- Na2S2O3(H2O)5 - Na₂S₂O₃(H₂O)₅

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		P1_21/c_1
Lattice parameters (Å):	5.9410	21.5700		7.5250
Angles (°):	90.0	103.55		90.0

Symmetry (theoretical):

Space group:	14		P1_21/c_1
Lattice parameters (Å):	5.7160	20.5723		7.2707
Angles (°):	90	103.55		90

Cell contents:

Number of atoms:	88
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

S:	0.1039	0.0633	0.1016
S:	0.1487	0.1422	0.2723
Na:	0.7301	0.3407	0.0833
Na:	0.2588	0.4090	0.2117
O:	0.3465	0.1300	0.4348
O:	0.9241	0.1565	0.3285
O:	0.2040	0.1975	0.1573
O:	0.6238	0.2319	0.0864
O:	0.0941	0.3140	0.2745
O:	0.6184	0.3687	0.3583
O:	0.8675	0.4468	0.0991
O:	0.6521	0.0175	0.2490
H:	0.4701	0.2217	0.1208
H:	0.7466	0.2098	0.1864
H:	0.1421	0.2714	0.2323
H:	0.1166	0.3101	0.4125
H:	0.6170	0.3286	0.4371
H:	0.7649	0.3925	0.4195
H:	0.8543	0.4836	0.1823
H:	0.7836	0.4609	0.9686
H:	0.7642	0.0376	0.1806
H:	0.4902	0.0358	0.1961
S:	0.8961	0.5633	0.3984
S:	0.8513	0.6422	0.2277
Na:	0.2699	0.8407	0.4167
Na:	0.7412	0.9090	0.2883
O:	0.6535	0.6300	0.0652
O:	0.0759	0.6565	0.1715
O:	0.7960	0.6975	0.3427
O:	0.3762	0.7319	0.4136
O:	0.9059	0.8140	0.2255
O:	0.3816	0.8687	0.1417
O:	0.1325	0.9468	0.4009
O:	0.3479	0.5175	0.2510
H:	0.5299	0.7217	0.3792
H:	0.2534	0.7098	0.3136
H:	0.8579	0.7714	0.2677
H:	0.8834	0.8101	0.0875
H:	0.3830	0.8286	0.0629
H:	0.2351	0.8925	0.0805
H:	0.1457	0.9836	0.3177
H:	0.2164	0.9609	0.5314
H:	0.2358	0.5376	0.3194
H:	0.5098	0.5358	0.3039
S:	0.8961	0.9367	0.8984
S:	0.8513	0.8578	0.7277
Na:	0.2699	0.6593	0.9167
Na:	0.7412	0.5910	0.7883
O:	0.6535	0.8700	0.5652
O:	0.0759	0.8435	0.6715
O:	0.7960	0.8025	0.8427
O:	0.3762	0.7681	0.9136
O:	0.9059	0.6860	0.7255
O:	0.3816	0.6313	0.6417
O:	0.1325	0.5532	0.9009
O:	0.3479	0.9825	0.7510
H:	0.5299	0.7783	0.8792
H:	0.2534	0.7902	0.8136
H:	0.8579	0.7286	0.7677
H:	0.8834	0.6899	0.5875
H:	0.3830	0.6714	0.5629
H:	0.2351	0.6075	0.5805
H:	0.1457	0.5164	0.8177
H:	0.2164	0.5391	0.0314
H:	0.2358	0.9624	0.8194
H:	0.5098	0.9642	0.8039
S:	0.1039	0.4367	0.6016
S:	0.1487	0.3578	0.7723
Na:	0.7301	0.1593	0.5833
Na:	0.2588	0.0910	0.7117
O:	0.3465	0.3700	0.9348
O:	0.9241	0.3435	0.8285
O:	0.2040	0.3025	0.6573
O:	0.6238	0.2681	0.5864
O:	0.0941	0.1860	0.7745
O:	0.6184	0.1313	0.8583
O:	0.8675	0.0532	0.5991
O:	0.6521	0.4825	0.7490
H:	0.4701	0.2783	0.6208
H:	0.7466	0.2902	0.6864
H:	0.1421	0.2286	0.7323
H:	0.1166	0.1899	0.9125
H:	0.6170	0.1714	0.9371
H:	0.7649	0.1075	0.9195
H:	0.8543	0.0164	0.6823
H:	0.7836	0.0391	0.4686
H:	0.7642	0.4624	0.6806
H:	0.4902	0.4642	0.6961

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):

S:	-1.0458	0.0568	-0.1194
	0.1489	-1.1616	-0.2014
	-0.0627	-0.0595	-0.8534
Eig. Value:	-1.0704	-1.2365	-0.7539
S:	2.6737	0.2629	-0.0985
	-0.0370	3.8214	0.5017
	-0.0318	0.2339	2.8333
Eig. Value:	2.5900	3.9492	2.7891
Na:	1.0930	-0.0165	-0.0170
	0.0209	1.0902	-0.0982
	0.0678	0.0091	1.1794
Eig. Value:	1.0942	1.0658	1.2026
Na:	0.9827	-0.0364	-0.0228
	-0.0117	0.9908	-0.0315
	-0.0710	0.0966	1.2511
Eig. Value:	0.9614	0.9994	1.2639
O:	-1.1965	-0.0312	-0.5499
	-0.0556	-1.0192	-0.2654
	-0.6107	-0.0138	-1.7912
Eig. Value:	-0.8342	-1.0091	-2.1635
O:	-1.8707	0.4569	0.2680
	0.5952	-1.3233	-0.1794
	0.3361	-0.0840	-1.0740
Eig. Value:	-2.2786	-1.0383	-0.9511
O:	-1.2113	-0.5615	0.3592
	-0.4828	-2.5533	0.4897
	0.2833	0.1963	-1.3099
Eig. Value:	-0.9087	-2.8532	-1.3126
O:	-1.4232	0.2042	-0.1530
	0.0725	-1.2315	-0.0327
	-0.0542	-0.1244	-0.9296
Eig. Value:	-1.5014	-1.2071	-0.8758
O:	-0.8642	0.0607	0.1027
	0.1463	-1.3492	-0.4346
	0.1050	-0.3307	-1.2689
Eig. Value:	-0.8384	-1.7189	-0.9250
O:	-1.1393	-0.2743	-0.0384
	-0.2212	-1.2371	0.0829
	-0.1048	-0.0015	-1.0530
Eig. Value:	-0.8941	-1.4412	-1.0940
O:	-0.8383	-0.0321	-0.0345
	-0.0142	-0.9691	-0.2709
	-0.0607	-0.2485	-1.6913
Eig. Value:	-0.8343	-0.8865	-1.7779
O:	-1.8302	-0.0087	-0.0397
	0.0079	-0.6985	-0.0063
	-0.1145	-0.0755	-1.1046
Eig. Value:	-1.8383	-0.6944	-1.1006
H:	1.1949	0.2192	-0.1477
	0.3499	0.4558	-0.0437
	-0.1759	-0.0242	0.3234
Eig. Value:	1.3188	0.3647	0.2907
H:	0.7290	-0.4002	0.4528
	-0.3317	0.6671	-0.2580
	0.2607	-0.1272	0.4808
Eig. Value:	1.2650	0.3978	0.2143
H:	0.3804	-0.1063	-0.0554
	-0.2726	1.3197	0.3615
	-0.0951	0.3099	0.4033
Eig. Value:	0.3453	1.4676	0.2905
H:	0.3542	-0.0232	-0.0943
	-0.0055	0.3305	0.3674
	-0.0305	0.1335	1.0268
Eig. Value:	0.3491	0.2495	1.1129
H:	0.3937	0.1946	-0.1628
	0.1546	0.9152	-0.3684
	-0.1229	-0.3485	0.5630
Eig. Value:	0.3639	1.2006	0.3075
H:	0.6391	0.2496	0.2210
	0.1862	0.4183	0.1401
	0.2718	0.2198	0.4742
Eig. Value:	0.9627	0.2638	0.3051
H:	0.2839	0.0241	-0.0442
	-0.0117	0.6788	0.4200
	-0.0497	0.3982	0.6623
Eig. Value:	0.3115	1.0808	0.2328
H:	0.4110	-0.0158	0.1891
	0.0213	0.2184	-0.0082
	0.2406	-0.1304	1.3165
Eig. Value:	0.3647	0.2124	1.3688
H:	1.0581	0.2643	-0.3286
	0.2424	0.3305	-0.0244
	-0.1979	0.0003	0.3098
Eig. Value:	1.2101	0.3093	0.1790
H:	1.2256	-0.2906	0.3134
	-0.2705	0.3059	-0.0291
	0.2171	-0.0412	0.2519
Eig. Value:	1.3673	0.2495	0.1665
S:	-1.0458	-0.0568	-0.1194
	-0.1489	-1.1616	0.2014
	-0.0627	0.0595	-0.8534
Eig. Value:	-1.0704	-1.2365	-0.7539
S:	2.6737	-0.2629	-0.0985
	0.0370	3.8214	-0.5017
	-0.0318	-0.2339	2.8333
Eig. Value:	2.5900	3.9492	2.7891
Na:	1.0930	0.0165	-0.0170
	-0.0209	1.0902	0.0982
	0.0678	-0.0091	1.1794
Eig. Value:	1.0942	1.0658	1.2026
Na:	0.9827	0.0364	-0.0228
	0.0117	0.9908	0.0315
	-0.0710	-0.0966	1.2511
Eig. Value:	0.9614	0.9994	1.2639
O:	-1.1965	0.0312	-0.5499
	0.0556	-1.0192	0.2654
	-0.6107	0.0138	-1.7912
Eig. Value:	-0.8342	-1.0091	-2.1635
O:	-1.8707	-0.4569	0.2680
	-0.5952	-1.3233	0.1794
	0.3361	0.0840	-1.0740
Eig. Value:	-2.2786	-1.0383	-0.9511
O:	-1.2113	0.5615	0.3592
	0.4828	-2.5533	-0.4897
	0.2833	-0.1963	-1.3099
Eig. Value:	-0.9087	-2.8532	-1.3126
O:	-1.4232	-0.2042	-0.1530
	-0.0725	-1.2315	0.0327
	-0.0542	0.1244	-0.9296
Eig. Value:	-1.5014	-1.2071	-0.8758
O:	-0.8642	-0.0607	0.1027
	-0.1463	-1.3492	0.4346
	0.1050	0.3307	-1.2689
Eig. Value:	-0.8384	-1.7189	-0.9250
O:	-1.1393	0.2743	-0.0384
	0.2212	-1.2371	-0.0829
	-0.1048	0.0015	-1.0530
Eig. Value:	-0.8941	-1.4412	-1.0940
O:	-0.8383	0.0321	-0.0345
	0.0142	-0.9691	0.2709
	-0.0607	0.2485	-1.6913
Eig. Value:	-0.8343	-0.8865	-1.7779
O:	-1.8302	0.0087	-0.0397
	-0.0079	-0.6985	0.0063
	-0.1145	0.0755	-1.1046
Eig. Value:	-1.8383	-0.6944	-1.1006
H:	1.1949	-0.2192	-0.1477
	-0.3499	0.4558	0.0437
	-0.1759	0.0242	0.3234
Eig. Value:	1.3188	0.3647	0.2907
H:	0.7290	0.4002	0.4528
	0.3317	0.6671	0.2580
	0.2607	0.1272	0.4808
Eig. Value:	1.2650	0.3978	0.2143
H:	0.3804	0.1063	-0.0554
	0.2726	1.3197	-0.3615
	-0.0951	-0.3099	0.4033
Eig. Value:	0.3453	1.4676	0.2905
H:	0.3542	0.0232	-0.0943
	0.0055	0.3305	-0.3674
	-0.0305	-0.1335	1.0268
Eig. Value:	0.3491	0.2495	1.1129
H:	0.3937	-0.1946	-0.1628
	-0.1546	0.9152	0.3684
	-0.1229	0.3485	0.5630
Eig. Value:	0.3639	1.2006	0.3075
H:	0.6391	-0.2496	0.2210
	-0.1862	0.4183	-0.1401
	0.2718	-0.2198	0.4742
Eig. Value:	0.9627	0.2638	0.3051
H:	0.2839	-0.0241	-0.0442
	0.0117	0.6788	-0.4200
	-0.0497	-0.3982	0.6623
Eig. Value:	0.3115	1.0808	0.2328
H:	0.4110	0.0158	0.1891
	-0.0213	0.2184	0.0082
	0.2406	0.1304	1.3165
Eig. Value:	0.3647	0.2124	1.3688
H:	1.0581	-0.2643	-0.3286
	-0.2424	0.3305	0.0244
	-0.1979	-0.0003	0.3098
Eig. Value:	1.2101	0.3093	0.1790
H:	1.2256	0.2906	0.3134
	0.2705	0.3059	0.0291
	0.2171	0.0412	0.2519
Eig. Value:	1.3673	0.2495	0.1665
S:	-1.0458	0.0568	-0.1194
	0.1489	-1.1616	-0.2014
	-0.0627	-0.0595	-0.8534
Eig. Value:	-1.0704	-1.2365	-0.7539
S:	2.6737	0.2629	-0.0985
	-0.0370	3.8214	0.5017
	-0.0318	0.2339	2.8333
Eig. Value:	2.5900	3.9492	2.7891
Na:	1.0930	-0.0165	-0.0170
	0.0209	1.0902	-0.0982
	0.0678	0.0091	1.1794
Eig. Value:	1.0942	1.0658	1.2026
Na:	0.9827	-0.0364	-0.0228
	-0.0117	0.9908	-0.0315
	-0.0710	0.0966	1.2511
Eig. Value:	0.9614	0.9994	1.2639
O:	-1.1965	-0.0312	-0.5499
	-0.0556	-1.0192	-0.2654
	-0.6107	-0.0138	-1.7912
Eig. Value:	-0.8342	-1.0091	-2.1635
O:	-1.8707	0.4569	0.2680
	0.5952	-1.3233	-0.1794
	0.3361	-0.0840	-1.0740
Eig. Value:	-2.2786	-1.0383	-0.9511
O:	-1.2113	-0.5615	0.3592
	-0.4828	-2.5533	0.4897
	0.2833	0.1963	-1.3099
Eig. Value:	-0.9087	-2.8532	-1.3126
O:	-1.4232	0.2042	-0.1530
	0.0725	-1.2315	-0.0327
	-0.0542	-0.1244	-0.9296
Eig. Value:	-1.5014	-1.2071	-0.8758
O:	-0.8642	0.0607	0.1027
	0.1463	-1.3492	-0.4346
	0.1050	-0.3307	-1.2689
Eig. Value:	-0.8384	-1.7189	-0.9250
O:	-1.1393	-0.2743	-0.0384
	-0.2212	-1.2371	0.0829
	-0.1048	-0.0015	-1.0530
Eig. Value:	-0.8941	-1.4412	-1.0940
O:	-0.8383	-0.0321	-0.0345
	-0.0142	-0.9691	-0.2709
	-0.0607	-0.2485	-1.6913
Eig. Value:	-0.8343	-0.8865	-1.7779
O:	-1.8302	-0.0087	-0.0397
	0.0079	-0.6985	-0.0063
	-0.1145	-0.0755	-1.1046
Eig. Value:	-1.8383	-0.6944	-1.1006
H:	1.1949	0.2192	-0.1477
	0.3499	0.4558	-0.0437
	-0.1759	-0.0242	0.3234
Eig. Value:	1.3188	0.3647	0.2907
H:	0.7290	-0.4002	0.4528
	-0.3317	0.6671	-0.2580
	0.2607	-0.1272	0.4808
Eig. Value:	1.2650	0.3978	0.2143
H:	0.3804	-0.1063	-0.0554
	-0.2726	1.3197	0.3615
	-0.0951	0.3099	0.4033
Eig. Value:	0.3453	1.4676	0.2905
H:	0.3542	-0.0232	-0.0943
	-0.0055	0.3305	0.3674
	-0.0305	0.1335	1.0268
Eig. Value:	0.3491	0.2495	1.1129
H:	0.3937	0.1946	-0.1628
	0.1546	0.9152	-0.3684
	-0.1229	-0.3485	0.5630
Eig. Value:	0.3639	1.2006	0.3075
H:	0.6391	0.2496	0.2210
	0.1862	0.4183	0.1401
	0.2718	0.2198	0.4742
Eig. Value:	0.9627	0.2638	0.3051
H:	0.2839	0.0241	-0.0442
	-0.0117	0.6788	0.4200
	-0.0497	0.3982	0.6623
Eig. Value:	0.3115	1.0808	0.2328
H:	0.4110	-0.0158	0.1891
	0.0213	0.2184	-0.0082
	0.2406	-0.1304	1.3165
Eig. Value:	0.3647	0.2124	1.3688
H:	1.0581	0.2643	-0.3286
	0.2424	0.3305	-0.0244
	-0.1979	0.0003	0.3098
Eig. Value:	1.2101	0.3093	0.1790
H:	1.2256	-0.2906	0.3134
	-0.2705	0.3059	-0.0291
	0.2171	-0.0412	0.2519
Eig. Value:	1.3673	0.2495	0.1665
S:	-1.0458	-0.0568	-0.1194
	-0.1489	-1.1616	0.2014
	-0.0627	0.0595	-0.8534
Eig. Value:	-1.0704	-1.2365	-0.7539
S:	2.6737	-0.2629	-0.0985
	0.0370	3.8214	-0.5017
	-0.0318	-0.2339	2.8333
Eig. Value:	2.5900	3.9492	2.7891
Na:	1.0930	0.0165	-0.0170
	-0.0209	1.0902	0.0982
	0.0678	-0.0091	1.1794
Eig. Value:	1.0942	1.0658	1.2026
Na:	0.9827	0.0364	-0.0228
	0.0117	0.9908	0.0315
	-0.0710	-0.0966	1.2511
Eig. Value:	0.9614	0.9994	1.2639
O:	-1.1965	0.0312	-0.5499
	0.0556	-1.0192	0.2654
	-0.6107	0.0138	-1.7912
Eig. Value:	-0.8342	-1.0091	-2.1635
O:	-1.8707	-0.4569	0.2680
	-0.5952	-1.3233	0.1794
	0.3361	0.0840	-1.0740
Eig. Value:	-2.2786	-1.0383	-0.9511
O:	-1.2113	0.5615	0.3592
	0.4828	-2.5533	-0.4897
	0.2833	-0.1963	-1.3099
Eig. Value:	-0.9087	-2.8532	-1.3126
O:	-1.4232	-0.2042	-0.1530
	-0.0725	-1.2315	0.0327
	-0.0542	0.1244	-0.9296
Eig. Value:	-1.5014	-1.2071	-0.8758
O:	-0.8642	-0.0607	0.1027
	-0.1463	-1.3492	0.4346
	0.1050	0.3307	-1.2689
Eig. Value:	-0.8384	-1.7189	-0.9250
O:	-1.1393	0.2743	-0.0384
	0.2212	-1.2371	-0.0829
	-0.1048	0.0015	-1.0530
Eig. Value:	-0.8941	-1.4412	-1.0940
O:	-0.8383	0.0321	-0.0345
	0.0142	-0.9691	0.2709
	-0.0607	0.2485	-1.6913
Eig. Value:	-0.8343	-0.8865	-1.7779
O:	-1.8302	0.0087	-0.0397
	-0.0079	-0.6985	0.0063
	-0.1145	0.0755	-1.1046
Eig. Value:	-1.8383	-0.6944	-1.1006
H:	1.1949	-0.2192	-0.1477
	-0.3499	0.4558	0.0437
	-0.1759	0.0242	0.3234
Eig. Value:	1.3188	0.3647	0.2907
H:	0.7290	0.4002	0.4528
	0.3317	0.6671	0.2580
	0.2607	0.1272	0.4808
Eig. Value:	1.2650	0.3978	0.2143
H:	0.3804	0.1063	-0.0554
	0.2726	1.3197	-0.3615
	-0.0951	-0.3099	0.4033
Eig. Value:	0.3453	1.4676	0.2905
H:	0.3542	0.0232	-0.0943
	0.0055	0.3305	-0.3674
	-0.0305	-0.1335	1.0268
Eig. Value:	0.3491	0.2495	1.1129
H:	0.3937	-0.1946	-0.1628
	-0.1546	0.9152	0.3684
	-0.1229	0.3485	0.5630
Eig. Value:	0.3639	1.2006	0.3075
H:	0.6391	-0.2496	0.2210
	-0.1862	0.4183	-0.1401
	0.2718	-0.2198	0.4742
Eig. Value:	0.9627	0.2638	0.3051
H:	0.2839	-0.0241	-0.0442
	0.0117	0.6788	-0.4200
	-0.0497	-0.3982	0.6623
Eig. Value:	0.3115	1.0808	0.2328
H:	0.4110	0.0158	0.1891
	-0.0213	0.2184	0.0082
	0.2406	0.1304	1.3165
Eig. Value:	0.3647	0.2124	1.3688
H:	1.0581	-0.2643	-0.3286
	-0.2424	0.3305	0.0244
	-0.1979	-0.0003	0.3098
Eig. Value:	1.2101	0.3093	0.1790
H:	1.2256	0.2906	0.3134
	0.2705	0.3059	0.0291
	0.2171	0.0412	0.2519
Eig. Value:	1.3673	0.2495	0.1665