- GLAUCOPHANE - []Na₂Mg₃Al₂Si₈O₂₂(OH)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 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:	12		C2/m
Lattice parameters (Å):	9.5310	17.7590		5.3030
Angles (°):	90	103.59		90

Symmetry (theoretical):

Space group:	12		C2/m
Lattice parameters (Å):	9.8753	9.8753		5.2226
Angles (°):	83.58	96.41		56.31

Cell contents:

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

Atomic positions (theoretical):

Mg:	0.0898	0.0898	0.5000
Al:	0.1782	0.1782	0.0000
Mg:	0.0000	0.0000	0.0000
Na:	0.2748	0.2748	0.5000
Si:	0.3743	0.8012	0.2939
Si:	0.4679	0.8815	0.8088
O:	0.2004	0.9822	0.2032
O:	0.2865	0.0555	0.7472
O:	0.1134	0.8866	0.7081
O:	0.6242	0.8875	0.8037
O:	0.4934	0.7748	0.0922
O:	0.4669	0.7796	0.5830
O:	0.3384	0.6616	0.2995
H:	0.2202	0.7798	0.7578
Si:	0.8012	0.3743	0.7061
Si:	0.8815	0.4679	0.1912
O:	0.9822	0.2004	0.7968
O:	0.0555	0.2865	0.2528
O:	0.8866	0.1134	0.2919
O:	0.8875	0.6242	0.1963
O:	0.7748	0.4934	0.9078
O:	0.7796	0.4669	0.4170
O:	0.6616	0.3384	0.7005
H:	0.7798	0.2202	0.2422
Mg:	0.9102	0.9102	0.5000
Al:	0.8218	0.8218	0.0000
Na:	0.7252	0.7252	0.5000
Si:	0.6257	0.1988	0.7061
Si:	0.5321	0.1185	0.1912
O:	0.7996	0.0178	0.7968
O:	0.7135	0.9445	0.2528
O:	0.3758	0.1125	0.1963
O:	0.5066	0.2252	0.9078
O:	0.5331	0.2204	0.4170
Si:	0.1988	0.6257	0.2939
Si:	0.1185	0.5321	0.8088
O:	0.0178	0.7996	0.2032
O:	0.9445	0.7135	0.7472
O:	0.1125	0.3758	0.8037
O:	0.2252	0.5066	0.0922
O:	0.2204	0.5331	0.5830

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	5.292e+36 0.0	7.277e+36 0.0	1.257e+37 0.0
5	Ag	109	109	109	109	1.516e+39 5.7	3.581e+38 1.4	1.874e+39 7.1
6	Bu	115	115	115	115
7	Au	119	119	119	119
8	Bg	122	122	122	122	9.815e+38 3.7	1.535e+39 5.8	2.517e+39 9.5
9	Bg	155	155	155	155	2.372e+37 0.1	3.834e+37 0.1	6.206e+37 0.2
10	Au	156	158	156	159
11	Ag	160	160	160	160	8.263e+38 3.1	2.410e+37 0.1	8.504e+38 3.2
12	Bg	175	175	175	175	4.225e+38 1.6	6.573e+38 2.5	1.080e+39 4.1
13	Au	175	177	175	176
14	Au	183	183	183	183
15	Ag	183	183	183	184	8.300e+39 31.5	1.005e+39 3.8	9.305e+39 35.3
16	Bu	193	193	195	193
17	Bg	195	195	196	195	4.642e+38 1.8	7.422e+38 2.8	1.206e+39 4.6
18	Au	216	217	216	218
19	Ag	218	218	218	218	1.027e+40 38.9	9.148e+37 0.3	1.036e+40 39.3
20	Bg	220	220	220	220	4.064e+38 1.5	4.675e+38 1.8	8.739e+38 3.3
21	Au	221	221	221	222
22	Bu	225	225	228	225
23	Bu	230	230	230	230
24	Ag	234	234	234	234	2.507e+39 9.5	1.537e+39 5.8	4.044e+39 15.3
25	Au	248	251	248	248
26	Au	251	251	251	251
27	Au	252	252	252	252
28	Bg	255	255	255	255	7.432e+37 0.3	1.167e+38 0.4	1.910e+38 0.7
29	Ag	258	258	258	258	1.814e+39 6.9	7.337e+37 0.3	1.887e+39 7.2
30	Bg	260	260	260	260	3.303e+38 1.3	3.640e+38 1.4	6.944e+38 2.6
31	Au	292	293	292	292
32	Ag	293	293	293	293	4.870e+37 0.2	3.750e+37 0.1	8.620e+37 0.3
33	Au	298	298	298	299
34	Bu	302	302	305	302
35	Ag	306	306	306	306	3.114e+38 1.2	1.474e+38 0.6	4.588e+38 1.7
36	Ag	306	306	306	306	3.921e+38 1.5	1.792e+38 0.7	5.713e+38 2.2
37	Bg	309	309	309	309	1.692e+37 0.1	1.804e+37 0.1	3.497e+37 0.1
38	Bu	310	310	311	310
39	Ag	321	321	321	321	5.917e+38 2.2	1.929e+38 0.7	7.846e+38 3.0
40	Bu	328	328	328	328
41	Bg	328	328	330	328	2.079e+38 0.8	2.420e+38 0.9	4.499e+38 1.7
42	Ag	333	333	333	333	2.567e+39 9.7	1.997e+38 0.8	2.767e+39 10.5
43	Au	336	336	336	336
44	Ag	341	341	341	341	1.815e+39 6.9	6.935e+37 0.3	1.885e+39 7.1
45	Bg	350	350	350	350	3.210e+38 1.2	5.406e+38 2.0	8.616e+38 3.3
46	Bu	354	354	355	354
47	Au	355	356	355	356
48	Ag	358	358	358	358	4.484e+38 1.7	1.285e+38 0.5	5.769e+38 2.2
49	Bg	368	368	368	368	3.689e+38 1.4	5.338e+38 2.0	9.027e+38 3.4
50	Au	371	371	371	371
51	Bu	373	373	375	373
52	Au	375	379	375	375
53	Ag	383	383	383	383	8.094e+39 30.7	2.511e+38 1.0	8.345e+39 31.6
54	Bg	383	383	383	383	3.815e+38 1.4	6.368e+38 2.4	1.018e+39 3.9
55	Bg	386	386	386	386	2.518e+38 1.0	2.810e+38 1.1	5.328e+38 2.0
56	Au	388	388	388	395
57	Bu	395	395	395	398
58	Ag	400	400	400	400	2.654e+39 10.1	3.440e+37 0.1	2.689e+39 10.2
59	Au	401	404	401	404
60	Bu	409	409	414	409
61	Bg	414	414	416	414	1.436e+38 0.5	1.577e+38 0.6	3.012e+38 1.1
62	Au	419	422	419	421
63	Ag	422	427	422	422	2.451e+39 9.3	1.577e+38 0.6	2.608e+39 9.9
64	Au	434	436	434	436
65	Bu	436	447	436	440
66	Bu	447	449	449	447
67	Ag	449	459	451	449	1.671e+38 0.6	8.259e+37 0.3	2.497e+38 0.9
68	Bg	459	468	459	459	1.125e+38 0.4	1.827e+38 0.7	2.952e+38 1.1
69	Bu	468	472	476	468
70	Au	476	476	488	488
71	Ag	488	488	499	496	1.188e+39 4.5	2.854e+38 1.1	1.474e+39 5.6
72	Bg	499	499	499	499
73	Bg	499	513	511	515	1.792e+38 0.7	2.144e+38 0.8	3.936e+38 1.5
74	Bu	515	515	517	517
75	Bg	517	517	524	524	2.482e+38 0.9	4.180e+38 1.6	6.662e+38 2.5
76	Ag	524	524	527	524	3.114e+38 1.2	1.922e+38 0.7	5.036e+38 1.9
77	Au	527	530	529	530
78	Bu	531	531	536	531
79	Au	536	536	540	541
80	Bg	541	541	541	545	3.060e+38 1.2	4.976e+38 1.9	8.036e+38 3.0
81	Bu	545	545	547	547
82	Bg	547	547	557	554	1.398e+38 0.5	1.648e+38 0.6	3.046e+38 1.2
83	Ag	557	557	567	557	3.285e+39 12.5	1.970e+38 0.7	3.482e+39 13.2
84	Au	567	588	586	607
85	Ag	610	610	610	610	2.710e+39 10.3	1.707e+38 0.6	2.881e+39 10.9
86	Au	642	642	642	648
87	Ag	659	659	659	659	1.379e+40 52.3	8.169e+38 3.1	1.461e+40 55.4
88	Au	662	662	662	664
89	Bg	664	664	664	666	3.467e+38 1.3	4.094e+38 1.6	7.561e+38 2.9
90	Bu	666	666	674	667
91	Ag	674	674	676	674	2.545e+40 96.5	9.273e+38 3.5	2.638e+40 100.0
92	Bu	677	677	687	677
93	Bg	687	687	691	687	1.139e+39 4.3	1.466e+39 5.6	2.605e+39 9.9
94	Au	733	734	733	733
95	Ag	744	744	744	744	1.836e+39 7.0	2.138e+38 0.8	2.050e+39 7.8
96	Bu	768	768	769	768
97	Bg	781	781	781	781	9.385e+38 3.6	1.581e+39 6.0	2.519e+39 9.5
98	Ag	789	789	789	789	1.894e+39 7.2	2.030e+37 0.1	1.915e+39 7.3
99	Au	792	793	792	806
100	Bu	883	883	888	883
101	Bg	896	896	896	896	1.872e+38 0.7	2.770e+38 1.1	4.642e+38 1.8
102	Bg	897	897	897	897	1.010e+38 0.4	1.389e+38 0.5	2.399e+38 0.9
103	Ag	898	898	898	898	1.269e+39 4.8	1.763e+38 0.7	1.446e+39 5.5
104	Au	908	914	908	908
105	Au	923	978	923	926
106	Bu	978	992	1001	978
107	Ag	1006	1006	1006	1006	1.638e+39 6.2	1.228e+39 4.7	2.866e+39 10.9
108	Bg	1009	1009	1009	1009	1.371e+37 0.1	1.981e+37 0.1	3.352e+37 0.1
109	Au	1010	1012	1010	1012
110	Bu	1012	1013	1013	1015
111	Ag	1015	1015	1015	1026	1.838e+39 7.0	1.297e+39 4.9	3.135e+39 11.9
112	Bg	1026	1026	1026	1031	5.852e+38 2.2	8.917e+38 3.4	1.477e+39 5.6
113	Au	1032	1043	1032	1043
114	Ag	1043	1064	1043	1064	1.303e+40 49.4	9.766e+38 3.7	1.401e+40 53.1
115	Bu	1064	1070	1070	1070
116	Bg	1070	1084	1071	1091	1.591e+38 0.6	1.828e+38 0.7	3.420e+38 1.3
117	Au	1091	1093	1091	1093
118	Bu	1093	1095	1114	1114
119	Ag	1114	1114	1119	1119	1.686e+39 6.4	3.929e+37 0.1	1.725e+39 6.5
120	Bg	1119	1119	1153	1138	2.452e+37 0.1	3.100e+37 0.1	5.551e+37 0.2
121	Bu	1156	1156	1192	1156
122	Ag	3658	3658	3658	3658	1.751e+40 66.4	8.541e+38 3.2	1.837e+40 69.6
123	Au	3658	3659	3658	3658

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥