- GIBBSITE - Al(OH)₃

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):	8.7420	5.1120		9.8010
Angles (°):	90.0	94.5		90.0

Symmetry (theoretical):

Space group:	14		P2_1/c
Lattice parameters (Å):	8.7963	5.0684		9.7977
Angles (°):	90.0	91.7		90.0

Cell contents:

Number of atoms:	56
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Al:	0.1654	0.5396	0.9964
Al:	0.3355	0.0329	0.9964
O:	0.1866	0.2300	0.8881
O:	0.6766	0.6449	0.9017
O:	0.5070	0.1261	0.8970
O:	0.9817	0.6317	0.8964
O:	0.2943	0.7330	0.8947
O:	0.8253	0.1383	0.8985
H:	0.0886	0.1426	0.8758
H:	0.5839	0.5374	0.9011
H:	0.5057	0.1100	0.7965
H:	0.9476	0.8167	0.8904
H:	0.2924	0.7343	0.7937
H:	0.8117	0.1538	0.7982
Al:	0.3346	0.0396	0.5036
Al:	0.1645	0.5329	0.5036
O:	0.3134	0.7300	0.6119
O:	0.8234	0.1449	0.5983
O:	0.9930	0.6261	0.6030
O:	0.5183	0.1317	0.6036
O:	0.2057	0.2330	0.6053
O:	0.6747	0.6383	0.6015
H:	0.4114	0.6426	0.6242
H:	0.9161	0.0374	0.5989
H:	0.9943	0.6100	0.7035
H:	0.5524	0.3167	0.6096
H:	0.2076	0.2343	0.7063
H:	0.6883	0.6538	0.7018
Al:	0.8346	0.4604	0.0036
Al:	0.6645	0.9671	0.0036
O:	0.8134	0.7700	0.1119
O:	0.3234	0.3551	0.0983
O:	0.4930	0.8739	0.1030
O:	0.0183	0.3683	0.1036
O:	0.7057	0.2670	0.1053
O:	0.1747	0.8617	0.1015
H:	0.9114	0.8574	0.1242
H:	0.4161	0.4626	0.0989
H:	0.4943	0.8900	0.2035
H:	0.0524	0.1833	0.1096
H:	0.7076	0.2657	0.2063
H:	0.1883	0.8462	0.2018
Al:	0.6654	0.9604	0.4964
Al:	0.8355	0.4671	0.4964
O:	0.6866	0.2700	0.3881
O:	0.1766	0.8551	0.4017
O:	0.0070	0.3739	0.3970
O:	0.4817	0.8683	0.3964
O:	0.7943	0.7670	0.3947
O:	0.3253	0.3617	0.3985
H:	0.5886	0.3574	0.3758
H:	0.0839	0.9626	0.4011
H:	0.0057	0.3900	0.2965
H:	0.4476	0.6833	0.3904
H:	0.7924	0.7657	0.2937
H:	0.3117	0.3462	0.2982

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	Bu	62	62	62	62
5	Au	66	66	66	66
6	Bu	103	103	103	103
7	Ag	107	107	107	107	1.307e+39 0.6	8.156e+38 0.4	2.122e+39 0.9
8	Bg	115	115	115	115	8.149e+37 0.0	1.022e+38 0.0	1.837e+38 0.1
9	Bg	139	139	139	139	5.768e+37 0.0	8.979e+37 0.0	1.475e+38 0.1
10	Ag	151	151	151	151	8.352e+38 0.4	3.322e+38 0.1	1.167e+39 0.5
11	Bu	157	157	157	157
12	Au	165	165	165	169
13	Bg	215	215	215	215	1.129e+38 0.0	1.223e+38 0.1	2.352e+38 0.1
14	Bu	217	217	217	217
15	Au	218	224	218	221
16	Ag	224	224	224	224	8.947e+38 0.4	4.300e+38 0.2	1.325e+39 0.6
17	Bg	229	229	229	229	2.946e+38 0.1	3.405e+38 0.1	6.351e+38 0.3
18	Au	232	233	232	232
19	Ag	233	234	233	233	4.734e+38 0.2	2.635e+38 0.1	7.370e+38 0.3
20	Bu	234	238	234	234
21	Ag	239	239	239	239	9.293e+38 0.4	8.003e+37 0.0	1.009e+39 0.4
22	Bg	244	244	244	244	1.259e+38 0.1	1.371e+38 0.1	2.629e+38 0.1
23	Ag	247	247	247	247	3.461e+39 1.5	5.494e+38 0.2	4.010e+39 1.7
24	Bg	250	250	250	250	6.939e+37 0.0	9.541e+37 0.0	1.648e+38 0.1
25	Bu	261	261	261	261
26	Au	267	267	267	268
27	Bg	272	272	272	272	2.654e+37 0.0	4.417e+37 0.0	7.071e+37 0.0
28	Au	272	273	272	273
29	Bu	273	273	276	273
30	Bg	276	276	276	276	1.994e+38 0.1	2.741e+38 0.1	4.735e+38 0.2
31	Ag	280	280	280	280	5.831e+38 0.3	3.757e+38 0.2	9.588e+38 0.4
32	Ag	286	286	286	286	4.869e+39 2.1	1.892e+39 0.8	6.761e+39 2.9
33	Bu	288	288	288	288
34	Au	293	293	293	293
35	Ag	302	302	302	302	9.528e+38 0.4	4.367e+38 0.2	1.389e+39 0.6
36	Bu	309	309	310	309
37	Au	313	313	313	313
38	Bg	313	314	313	314	1.184e+37 0.0	1.627e+37 0.0	2.811e+37 0.0
39	Ag	321	321	321	321	1.831e+39 0.8	1.375e+39 0.6	3.205e+39 1.4
40	Bu	328	328	329	328
41	Bg	329	329	333	329	3.169e+38 0.1	5.011e+38 0.2	8.180e+38 0.4
42	Au	334	336	334	339
43	Ag	339	339	339	340	5.189e+38 0.2	3.011e+38 0.1	8.201e+38 0.4
44	Bu	342	342	345	342
45	Bg	345	345	346	345	2.862e+38 0.1	3.502e+38 0.2	6.364e+38 0.3
46	Au	346	354	349	353
47	Ag	355	355	355	355	1.343e+39 0.6	6.047e+38 0.3	1.948e+39 0.8
48	Bg	360	360	360	360	1.238e+39 0.5	1.533e+39 0.7	2.771e+39 1.2
49	Bu	378	378	380	378
50	Au	380	380	381	383
51	Au	388	388	388	389
52	Ag	389	389	389	389	9.858e+38 0.4	4.922e+38 0.2	1.478e+39 0.6
53	Bg	392	392	392	392	7.369e+37 0.0	1.239e+38 0.1	1.976e+38 0.1
54	Bu	395	395	407	395
55	Ag	414	414	414	414	3.379e+38 0.1	2.571e+38 0.1	5.950e+38 0.3
56	Au	415	415	415	415	2.115e+38 0.1	1.744e+38 0.1	3.859e+38 0.2
57	Bg	416	416	416	416	1.796e+39 0.8	1.113e+39 0.5	2.909e+39 1.3
58	Bu	416	416	416	416
59	Bu	416	419	417	419
60	Au	419	426	419	426
61	Bu	426	427	427	427
62	Bg	427	429	427	428	1.606e+38 0.1	2.545e+38 0.1	4.151e+38 0.2
63	Bg	431	431	431	431	5.519e+37 0.0	6.536e+37 0.0	1.206e+38 0.1
64	Ag	438	438	438	438	8.671e+37 0.0	5.382e+37 0.0	1.405e+38 0.1
65	Ag	453	453	453	453	1.069e+38 0.0	1.483e+37 0.0	1.217e+38 0.1
66	Au	455	458	455	458
67	Bg	458	459	458	458	4.425e+37 0.0	5.478e+37 0.0	9.903e+37 0.0
68	Bu	459	470	469	459
69	Au	475	475	475	475
70	Ag	475	476	475	477	1.333e+40 5.7	6.879e+38 0.3	1.402e+40 6.0
71	Bg	481	481	481	481	8.624e+37 0.0	1.120e+38 0.0	1.982e+38 0.1
72	Bu	483	483	487	483
73	Au	487	487	487	487
74	Bg	487	499	491	491	6.319e+37 0.0	1.015e+38 0.0	1.647e+38 0.1
75	Bu	499	502	502	499
76	Bu	502	503	504	502
77	Ag	504	504	511	504	2.198e+40 9.5	3.121e+37 0.0	2.201e+40 9.5
78	Ag	511	511	511	511	5.056e+38 0.2	1.648e+38 0.1	6.704e+38 0.3
79	Bg	511	511	515	511	1.545e+37 0.0	2.124e+37 0.0	3.669e+37 0.0
80	Au	515	524	524	517
81	Ag	524	524	525	524	4.681e+39 2.0	5.816e+38 0.3	5.263e+39 2.3
82	Bg	525	525	525	525	5.095e+37 0.0	7.860e+37 0.0	1.295e+38 0.1
83	Bu	526	526	528	526
84	Au	528	541	541	529
85	Au	551	554	551	554
86	Bg	554	555	554	557	2.848e+38 0.1	4.625e+38 0.2	7.473e+38 0.3
87	Bu	557	557	557	562
88	Ag	562	562	562	566	2.043e+40 8.8	7.789e+37 0.0	2.051e+40 8.8
89	Au	576	579	576	577
90	Bu	579	581	584	579
91	Bg	584	584	584	584	1.129e+38 0.0	1.454e+38 0.1	2.583e+38 0.1
92	Ag	584	584	602	584	2.395e+38 0.1	1.218e+38 0.1	3.614e+38 0.2
93	Ag	606	606	606	606	4.017e+39 1.7	2.199e+38 0.1	4.237e+39 1.8
94	Bu	609	609	610	609
95	Au	612	628	612	628
96	Bg	628	637	628	649	5.735e+37 0.0	7.009e+37 0.0	1.274e+38 0.1
97	Ag	649	649	649	653	1.233e+39 0.5	5.752e+38 0.2	1.808e+39 0.8
98	Au	654	658	654	658
99	Bg	658	662	658	674	3.271e+38 0.1	5.508e+38 0.2	8.780e+38 0.4
100	Bu	692	692	700	692
101	Au	719	732	719	725
102	Ag	751	751	751	751	5.105e+38 0.2	1.956e+38 0.1	7.061e+38 0.3
103	Bu	754	754	757	754
104	Au	757	761	768	768
105	Bg	768	768	781	789	5.221e+38 0.2	8.739e+38 0.4	1.396e+39 0.6
106	Bu	793	793	794	793
107	Bg	814	814	814	814	1.295e+38 0.1	1.385e+38 0.1	2.680e+38 0.1
108	Au	815	818	815	818
109	Ag	818	825	818	825	1.140e+39 0.5	7.652e+38 0.3	1.905e+39 0.8
110	Ag	828	828	828	828	3.683e+39 1.6	2.747e+39 1.2	6.430e+39 2.8
111	Bu	833	833	834	833
112	Bg	834	834	836	834	2.649e+39 1.1	3.962e+39 1.7	6.611e+39 2.8
113	Ag	836	836	839	836	2.287e+39 1.0	1.795e+39 0.8	4.082e+39 1.8
114	Bg	852	852	852	852	7.646e+38 0.3	1.026e+39 0.4	1.790e+39 0.8
115	Bu	854	854	856	854
116	Au	856	870	864	870
117	Bu	870	871	888	877
118	Ag	888	888	898	888	3.756e+38 0.2	2.163e+38 0.1	5.919e+38 0.3
119	Bg	898	898	906	898	5.619e+38 0.2	7.588e+38 0.3	1.321e+39 0.6
120	Au	909	911	909	910
121	Ag	912	912	912	912	1.498e+39 0.6	1.151e+39 0.5	2.650e+39 1.1
122	Bu	919	919	922	919
123	Au	923	937	923	924
124	Bg	938	938	938	938	7.459e+38 0.3	9.619e+38 0.4	1.708e+39 0.7
125	Bu	944	944	946	944
126	Ag	987	987	987	987	2.575e+39 1.1	8.554e+38 0.4	3.430e+39 1.5
127	Bg	989	989	989	989	2.671e+38 0.1	4.312e+38 0.2	6.983e+38 0.3
128	Au	1000	1001	1000	1001
129	Bu	1007	1007	1010	1007
130	Ag	1010	1010	1016	1010	9.491e+38 0.4	6.577e+38 0.3	1.607e+39 0.7
131	Bu	1021	1021	1024	1021
132	Ag	1034	1034	1034	1034	4.767e+39 2.1	1.341e+39 0.6	6.108e+39 2.6
133	Au	1053	1055	1053	1054
134	Bg	1055	1059	1055	1055	6.886e+38 0.3	8.138e+38 0.4	1.502e+39 0.6
135	Au	1061	1068	1061	1062
136	Ag	1068	1071	1068	1068	3.285e+38 0.1	1.374e+38 0.1	4.659e+38 0.2
137	Bu	1071	1071	1071	1071	5.609e+37 0.0	9.443e+37 0.0	1.505e+38 0.1
138	Bg	1071	1075	1075	1071	7.574e+37 0.0	1.275e+38 0.1	2.032e+38 0.1
139	Au	1075	1085	1085	1076
140	Bg	1085	1089	1089	1085	1.192e+38 0.1	1.284e+38 0.1	2.476e+38 0.1
141	Ag	1089	1107	1101	1089	3.703e+38 0.2	1.495e+38 0.1	5.198e+38 0.2
142	Bu	1107	1110	1109	1107
143	Bg	1136	1136	1136	1136	8.524e+37 0.0	1.434e+38 0.1	2.286e+38 0.1
144	Au	1138	1139	1138	1138
145	Ag	3224	3224	3224	3224	9.126e+40 39.3	1.929e+40 8.3	1.105e+41 47.6
146	Bu	3225	3225	3225	3225
147	Bg	3247	3247	3247	3247	1.604e+38 0.1	2.611e+38 0.1	4.215e+38 0.2
148	Au	3249	3250	3249	3262
149	Bu	3262	3262	3262	3262	2.249e+38 0.1	2.321e+37 0.0	2.481e+38 0.1
150	Ag	3262	3262	3263	3264	2.107e+41 90.6	2.175e+40 9.4	2.325e+41 100.0
151	Bg	3266	3266	3266	3266	2.925e+39 1.3	3.979e+39 1.7	6.904e+39 3.0
152	Au	3270	3271	3270	3271
153	Bu	3287	3287	3289	3287
154	Ag	3299	3299	3299	3299	5.477e+40 23.6	3.166e+39 1.4	5.793e+40 24.9
155	Au	3301	3301	3301	3343
156	Bg	3343	3343	3343	3347	7.498e+39 3.2	9.354e+39 4.0	1.685e+40 7.2
157	Ag	3348	3348	3348	3348	3.097e+40 13.3	2.287e+40 9.8	5.385e+40 23.2
158	Au	3348	3350	3348	3350
159	Bu	3350	3351	3364	3387
160	Bg	3387	3387	3387	3389	2.460e+38 0.1	2.689e+38 0.1	5.150e+38 0.2
161	Ag	3456	3456	3456	3456	3.126e+40 13.4	7.097e+39 3.1	3.835e+40 16.5
162	Bg	3456	3456	3456	3456	2.822e+40 12.1	8.038e+39 3.5	3.626e+40 15.6
163	Au	3460	3461	3460	3460
164	Bu	3461	3466	3468	3461
165	Bg	3560	3560	3560	3560	2.963e+39 1.3	3.721e+39 1.6	6.684e+39 2.9
166	Ag	3560	3560	3560	3560	6.526e+40 28.1	7.723e+39 3.3	7.298e+40 31.4
167	Au	3563	3565	3563	3563
168	Bu	3565	3570	3566	3565

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.

Single Crystal Raman spectra

Single crystal Raman spectrum

The Raman measurements performed on single crystals employ polarized lasers and allow for the selection of specific elements of the individual Raman tensors of the Raman-active modes.

By convention, in the following we assume a measurement as X(XZ)Z, i.e. incident laser polarized along the X axis, emergent light polarized along the Z axis. If the crystal is aligned with the xyz reference frame, we sample the α_xz element. As you rotate the crystal you can sample other entries of the Raman tensor or various linear combineations.