- 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.

Dielectric Properties

We define:

The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z):

Al:	2.8684	0.0148	0.0534
	0.0681	3.0238	-0.0071
	0.0345	-0.0238	2.4830
Eig. Value:	2.8637	3.0342	2.4773
Al:	3.0444	0.0073	-0.0301
	-0.0562	2.8775	0.0084
	0.0289	0.0224	2.5363
Eig. Value:	3.0479	2.8747	2.5356
O:	-1.2441	0.1823	-0.0479
	0.2160	-1.3809	-0.0386
	-0.0121	-0.0792	-1.6198
Eig. Value:	-1.0953	-1.5148	-1.6347
O:	-1.3065	0.1461	-0.1471
	0.0824	-1.6021	-0.1026
	-0.1362	-0.0809	-1.4808
Eig. Value:	-1.1780	-1.6568	-1.5547
O:	-1.6372	-0.0548	0.0699
	0.0111	-1.2755	0.1651
	0.0458	0.1404	-1.6006
Eig. Value:	-1.5861	-1.2150	-1.7121
O:	-1.5623	0.0908	-0.0261
	0.0549	-1.4044	0.1683
	0.0378	0.1400	-1.5308
Eig. Value:	-1.5606	-1.2861	-1.6508
O:	-1.3410	-0.1790	0.1916
	-0.1977	-1.4909	-0.0752
	0.1658	-0.0382	-1.7406
Eig. Value:	-1.1573	-1.6055	-1.8097
O:	-1.4545	-0.0134	0.1738
	-0.0199	-1.6221	-0.1058
	0.1300	-0.0810	-1.5193
Eig. Value:	-1.3143	-1.5803	-1.7013
H:	0.5488	-0.0140	-0.0303
	-0.0375	0.4020	-0.0203
	-0.0570	-0.0190	0.3985
Eig. Value:	0.5630	0.4194	0.3668
H:	0.4895	0.0666	0.0067
	0.0897	0.6695	0.0130
	-0.0130	-0.0075	0.3787
Eig. Value:	0.4605	0.6987	0.3785
H:	0.3681	0.0178	-0.0573
	0.0119	0.3452	-0.0348
	-0.0550	-0.0257	1.0687
Eig. Value:	0.3696	0.3379	1.0745
H:	0.5129	-0.2414	-0.0005
	-0.2039	0.7470	-0.0025
	-0.0111	0.0196	0.3730
Eig. Value:	0.3784	0.8817	0.3727
H:	0.3650	0.0175	-0.1447
	0.0156	0.3615	0.0271
	-0.1183	0.0193	1.2459
Eig. Value:	0.3323	0.3745	1.2656
H:	0.3485	-0.0055	-0.0113
	-0.0022	0.3493	-0.0085
	-0.0400	0.0047	1.0079
Eig. Value:	0.3444	0.3524	1.0089
Al:	2.8684	-0.0148	0.0534
	-0.0681	3.0238	0.0071
	0.0345	0.0238	2.4830
Eig. Value:	2.8637	3.0342	2.4773
Al:	3.0444	-0.0073	-0.0301
	0.0562	2.8775	-0.0084
	0.0289	-0.0224	2.5363
Eig. Value:	3.0479	2.8747	2.5356
O:	-1.2441	-0.1823	-0.0479
	-0.2160	-1.3809	0.0386
	-0.0121	0.0792	-1.6198
Eig. Value:	-1.0953	-1.5148	-1.6347
O:	-1.3065	-0.1461	-0.1471
	-0.0824	-1.6021	0.1026
	-0.1362	0.0809	-1.4808
Eig. Value:	-1.1780	-1.6568	-1.5547
O:	-1.6372	0.0548	0.0699
	-0.0111	-1.2755	-0.1651
	0.0458	-0.1404	-1.6006
Eig. Value:	-1.5861	-1.2150	-1.7121
O:	-1.5623	-0.0908	-0.0261
	-0.0549	-1.4044	-0.1683
	0.0378	-0.1400	-1.5308
Eig. Value:	-1.5606	-1.2861	-1.6508
O:	-1.3410	0.1790	0.1916
	0.1977	-1.4909	0.0752
	0.1658	0.0382	-1.7406
Eig. Value:	-1.1573	-1.6055	-1.8097
O:	-1.4545	0.0134	0.1738
	0.0199	-1.6221	0.1058
	0.1300	0.0810	-1.5193
Eig. Value:	-1.3143	-1.5803	-1.7013
H:	0.5488	0.0140	-0.0303
	0.0375	0.4020	0.0203
	-0.0570	0.0190	0.3985
Eig. Value:	0.5630	0.4194	0.3668
H:	0.4895	-0.0666	0.0067
	-0.0897	0.6695	-0.0130
	-0.0130	0.0075	0.3787
Eig. Value:	0.4605	0.6987	0.3785
H:	0.3681	-0.0178	-0.0573
	-0.0119	0.3452	0.0348
	-0.0550	0.0257	1.0687
Eig. Value:	0.3696	0.3379	1.0745
H:	0.5129	0.2414	-0.0005
	0.2039	0.7470	0.0025
	-0.0111	-0.0196	0.3730
Eig. Value:	0.3784	0.8817	0.3727
H:	0.3650	-0.0175	-0.1447
	-0.0156	0.3615	-0.0271
	-0.1183	-0.0193	1.2459
Eig. Value:	0.3323	0.3745	1.2656
H:	0.3485	0.0055	-0.0113
	0.0022	0.3493	0.0085
	-0.0400	-0.0047	1.0079
Eig. Value:	0.3444	0.3524	1.0089
Al:	2.8684	0.0148	0.0534
	0.0681	3.0238	-0.0071
	0.0345	-0.0238	2.4830
Eig. Value:	2.8637	3.0342	2.4773
Al:	3.0444	0.0073	-0.0301
	-0.0562	2.8775	0.0084
	0.0289	0.0224	2.5363
Eig. Value:	3.0479	2.8747	2.5356
O:	-1.2441	0.1823	-0.0479
	0.2160	-1.3809	-0.0386
	-0.0121	-0.0792	-1.6198
Eig. Value:	-1.0953	-1.5148	-1.6347
O:	-1.3065	0.1461	-0.1471
	0.0824	-1.6021	-0.1026
	-0.1362	-0.0809	-1.4808
Eig. Value:	-1.1780	-1.6568	-1.5547
O:	-1.6372	-0.0548	0.0699
	0.0111	-1.2755	0.1651
	0.0458	0.1404	-1.6006
Eig. Value:	-1.5861	-1.2150	-1.7121
O:	-1.5623	0.0908	-0.0261
	0.0549	-1.4044	0.1683
	0.0378	0.1400	-1.5308
Eig. Value:	-1.5606	-1.2861	-1.6508
O:	-1.3410	-0.1790	0.1916
	-0.1977	-1.4909	-0.0752
	0.1658	-0.0382	-1.7406
Eig. Value:	-1.1573	-1.6055	-1.8097
O:	-1.4545	-0.0134	0.1738
	-0.0199	-1.6221	-0.1058
	0.1300	-0.0810	-1.5193
Eig. Value:	-1.3143	-1.5803	-1.7013
H:	0.5488	-0.0140	-0.0303
	-0.0375	0.4020	-0.0203
	-0.0570	-0.0190	0.3985
Eig. Value:	0.5630	0.4194	0.3668
H:	0.4895	0.0666	0.0067
	0.0897	0.6695	0.0130
	-0.0130	-0.0075	0.3787
Eig. Value:	0.4605	0.6987	0.3785
H:	0.3681	0.0178	-0.0573
	0.0119	0.3452	-0.0348
	-0.0550	-0.0257	1.0687
Eig. Value:	0.3696	0.3379	1.0745
H:	0.5129	-0.2414	-0.0005
	-0.2039	0.7470	-0.0025
	-0.0111	0.0196	0.3730
Eig. Value:	0.3784	0.8817	0.3727
H:	0.3650	0.0175	-0.1447
	0.0156	0.3615	0.0271
	-0.1183	0.0193	1.2459
Eig. Value:	0.3323	0.3745	1.2656
H:	0.3485	-0.0055	-0.0113
	-0.0022	0.3493	-0.0085
	-0.0400	0.0047	1.0079
Eig. Value:	0.3444	0.3524	1.0089
Al:	2.8684	-0.0148	0.0534
	-0.0681	3.0238	0.0071
	0.0345	0.0238	2.4830
Eig. Value:	2.8637	3.0342	2.4773
Al:	3.0444	-0.0073	-0.0301
	0.0562	2.8775	-0.0084
	0.0289	-0.0224	2.5363
Eig. Value:	3.0479	2.8747	2.5356
O:	-1.2441	-0.1823	-0.0479
	-0.2160	-1.3809	0.0386
	-0.0121	0.0792	-1.6198
Eig. Value:	-1.0953	-1.5148	-1.6347
O:	-1.3065	-0.1461	-0.1471
	-0.0824	-1.6021	0.1026
	-0.1362	0.0809	-1.4808
Eig. Value:	-1.1780	-1.6568	-1.5547
O:	-1.6372	0.0548	0.0699
	-0.0111	-1.2755	-0.1651
	0.0458	-0.1404	-1.6006
Eig. Value:	-1.5861	-1.2150	-1.7121
O:	-1.5623	-0.0908	-0.0261
	-0.0549	-1.4044	-0.1683
	0.0378	-0.1400	-1.5308
Eig. Value:	-1.5606	-1.2861	-1.6508
O:	-1.3410	0.1790	0.1916
	0.1977	-1.4909	0.0752
	0.1658	0.0382	-1.7406
Eig. Value:	-1.1573	-1.6055	-1.8097
O:	-1.4545	0.0134	0.1738
	0.0199	-1.6221	0.1058
	0.1300	0.0810	-1.5193
Eig. Value:	-1.3143	-1.5803	-1.7013
H:	0.5488	0.0140	-0.0303
	0.0375	0.4020	0.0203
	-0.0570	0.0190	0.3985
Eig. Value:	0.5630	0.4194	0.3668
H:	0.4895	-0.0666	0.0067
	-0.0897	0.6695	-0.0130
	-0.0130	0.0075	0.3787
Eig. Value:	0.4605	0.6987	0.3785
H:	0.3681	-0.0178	-0.0573
	-0.0119	0.3452	0.0348
	-0.0550	0.0257	1.0687
Eig. Value:	0.3696	0.3379	1.0745
H:	0.5129	0.2414	-0.0005
	0.2039	0.7470	0.0025
	-0.0111	-0.0196	0.3730
Eig. Value:	0.3784	0.8817	0.3727
H:	0.3650	-0.0175	-0.1447
	-0.0156	0.3615	-0.0271
	-0.1183	-0.0193	1.2459
Eig. Value:	0.3323	0.3745	1.2656
H:	0.3485	0.0055	-0.0113
	0.0022	0.3493	0.0085
	-0.0400	-0.0047	1.0079
Eig. Value:	0.3444	0.3524	1.0089