3203	3203	2.665e+40 80.2	4.203e+39 12.6	3.086e+40 92.8
139	Bu	3214	3227	3214	3230
140	Au	3230	3230	3236	3230
141	Bu	3400	3400	3400	3401
142	Au	3401	3401	3404	3401
143	Bg	3404	3404	3404	3404	2.863e+40 86.1	4.617e+39 13.9	3.325e+40 100.0
144	Bg	3404	3404	3420	3404	1.224e+39 3.7	1.723e+39 5.2	2.947e+39 8.9

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥