- CLINOBEHOITE - BeOH₂

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:	4		P2_1
Lattice parameters (Å):	11.0200	4.7460		8.6460
Angles (°):	90	98.94		90

Symmetry (theoretical):

Space group:	4		P2_1
Lattice parameters (Å):	10.8424	4.4972		8.2937
Angles (°):	90	100.32		90

Cell contents:

Number of atoms:	60
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Be:	0.3221	0.5705	0.4174
Be:	0.3246	0.0696	0.2282
Be:	0.3237	0.3662	0.9171
Be:	0.6776	0.3685	0.2731
Be:	0.9133	0.2005	0.4787
Be:	0.0868	0.2149	0.0215
O:	0.3764	0.2424	0.4005
O:	0.3685	0.7416	0.2711
O:	0.3823	0.7325	0.5847
O:	0.1760	0.5687	0.4052
O:	0.3842	0.2113	0.0847
O:	0.1762	0.0872	0.1818
O:	0.3709	0.6980	0.9011
O:	0.1714	0.3298	0.8878
O:	0.3629	0.1981	0.7669
O:	0.0034	0.9545	0.4231
O:	0.0023	0.4697	0.0778
O:	0.8294	0.3220	0.3057
H:	0.3719	0.0884	0.4843
H:	0.6317	0.3498	0.0133
H:	0.6117	0.8363	0.3117
H:	0.3909	0.6020	0.1914
H:	0.1470	0.3927	0.3387
H:	0.5230	0.2467	0.4057
H:	0.9675	0.8776	0.3154
H:	0.1466	0.9066	0.2295
H:	0.8356	0.1552	0.2282
H:	0.8342	0.6637	0.1929
H:	0.9666	0.3977	0.1700
H:	0.4783	0.1997	0.0963
Be:	0.6779	0.0705	0.5826
Be:	0.6754	0.5696	0.7718
Be:	0.6763	0.8662	0.0829
Be:	0.3224	0.8685	0.7269
Be:	0.0867	0.7005	0.5213
Be:	0.9132	0.7149	0.9785
O:	0.6236	0.7424	0.5995
O:	0.6315	0.2416	0.7289
O:	0.6177	0.2325	0.4153
O:	0.8240	0.0687	0.5948
O:	0.6158	0.7113	0.9153
O:	0.8238	0.5872	0.8182
O:	0.6291	0.1980	0.0989
O:	0.8286	0.8298	0.1122
O:	0.6371	0.6981	0.2331
O:	0.9966	0.4545	0.5769
O:	0.9977	0.9697	0.9222
O:	0.1706	0.8220	0.6943
H:	0.6281	0.5884	0.5157
H:	0.3683	0.8498	0.9867
H:	0.3883	0.3363	0.6883
H:	0.6091	0.1020	0.8086
H:	0.8530	0.8927	0.6613
H:	0.4770	0.7467	0.5943
H:	0.0325	0.3776	0.6846
H:	0.8534	0.4066	0.7705
H:	0.1644	0.6552	0.7718
H:	0.1658	0.1637	0.8071
H:	0.0334	0.8977	0.8300
H:	0.5217	0.6997	0.9037

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):

Be:	1.7326	-0.0047	-0.0379
	-0.0245	1.7088	0.1046
	-0.0315	0.0464	1.7151
Eig. Value:	1.8049	1.7173	1.6343
Be:	1.7112	0.0525	0.0464
	-0.0150	1.6987	-0.1102
	0.0015	-0.0335	1.7579
Eig. Value:	1.7219	1.6389	1.8070
Be:	1.6744	0.1088	0.0756
	0.0948	1.7352	-0.0989
	0.1093	-0.0164	1.7395
Eig. Value:	1.5395	1.8150	1.7947
Be:	1.7452	-0.0421	-0.0556
	-0.0707	1.7268	-0.1160
	-0.1189	-0.0345	1.7137
Eig. Value:	1.7866	1.5805	1.8187
Be:	1.7817	0.0913	-0.0164
	0.0101	1.6319	0.0485
	-0.0176	0.0917	1.9048
Eig. Value:	1.7971	1.5994	1.9219
Be:	1.7833	-0.1288	-0.0227
	-0.0394	1.6192	0.0577
	-0.0372	0.0677	1.9096
Eig. Value:	1.7968	1.5771	1.9382
O:	-1.4586	0.0634	-0.0551
	0.0924	-1.6455	-0.0446
	-0.0935	-0.0235	-1.4213
Eig. Value:	-1.5073	-1.6739	-1.3441
O:	-1.1530	0.0427	0.1416
	0.0764	-1.6781	0.1883
	0.2151	0.1399	-1.3701
Eig. Value:	-1.0247	-1.7496	-1.4268
O:	-1.6780	-0.0403	0.1083
	0.0652	-1.5570	-0.0825
	0.0881	-0.0145	-1.6327
Eig. Value:	-1.7640	-1.5221	-1.5816
O:	-1.7134	0.1707	0.1812
	0.1163	-1.2748	-0.1375
	0.1355	-0.1618	-1.3496
Eig. Value:	-1.8365	-1.1574	-1.3440
O:	-1.5899	-0.0016	0.0402
	-0.0571	-1.5482	0.0881
	0.0216	0.0151	-1.6383
Eig. Value:	-1.5751	-1.5213	-1.6800
O:	-1.5765	0.1142	-0.2411
	0.1220	-1.2366	0.1211
	-0.1911	0.1478	-1.4749
Eig. Value:	-1.8027	-1.1746	-1.3108
O:	-1.4219	-0.0827	-0.0853
	-0.1069	-1.6690	0.0252
	-0.1001	0.0061	-1.4280
Eig. Value:	-1.3139	-1.7021	-1.5029
O:	-1.6358	-0.1436	0.0919
	-0.1602	-1.4602	0.0593
	0.0272	0.1299	-1.4091
Eig. Value:	-1.7526	-1.3261	-1.4266
O:	-1.1589	-0.0562	0.1852
	-0.1069	-1.6978	-0.1502
	0.2037	-0.1100	-1.3682
Eig. Value:	-1.0150	-1.7433	-1.4666
O:	-1.3654	0.3725	-0.0861
	0.3875	-1.4146	0.0894
	-0.0062	0.1008	-1.2663
Eig. Value:	-1.0052	-1.7903	-1.2508
O:	-1.3929	0.3793	0.0549
	0.3863	-1.4208	0.0576
	-0.0139	0.0271	-1.2596
Eig. Value:	-1.0158	-1.7904	-1.2671
O:	-1.5944	0.0978	-0.1395
	0.1630	-1.4862	0.0893
	-0.0593	0.1429	-1.4769
Eig. Value:	-1.7595	-1.3624	-1.4357
H:	0.3265	0.0407	-0.0422
	0.0321	0.9137	-0.3052
	-0.0245	-0.2981	0.6471
Eig. Value:	0.3230	1.1132	0.4511
H:	0.3370	0.0285	-0.0241
	0.0250	0.9155	-0.3082
	-0.0154	-0.2857	0.6607
Eig. Value:	0.3356	1.1127	0.4650
H:	0.4285	-0.0457	-0.0661
	-0.0446	0.7681	0.1836
	-0.0641	0.1745	0.5676
Eig. Value:	0.3998	0.8845	0.4798
H:	0.4025	-0.0392	-0.0407
	-0.0474	0.7407	0.1610
	-0.0514	0.1623	0.5377
Eig. Value:	0.3881	0.8384	0.4544
H:	0.4405	-0.0520	-0.0255
	-0.0259	0.7052	0.2365
	-0.0141	0.2504	0.6083
Eig. Value:	0.4394	0.9089	0.4057
H:	1.5158	-0.0068	0.0492
	0.0351	0.3661	0.0216
	0.0559	0.0246	0.3526
Eig. Value:	1.5183	0.3818	0.3343
H:	0.5153	0.0064	0.1541
	0.0047	0.3824	0.0194
	0.0977	-0.0030	0.5388
Eig. Value:	0.4007	0.3819	0.6538
H:	0.4693	0.0366	-0.0318
	0.0462	0.6573	-0.1790
	-0.0435	-0.1979	0.5517
Eig. Value:	0.4606	0.8094	0.4084
H:	0.4138	-0.0482	-0.0019
	-0.0968	0.9032	0.4125
	-0.0190	0.3122	0.5494
Eig. Value:	0.4169	1.1357	0.3138
H:	0.4403	0.0512	-0.0431
	0.0348	0.8589	-0.3763
	-0.0284	-0.2737	0.5187
Eig. Value:	0.4360	1.0605	0.3213
H:	0.6140	0.0206	-0.1472
	0.0297	0.3874	-0.0291
	-0.0921	-0.0038	0.4662
Eig. Value:	0.6838	0.3841	0.3998
H:	1.4068	-0.0229	0.0338
	0.0167	0.3695	0.0211
	0.0662	0.0233	0.3558
Eig. Value:	1.4092	0.3852	0.3377
Be:	1.7326	0.0047	-0.0379
	0.0245	1.7088	-0.1046
	-0.0315	-0.0464	1.7151
Eig. Value:	1.8049	1.7173	1.6343
Be:	1.7112	-0.0525	0.0464
	0.0150	1.6987	0.1102
	0.0015	0.0335	1.7579
Eig. Value:	1.7219	1.6389	1.8070
Be:	1.6744	-0.1088	0.0756
	-0.0948	1.7352	0.0989
	0.1093	0.0164	1.7395
Eig. Value:	1.5395	1.8150	1.7947
Be:	1.7452	0.0421	-0.0556
	0.0707	1.7268	0.1160
	-0.1189	0.0345	1.7137
Eig. Value:	1.7866	1.5805	1.8187
Be:	1.7817	-0.0913	-0.0164
	-0.0101	1.6319	-0.0485
	-0.0176	-0.0917	1.9048
Eig. Value:	1.7971	1.5994	1.9219
Be:	1.7833	0.1288	-0.0227
	0.0394	1.6192	-0.0577
	-0.0372	-0.0677	1.9096
Eig. Value:	1.7968	1.5771	1.9382
O:	-1.4586	-0.0634	-0.0551
	-0.0924	-1.6455	0.0446
	-0.0935	0.0235	-1.4213
Eig. Value:	-1.5073	-1.6739	-1.3441
O:	-1.1530	-0.0427	0.1416
	-0.0764	-1.6781	-0.1883
	0.2151	-0.1399	-1.3701
Eig. Value:	-1.0247	-1.7496	-1.4268
O:	-1.6780	0.0403	0.1083
	-0.0652	-1.5570	0.0825
	0.0881	0.0145	-1.6327
Eig. Value:	-1.7640	-1.5221	-1.5816
O:	-1.7134	-0.1707	0.1812
	-0.1163	-1.2748	0.1375
	0.1355	0.1618	-1.3496
Eig. Value:	-1.8365	-1.1574	-1.3440
O:	-1.5899	0.0016	0.0402
	0.0571	-1.5482	-0.0881
	0.0216	-0.0151	-1.6383
Eig. Value:	-1.5751	-1.5213	-1.6800
O:	-1.5765	-0.1142	-0.2411
	-0.1220	-1.2366	-0.1211
	-0.1911	-0.1478	-1.4749
Eig. Value:	-1.8027	-1.1746	-1.3108
O:	-1.4219	0.0827	-0.0853
	0.1069	-1.6690	-0.0252
	-0.1001	-0.0061	-1.4280
Eig. Value:	-1.3139	-1.7021	-1.5029
O:	-1.6358	0.1436	0.0919
	0.1602	-1.4602	-0.0593
	0.0272	-0.1299	-1.4091
Eig. Value:	-1.7526	-1.3261	-1.4266
O:	-1.1589	0.0562	0.1852
	0.1069	-1.6978	0.1502
	0.2037	0.1100	-1.3682
Eig. Value:	-1.0150	-1.7433	-1.4666
O:	-1.3654	-0.3725	-0.0861
	-0.3875	-1.4146	-0.0894
	-0.0062	-0.1008	-1.2663
Eig. Value:	-1.0052	-1.7903	-1.2508
O:	-1.3929	-0.3793	0.0549
	-0.3863	-1.4208	-0.0576
	-0.0139	-0.0271	-1.2596
Eig. Value:	-1.0158	-1.7904	-1.2671
O:	-1.5944	-0.0978	-0.1395
	-0.1630	-1.4862	-0.0893
	-0.0593	-0.1429	-1.4769
Eig. Value:	-1.7595	-1.3624	-1.4357
H:	0.3265	-0.0407	-0.0422
	-0.0321	0.9137	0.3052
	-0.0245	0.2981	0.6471
Eig. Value:	0.3230	1.1132	0.4511
H:	0.3370	-0.0285	-0.0241
	-0.0250	0.9155	0.3082
	-0.0154	0.2857	0.6607
Eig. Value:	0.3356	1.1127	0.4650
H:	0.4285	0.0457	-0.0661
	0.0446	0.7681	-0.1836
	-0.0641	-0.1745	0.5676
Eig. Value:	0.3998	0.8845	0.4798
H:	0.4025	0.0392	-0.0407
	0.0474	0.7407	-0.1610
	-0.0514	-0.1623	0.5377
Eig. Value:	0.3881	0.8384	0.4544
H:	0.4405	0.0520	-0.0255
	0.0259	0.7052	-0.2365
	-0.0141	-0.2504	0.6083
Eig. Value:	0.4394	0.9089	0.4057
H:	1.5158	0.0068	0.0492
	-0.0351	0.3661	-0.0216
	0.0559	-0.0246	0.3526
Eig. Value:	1.5183	0.3818	0.3343
H:	0.5153	-0.0064	0.1541
	-0.0047	0.3824	-0.0194
	0.0977	0.0030	0.5388
Eig. Value:	0.4007	0.3819	0.6538
H:	0.4693	-0.0366	-0.0318
	-0.0462	0.6573	0.1790
	-0.0435	0.1979	0.5517
Eig. Value:	0.4606	0.8094	0.4084
H:	0.4138	0.0482	-0.0019
	0.0968	0.9032	-0.4125
	-0.0190	-0.3122	0.5494
Eig. Value:	0.4169	1.1357	0.3138
H:	0.4403	-0.0512	-0.0431
	-0.0348	0.8589	0.3763
	-0.0284	0.2737	0.5187
Eig. Value:	0.4360	1.0605	0.3213
H:	0.6140	-0.0206	-0.1472
	-0.0297	0.3874	0.0291
	-0.0921	0.0038	0.4662
Eig. Value:	0.6838	0.3841	0.3998
H:	1.4068	0.0229	0.0338
	-0.0167	0.3695	-0.0211
	0.0662	-0.0233	0.3558
Eig. Value:	1.4092	0.3852	0.3377