- SODIUM SULFATE OCTAHYDRATE - Na₂SO₄8H₂O

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 249782

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:	2		P-1
Lattice parameters (Å):	7.8865	8.0960		8.2521
Angles (°):	85.73	86.239		88.59

Symmetry (theoretical):

Space group:	2		P-1
Lattice parameters (Å):	7.9199	8.0890		8.2364
Angles (°):	85.59	85.39		88.06

Cell contents:

Number of atoms:	62
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.0000	0.0000	1.0000
O:	0.3067	0.9830	0.0174
O:	0.9908	0.2905	0.0066
O:	0.0157	0.9803	0.3035
O:	0.3090	0.1088	0.6989
O:	0.3970	0.1836	0.2866
O:	0.7429	0.2099	0.5445
O:	0.3682	0.4560	0.3928
O:	0.2731	0.6778	0.7665
O:	0.5317	0.3116	0.9126
O:	0.0581	0.4064	0.6909
S:	0.2916	0.3365	0.2964
O:	0.1180	0.2990	0.3688
O:	0.2776	0.4122	0.1261
Na:	0.5000	0.0000	0.5000
Na:	0.3610	0.4031	0.6842
H:	0.3262	0.0682	0.8139
H:	0.3710	0.7436	0.7845
H:	0.4411	0.3402	0.9974
H:	0.0401	0.0925	0.3331
H:	0.1829	0.6905	0.8580
H:	0.1012	0.9063	0.3585
H:	0.1900	0.0779	0.6847
H:	0.6123	0.4040	0.9043
H:	0.3344	0.0515	0.1045
H:	0.0889	0.3393	0.0507
H:	0.3677	0.8745	0.0420
H:	0.9979	0.3318	0.8887
H:	0.0025	0.5163	0.6671
H:	0.7573	0.2442	0.4246
H:	0.0575	0.3472	0.5908
H:	0.7127	0.3150	0.5934
O:	0.6933	0.0170	0.9826
O:	0.0092	0.7095	0.9934
O:	0.9843	0.0197	0.6965
O:	0.6910	0.8912	0.3011
O:	0.6030	0.8164	0.7134
O:	0.2571	0.7901	0.4555
O:	0.6318	0.5440	0.6072
O:	0.7269	0.3222	0.2335
O:	0.4683	0.6884	0.0874
O:	0.9419	0.5936	0.3091
S:	0.7084	0.6635	0.7036
O:	0.8820	0.7010	0.6312
O:	0.7224	0.5878	0.8739
Na:	0.6390	0.5969	0.3158
H:	0.6738	0.9318	0.1861
H:	0.6290	0.2564	0.2155
H:	0.5589	0.6598	0.0026
H:	0.9599	0.9075	0.6669
H:	0.8171	0.3095	0.1420
H:	0.8988	0.0937	0.6415
H:	0.8100	0.9221	0.3153
H:	0.3877	0.5960	0.0957
H:	0.6656	0.9485	0.8955
H:	0.9111	0.6607	0.9493
H:	0.6323	0.1255	0.9580
H:	0.0021	0.6682	0.1113
H:	0.9975	0.4837	0.3329
H:	0.2427	0.7558	0.5754
H:	0.9425	0.6528	0.4092
H:	0.2873	0.6850	0.4066

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):

Na:	1.0385	0.0142	0.0224
	-0.0005	1.0309	0.0252
	0.0009	0.0315	1.0544
Eig. Value:	1.0339	1.0120	1.0780
O:	-0.8754	0.1479	-0.0055
	0.1387	-1.3575	-0.0325
	0.0304	-0.0218	-1.0726
Eig. Value:	-0.8359	-1.3996	-1.0700
O:	-1.1543	-0.0327	-0.0023
	0.0165	-0.8165	-0.0052
	-0.0452	-0.0197	-1.4204
Eig. Value:	-1.1523	-0.8160	-1.4228
O:	-1.2443	-0.0663	-0.0691
	0.0393	-1.2634	0.1304
	-0.1088	0.1510	-0.8814
Eig. Value:	-1.2585	-1.3138	-0.8167
O:	-1.2444	-0.0266	-0.1986
	-0.0180	-0.9805	0.0642
	-0.2180	0.0515	-1.1720
Eig. Value:	-1.4206	-0.9290	-1.0474
O:	-1.4370	0.5113	0.1184
	0.4806	-1.7416	-0.1606
	0.0778	-0.1679	-1.0261
Eig. Value:	-1.0747	-2.1407	-0.9894
O:	-1.0087	0.1113	-0.1746
	0.1461	-1.0217	0.0496
	-0.0902	0.0311	-1.3415
Eig. Value:	-0.8751	-1.0910	-1.4059
O:	-1.1693	-0.3111	-0.2282
	-0.3687	-1.6328	-0.4639
	-0.2473	-0.5331	-1.3215
Eig. Value:	-0.9995	-2.1710	-0.9530
O:	-1.3289	-0.0070	0.1906
	0.0504	-0.7517	0.1333
	0.1761	0.1768	-1.2971
Eig. Value:	-1.5081	-0.7028	-1.1668
O:	-1.1705	0.0317	0.2007
	-0.0107	-1.2514	0.1566
	0.3044	0.1894	-1.0340
Eig. Value:	-1.4295	-1.2327	-0.7938
O:	-0.9028	0.2683	0.1415
	0.1571	-1.0887	-0.0002
	0.1380	-0.1130	-1.2389
Eig. Value:	-0.7475	-1.1189	-1.3640
S:	3.3393	-0.1093	-0.3172
	-0.0476	3.0872	0.0517
	-0.2357	0.0496	3.4508
Eig. Value:	3.1279	3.0592	3.6902
O:	-2.0121	-0.0928	0.5334
	-0.1012	-1.2535	0.0321
	0.5637	0.0211	-1.2868
Eig. Value:	-2.3161	-1.2464	-0.9898
O:	-1.3133	-0.1154	0.0888
	-0.1116	-1.1808	0.2923
	0.0398	0.3471	-2.1085
Eig. Value:	-1.3344	-1.0501	-2.2181
Na:	1.1197	-0.0312	0.0478
	-0.0101	1.1302	-0.1751
	-0.0030	-0.0622	1.0683
Eig. Value:	1.1117	1.2301	0.9765
Na:	1.1229	0.0481	0.0559
	0.0596	1.0288	0.0251
	0.0685	0.0020	1.0997
Eig. Value:	1.1905	1.0018	1.0591
H:	0.3457	-0.0534	0.1697
	-0.0594	0.4115	-0.1604
	0.1655	-0.1564	0.9996
Eig. Value:	0.3010	0.3740	1.0818
H:	0.8693	0.1056	-0.0747
	-0.0193	0.3427	-0.0376
	-0.0539	-0.0624	0.3536
Eig. Value:	0.8816	0.2976	0.3863
H:	0.7373	-0.1587	-0.3974
	-0.1214	0.3149	0.1123
	-0.4686	0.1667	0.7519
Eig. Value:	0.3117	0.2717	1.2207
H:	0.3934	0.3218	-0.0030
	0.1886	0.9310	0.0540
	-0.0500	-0.0051	0.3473
Eig. Value:	0.2756	1.0331	0.3629
H:	0.8781	-0.0606	-0.4995
	-0.0222	0.3341	0.0037
	-0.4838	0.0216	0.7132
Eig. Value:	1.2958	0.3394	0.2902
H:	0.6634	-0.3710	0.2140
	-0.3962	0.6795	-0.2854
	0.2403	-0.2704	0.5362
Eig. Value:	0.2770	1.2376	0.3646
H:	1.1193	0.1960	0.1165
	0.1940	0.4117	0.0362
	0.1453	0.0406	0.3093
Eig. Value:	1.1906	0.3618	0.2879
H:	0.5503	0.3379	-0.0945
	0.4028	0.8154	-0.2035
	-0.2004	-0.3438	0.4005
Eig. Value:	0.3198	1.1962	0.2502
H:	0.3758	0.0650	-0.0422
	0.1214	0.6313	0.3293
	-0.0012	0.2801	0.5352
Eig. Value:	0.4123	0.8980	0.2320
H:	0.8399	0.1757	0.3478
	0.1215	0.3785	0.1060
	0.3896	0.1445	0.4751
Eig. Value:	1.1188	0.3367	0.2380
H:	0.5075	-0.3234	0.0184
	-0.3769	1.1398	-0.1162
	0.0204	-0.0924	0.2679
Eig. Value:	0.3579	1.3057	0.2516
H:	0.2682	-0.0265	-0.0211
	-0.0372	0.3985	-0.1646
	-0.0168	-0.1989	1.2057
Eig. Value:	0.2561	0.3714	1.2449
H:	0.6366	-0.4447	0.0446
	-0.3070	0.8299	-0.0418
	-0.0209	0.0192	0.2707
Eig. Value:	0.3453	1.1216	0.2703
H:	0.3593	-0.0071	0.1654
	0.0107	0.3038	-0.1418
	0.0740	-0.1475	1.2412
Eig. Value:	0.3498	0.2764	1.2782
H:	0.4025	-0.0593	-0.2544
	-0.0262	0.4479	0.1396
	-0.1141	0.2498	0.7930
Eig. Value:	0.3133	0.3857	0.9444
H:	0.3729	-0.0461	-0.0586
	-0.0985	0.7732	0.1723
	-0.0779	0.2055	0.3885
Eig. Value:	0.3749	0.8679	0.2917
O:	-0.8754	0.1479	-0.0055
	0.1387	-1.3575	-0.0325
	0.0304	-0.0218	-1.0726
Eig. Value:	-0.8359	-1.3996	-1.0700
O:	-1.1543	-0.0327	-0.0023
	0.0165	-0.8165	-0.0052
	-0.0452	-0.0197	-1.4204
Eig. Value:	-1.1523	-0.8160	-1.4228
O:	-1.2443	-0.0663	-0.0691
	0.0393	-1.2634	0.1304
	-0.1088	0.1510	-0.8814
Eig. Value:	-1.2585	-1.3138	-0.8167
O:	-1.2444	-0.0266	-0.1986
	-0.0180	-0.9805	0.0642
	-0.2180	0.0515	-1.1720
Eig. Value:	-1.4206	-0.9290	-1.0474
O:	-1.4370	0.5113	0.1184
	0.4806	-1.7416	-0.1606
	0.0778	-0.1679	-1.0261
Eig. Value:	-1.0747	-2.1407	-0.9894
O:	-1.0087	0.1113	-0.1746
	0.1461	-1.0217	0.0496
	-0.0902	0.0311	-1.3415
Eig. Value:	-0.8751	-1.0910	-1.4059
O:	-1.1693	-0.3111	-0.2282
	-0.3687	-1.6328	-0.4639
	-0.2473	-0.5331	-1.3215
Eig. Value:	-0.9995	-2.1710	-0.9530
O:	-1.3289	-0.0070	0.1906
	0.0504	-0.7517	0.1333
	0.1761	0.1768	-1.2971
Eig. Value:	-1.5081	-0.7028	-1.1668
O:	-1.1705	0.0317	0.2007
	-0.0107	-1.2514	0.1566
	0.3044	0.1894	-1.0340
Eig. Value:	-1.4295	-1.2327	-0.7938
O:	-0.9028	0.2683	0.1415
	0.1571	-1.0887	-0.0002
	0.1380	-0.1130	-1.2389
Eig. Value:	-0.7475	-1.1189	-1.3640
S:	3.3393	-0.1093	-0.3172
	-0.0476	3.0872	0.0517
	-0.2357	0.0496	3.4508
Eig. Value:	3.1279	3.0592	3.6902
O:	-2.0121	-0.0928	0.5334
	-0.1012	-1.2535	0.0321
	0.5637	0.0211	-1.2868
Eig. Value:	-2.3161	-1.2464	-0.9898
O:	-1.3133	-0.1154	0.0888
	-0.1116	-1.1808	0.2923
	0.0398	0.3471	-2.1085
Eig. Value:	-1.3344	-1.0501	-2.2181
Na:	1.1229	0.0481	0.0559
	0.0596	1.0288	0.0251
	0.0685	0.0020	1.0997
Eig. Value:	1.1905	1.0018	1.0591
H:	0.3457	-0.0534	0.1697
	-0.0594	0.4115	-0.1604
	0.1655	-0.1564	0.9996
Eig. Value:	0.3010	0.3740	1.0818
H:	0.8693	0.1056	-0.0747
	-0.0193	0.3427	-0.0376
	-0.0539	-0.0624	0.3536
Eig. Value:	0.8816	0.2976	0.3863
H:	0.7373	-0.1587	-0.3974
	-0.1214	0.3149	0.1123
	-0.4686	0.1667	0.7519
Eig. Value:	0.3117	0.2717	1.2207
H:	0.3934	0.3218	-0.0030
	0.1886	0.9310	0.0540
	-0.0500	-0.0051	0.3473
Eig. Value:	0.2756	1.0331	0.3629
H:	0.8781	-0.0606	-0.4995
	-0.0222	0.3341	0.0037
	-0.4838	0.0216	0.7132
Eig. Value:	1.2958	0.3394	0.2902
H:	0.6634	-0.3710	0.2140
	-0.3962	0.6795	-0.2854
	0.2403	-0.2704	0.5362
Eig. Value:	0.2770	1.2376	0.3646
H:	1.1193	0.1960	0.1165
	0.1940	0.4117	0.0362
	0.1453	0.0406	0.3093
Eig. Value:	1.1906	0.3618	0.2879
H:	0.5503	0.3379	-0.0945
	0.4028	0.8154	-0.2035
	-0.2004	-0.3438	0.4005
Eig. Value:	0.3198	1.1962	0.2502
H:	0.3758	0.0650	-0.0422
	0.1214	0.6313	0.3293
	-0.0012	0.2801	0.5352
Eig. Value:	0.4123	0.8980	0.2320
H:	0.8399	0.1757	0.3478
	0.1215	0.3785	0.1060
	0.3896	0.1445	0.4751
Eig. Value:	1.1188	0.3367	0.2380
H:	0.5075	-0.3234	0.0184
	-0.3769	1.1398	-0.1162
	0.0204	-0.0924	0.2679
Eig. Value:	0.3579	1.3057	0.2516
H:	0.2682	-0.0265	-0.0211
	-0.0372	0.3985	-0.1646
	-0.0168	-0.1989	1.2057
Eig. Value:	0.2561	0.3714	1.2449
H:	0.6366	-0.4447	0.0446
	-0.3070	0.8299	-0.0418
	-0.0209	0.0192	0.2707
Eig. Value:	0.3453	1.1216	0.2703
H:	0.3593	-0.0071	0.1654
	0.0107	0.3038	-0.1418
	0.0740	-0.1475	1.2412
Eig. Value:	0.3498	0.2764	1.2782
H:	0.4025	-0.0593	-0.2544
	-0.0262	0.4479	0.1396
	-0.1141	0.2498	0.7930
Eig. Value:	0.3133	0.3857	0.9444
H:	0.3729	-0.0461	-0.0586
	-0.0985	0.7732	0.1723
	-0.0779	0.2055	0.3885
Eig. Value:	0.3749	0.8679	0.2917