- GLAUCOPHANE - []Na₂Mg₃Al₂Si₈O₂₂(OH)₂

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:	12	C2/m
Lattice parameters (Å):
Angles (°):

Symmetry (theoretical):

Space group:	12		C2/m
Lattice parameters (Å):	0.5292	0.5292		0.5292
Angles (°):	83.60	96.39		56.28

Cell contents:

Number of atoms:	41
Number of atom types:	6
Chemical composition:	0

Atomic positions (theoretical):

Mg:	0.0897	0.0897	0.5000
Al:	0.1782	0.1782	0.0000
Mg:	-0.0000	-0.0000	0.0000
Na:	0.2746	0.2746	0.5000
Si:	0.3745	0.8011	0.2937
Si:	0.4680	0.8815	0.8087
O:	0.2004	0.9821	0.2031
O:	0.2865	0.0554	0.7471
O:	0.1134	0.8866	0.7081
O:	0.6242	0.8875	0.8038
O:	0.4934	0.7746	0.0917
O:	0.4673	0.7796	0.5826
O:	0.3385	0.6615	0.2998
H:	0.2203	0.7797	0.7576
Si:	0.8011	0.3745	0.7063
Si:	0.8815	0.4680	0.1913
O:	0.9821	0.2004	0.7969
O:	0.0554	0.2865	0.2529
O:	0.8866	0.1134	0.2919
O:	0.8875	0.6242	0.1962
O:	0.7746	0.4934	0.9083
O:	0.7796	0.4673	0.4174
O:	0.6615	0.3385	0.7002
H:	0.7797	0.2203	0.2424
Mg:	0.9103	0.9103	0.5000
Al:	0.8218	0.8218	0.0000
Na:	0.7254	0.7254	0.5000
Si:	0.6255	0.1989	0.7063
Si:	0.5320	0.1185	0.1913
O:	0.7996	0.0179	0.7969
O:	0.7135	0.9446	0.2529
O:	0.3758	0.1125	0.1962
O:	0.5066	0.2254	0.9083
O:	0.5327	0.2204	0.4174
Si:	0.1989	0.6255	0.2937
Si:	0.1185	0.5320	0.8087
O:	0.0179	0.7996	0.2031
O:	0.9446	0.7135	0.7471
O:	0.1125	0.3758	0.8038
O:	0.2254	0.5066	0.0917
O:	0.2204	0.5327	0.5826

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	69	69	69	69	5.359e+36 0.0	7.369e+36 0.0	1.273e+37 0.0
5	Ag	109	109	109	109	1.529e+39 5.8	3.625e+38 1.4	1.892e+39 7.1
6	Au	115	115	115	115
7	Bu	118	119	118	119
8	Bg	122	122	122	122	9.756e+38 3.7	1.526e+39 5.8	2.502e+39 9.4
9	Bg	155	155	155	155	2.372e+37 0.1	3.835e+37 0.1	6.208e+37 0.2
10	Bu	156	159	156	159
11	Ag	160	160	160	160	8.141e+38 3.1	2.418e+37 0.1	8.383e+38 3.2
12	Bg	175	175	175	175	4.220e+38 1.6	6.554e+38 2.5	1.077e+39 4.1
13	Bu	175	177	175	176
14	Bu	183	183	183	183
15	Ag	183	183	183	184	8.397e+39 31.7	1.015e+39 3.8	9.413e+39 35.5
16	Au	193	193	195	193
17	Bg	195	195	196	195	4.730e+38 1.8	7.571e+38 2.9	1.230e+39 4.6
18	Bu	216	217	216	218
19	Ag	218	218	218	218	1.002e+40 37.8	9.691e+37 0.4	1.012e+40 38.2
20	Bg	220	220	220	220	4.085e+38 1.5	4.700e+38 1.8	8.784e+38 3.3
21	Bu	221	221	221	221
22	Au	226	226	228	226
23	Au	230	230	230	230
24	Ag	234	234	234	234	2.581e+39 9.7	1.527e+39 5.8	4.108e+39 15.5
25	Bu	248	251	248	248
26	Au	251	251	251	251
27	Bu	252	252	252	252
28	Bg	255	255	255	255	7.316e+37 0.3	1.170e+38 0.4	1.902e+38 0.7
29	Ag	258	258	258	258	1.835e+39 6.9	7.215e+37 0.3	1.907e+39 7.2
30	Bg	260	260	260	260	3.327e+38 1.3	3.650e+38 1.4	6.977e+38 2.6
31	Bu	292	293	292	292
32	Ag	294	294	294	294	4.772e+37 0.2	3.758e+37 0.1	8.529e+37 0.3
33	Bu	298	299	298	300
34	Au	301	301	305	301
35	Bg	306	306	306	306	1.845e+38 0.7	1.317e+38 0.5	3.161e+38 1.2
36	Ag	307	307	307	307	5.283e+38 2.0	1.934e+38 0.7	7.216e+38 2.7
37	Bg	310	310	310	310	1.819e+37 0.1	1.959e+37 0.1	3.778e+37 0.1
38	Au	310	310	311	310
39	Ag	321	321	321	321	5.909e+38 2.2	1.905e+38 0.7	7.814e+38 2.9
40	Au	328	328	328	328	6.282e+37 0.2	7.313e+37 0.3	1.360e+38 0.5
41	Bg	328	328	330	328	1.444e+38 0.5	1.681e+38 0.6	3.125e+38 1.2
42	Ag	334	334	334	334	2.567e+39 9.7	1.992e+38 0.8	2.766e+39 10.4
43	Bu	336	336	336	336
44	Ag	341	341	341	341	1.822e+39 6.9	7.006e+37 0.3	1.892e+39 7.1
45	Bg	350	350	350	350	3.156e+38 1.2	5.317e+38 2.0	8.473e+38 3.2
46	Au	354	354	355	354
47	Bu	355	356	355	356
48	Ag	358	358	358	358	4.595e+38 1.7	1.274e+38 0.5	5.869e+38 2.2
49	Bg	368	368	368	368	3.712e+38 1.4	5.364e+38 2.0	9.076e+38 3.4
50	Bu	371	371	371	371
51	Au	374	374	375	374
52	Bu	375	379	376	375
53	Ag	383	383	383	383	8.009e+39 30.2	2.497e+38 0.9	8.259e+39 31.2
54	Bg	383	383	383	383	3.869e+38 1.5	6.439e+38 2.4	1.031e+39 3.9
55	Bg	386	386	386	386	2.402e+38 0.9	2.656e+38 1.0	5.058e+38 1.9
56	Bu	388	388	388	395
57	Au	395	395	395	398
58	Ag	400	400	400	400	2.662e+39 10.0	3.428e+37 0.1	2.696e+39 10.2
59	Bu	402	404	402	404
60	Au	409	409	414	409
61	Bg	414	414	416	414	1.461e+38 0.6	1.604e+38 0.6	3.065e+38 1.2
62	Bu	419	423	419	421
63	Ag	423	427	423	423	2.446e+39 9.2	1.561e+38 0.6	2.602e+39 9.8
64	Bu	434	436	434	436
65	Au	436	446	436	440
66	Au	446	449	449	446
67	Ag	449	459	451	449	1.662e+38 0.6	8.303e+37 0.3	2.492e+38 0.9
68	Bg	459	468	459	459	1.131e+38 0.4	1.838e+38 0.7	2.969e+38 1.1
69	Au	468	472	476	468
70	Bu	476	476	488	488
71	Ag	488	488	499	496	1.196e+39 4.5	2.858e+38 1.1	1.481e+39 5.6
72	Bu	499	499	499	499
73	Bg	499	513	511	515	1.803e+38 0.7	2.158e+38 0.8	3.960e+38 1.5
74	Au	515	515	517	517
75	Bg	517	517	524	524	2.465e+38 0.9	4.151e+38 1.6	6.616e+38 2.5
76	Ag	524	524	527	524	3.068e+38 1.2	1.921e+38 0.7	4.989e+38 1.9
77	Bu	527	530	529	530
78	Au	531	531	536	531
79	Bu	536	536	540	541
80	Bg	541	541	541	545	3.039e+38 1.1	4.942e+38 1.9	7.981e+38 3.0
81	Au	545	545	547	547
82	Bg	547	547	557	554	1.406e+38 0.5	1.650e+38 0.6	3.056e+38 1.2
83	Ag	557	557	566	557	3.287e+39 12.4	1.974e+38 0.7	3.485e+39 13.2
84	Bu	566	588	586	607
85	Ag	610	610	610	610	2.701e+39 10.2	1.715e+38 0.6	2.873e+39 10.8
86	Bu	641	642	641	648
87	Ag	659	659	659	659	1.359e+40 51.3	8.240e+38 3.1	1.441e+40 54.4
88	Bu	662	662	662	664
89	Bg	664	664	664	666	3.458e+38 1.3	4.073e+38 1.5	7.531e+38 2.8
90	Au	666	666	674	666
91	Ag	674	674	676	674	2.557e+40 96.5	9.239e+38 3.5	2.650e+40 100.0
92	Au	677	677	687	677
93	Bg	687	687	691	687	1.139e+39 4.3	1.463e+39 5.5	2.602e+39 9.8
94	Bu	733	734	733	733
95	Ag	744	744	744	744	1.867e+39 7.0	2.130e+38 0.8	2.080e+39 7.9
96	Au	769	769	769	769
97	Bg	782	782	782	782	9.346e+38 3.5	1.574e+39 5.9	2.509e+39 9.5
98	Ag	790	790	790	790	1.932e+39 7.3	2.140e+37 0.1	1.953e+39 7.4
99	Bu	792	793	792	806
100	Au	883	883	888	883
101	Bg	896	896	896	896	1.032e+38 0.4	1.556e+38 0.6	2.588e+38 1.0
102	Bg	897	897	897	897	1.822e+38 0.7	2.553e+38 1.0	4.375e+38 1.7
103	Ag	898	898	898	898	1.242e+39 4.7	1.736e+38 0.7	1.416e+39 5.3
104	Bu	908	915	908	908
105	Bu	923	978	923	925
106	Au	978	992	1001	978
107	Ag	1006	1006	1006	1006	1.662e+39 6.3	1.247e+39 4.7	2.908e+39 11.0
108	Bg	1009	1009	1009	1009	1.368e+37 0.1	1.881e+37 0.1	3.249e+37 0.1
109	Bu	1010	1012	1010	1012
110	Au	1012	1013	1014	1015
111	Ag	1015	1015	1015	1027	1.865e+39 7.0	1.286e+39 4.9	3.150e+39 11.9
112	Bg	1027	1027	1027	1032	5.807e+38 2.2	8.845e+38 3.3	1.465e+39 5.5
113	Bu	1033	1043	1033	1043
114	Ag	1043	1065	1043	1065	1.299e+40 49.0	9.718e+38 3.7	1.396e+40 52.7
115	Au	1065	1070	1070	1070
116	Bg	1070	1084	1071	1091	1.611e+38 0.6	1.847e+38 0.7	3.458e+38 1.3
117	Bu	1092	1093	1092	1093
118	Au	1093	1095	1114	1114
119	Ag	1114	1114	1119	1119	1.691e+39 6.4	3.972e+37 0.1	1.731e+39 6.5
120	Bg	1119	1119	1153	1139	2.393e+37 0.1	3.003e+37 0.1	5.396e+37 0.2
121	Au	1156	1156	1192	1156
122	Ag	3658	3658	3658	3658	1.752e+40 66.1	8.575e+38 3.2	1.838e+40 69.4
123	Bu	3658	3659	3658	3658

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥

I Total

You can define the size of the supercell for the visualization of the vibration.

Normalized

Raw

Options for intensity.

Nx:
Ny:
Nz:

- GLAUCOPHANE - []Na2Mg3Al2Si8O22(OH)2