- KLEBELSBERGITE - Sb₄O₄(OH)₂SO₄

Theoretical atomic positions. Latice parameters fixed as in 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:	29		Pca2_1
Lattice parameters (Å):	5.7660	11.2740		14.8870
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	29		Pca2_1
Lattice parameters (Å):	5.7660	11.2740		14.8870
Angles (°):	90	90		90

Cell contents:

Number of atoms:	68
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Sb:	0.4745	0.3682	0.2494
Sb:	0.4077	0.0861	0.0977
Sb:	0.1552	0.4078	0.4284
Sb:	0.0699	0.1410	0.2694
S:	0.6865	0.2662	0.5059
O:	0.8622	0.2577	0.4331
O:	0.6641	0.3912	0.5330
O:	0.4647	0.2173	0.4756
O:	0.7695	0.1961	0.5854
O:	0.2681	0.4646	0.1803
O:	0.3243	0.2032	0.1865
O:	0.4323	0.4884	0.3644
O:	0.1279	0.0083	0.1684
O:	0.2961	0.0597	0.3401
O:	0.2052	0.3118	0.3204
H:	0.3420	0.5167	0.1351
H:	0.3708	0.1110	0.3855
Sb:	0.5255	0.6318	0.7494
Sb:	0.5923	0.9139	0.5977
Sb:	0.8448	0.5922	0.9284
Sb:	0.9301	0.8590	0.7694
S:	0.3135	0.7338	0.0059
O:	0.1378	0.7423	0.9331
O:	0.3359	0.6088	0.0330
O:	0.5353	0.7827	0.9756
O:	0.2305	0.8039	0.0854
O:	0.7319	0.5354	0.6803
O:	0.6757	0.7968	0.6865
O:	0.5677	0.5116	0.8644
O:	0.8721	0.9917	0.6684
O:	0.7039	0.9403	0.8401
O:	0.7948	0.6882	0.8204
H:	0.6580	0.4833	0.6351
H:	0.6292	0.8890	0.8855
Sb:	0.9745	0.6318	0.2494
Sb:	0.9077	0.9139	0.0977
Sb:	0.6552	0.5922	0.4284
Sb:	0.5699	0.8590	0.2694
S:	0.1865	0.7338	0.5059
O:	0.3622	0.7423	0.4331
O:	0.1641	0.6088	0.5330
O:	0.9647	0.7827	0.4756
O:	0.2695	0.8039	0.5854
O:	0.7681	0.5354	0.1803
O:	0.8243	0.7968	0.1865
O:	0.9323	0.5116	0.3644
O:	0.6279	0.9917	0.1684
O:	0.7961	0.9403	0.3401
O:	0.7052	0.6882	0.3204
H:	0.8420	0.4833	0.1351
H:	0.8708	0.8890	0.3855
Sb:	0.0255	0.3682	0.7494
Sb:	0.0923	0.0861	0.5977
Sb:	0.3448	0.4078	0.9284
Sb:	0.4301	0.1410	0.7694
S:	0.8135	0.2662	0.0059
O:	0.6378	0.2577	0.9331
O:	0.8359	0.3912	0.0330
O:	0.0353	0.2173	0.9756
O:	0.7305	0.1961	0.0854
O:	0.2319	0.4646	0.6803
O:	0.1757	0.2032	0.6865
O:	0.0677	0.4884	0.8644
O:	0.3721	0.0083	0.6684
O:	0.2039	0.0597	0.8401
O:	0.2948	0.3118	0.8204
H:	0.1580	0.5167	0.6351
H:	0.1292	0.1110	0.8855

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):

Sb:	3.0128	0.5213	0.0315
	0.7237	4.1346	0.5122
	-0.0560	0.6058	3.0674
Eig. Value:	2.5748	4.5838	3.0562
Sb:	4.3755	0.0126	-0.1502
	0.0329	3.7137	-0.6263
	-0.7036	-0.4229	2.8048
Eig. Value:	4.5184	3.8876	2.4881
Sb:	4.4861	-0.1050	-0.1122
	-0.1920	3.9344	0.1805
	-0.3042	-0.2096	3.0779
Eig. Value:	4.5503	3.9017	3.0463
Sb:	2.9476	0.5378	-0.0406
	0.4343	4.3086	0.8991
	-0.0171	0.8763	3.2169
Eig. Value:	3.0564	4.8928	2.5239
S:	4.5611	-0.2212	0.2732
	0.0203	3.8873	-1.3290
	0.0937	-0.8822	4.2630
Eig. Value:	4.5017	2.9526	5.2570
O:	-2.4231	-0.4540	0.9251
	-0.5761	-1.4214	0.2954
	1.0436	0.2513	-1.9736
Eig. Value:	-3.3765	-1.1127	-1.3288
O:	-1.2263	0.3349	-0.0458
	0.0938	-2.7075	-0.1512
	0.0121	0.0684	-1.4392
Eig. Value:	-1.1938	-2.7391	-1.4401
O:	-2.7081	-0.4536	-0.5576
	-0.3436	-1.4675	0.1323
	-0.4783	0.0972	-1.3731
Eig. Value:	-2.9644	-1.5437	-1.0406
O:	-2.0634	0.8602	-0.5604
	1.0513	-2.1653	1.1700
	-0.9277	1.2552	-2.2525
Eig. Value:	-0.9414	-4.1234	-1.4164
O:	-1.4701	0.7703	-0.2267
	0.7295	-1.7440	0.4380
	-0.3027	0.5095	-1.5211
Eig. Value:	-0.8252	-2.6277	-1.2823
O:	-1.6813	-0.2492	0.6042
	-0.6999	-2.7542	-1.1885
	0.5104	-0.8724	-1.9625
Eig. Value:	-0.7084	-3.4659	-2.2236
O:	-2.6419	-1.3426	-0.1719
	-0.8917	-2.2166	-0.9673
	0.1938	-0.7535	-2.1345
Eig. Value:	-3.7674	-0.8951	-2.3306
O:	-2.5961	-1.0730	-0.0754
	-0.9643	-2.5650	-1.2236
	0.2781	-0.8257	-2.0588
Eig. Value:	-3.8718	-0.9133	-2.4348
O:	-1.5024	0.2840	-0.3915
	0.4612	-1.4112	0.0376
	-0.6176	0.0581	-1.4990
Eig. Value:	-2.1358	-0.8800	-1.3966
O:	-1.8399	-0.3035	0.6045
	-0.8622	-2.6578	-1.1632
	0.4587	-0.8946	-2.1099
Eig. Value:	-0.7579	-3.4628	-2.3869
H:	0.3269	-0.0477	0.0662
	0.1294	0.6228	-0.4010
	-0.1007	-0.4112	1.0473
Eig. Value:	0.3147	0.3877	1.2946
H:	0.4426	0.3064	0.2753
	0.2116	0.5091	0.2059
	0.1957	0.3178	0.8468
Eig. Value:	0.2147	0.4355	1.1483
Sb:	3.0128	0.5213	-0.0315
	0.7237	4.1346	-0.5122
	0.0560	-0.6058	3.0674
Eig. Value:	2.5748	4.5838	3.0562
Sb:	4.3755	0.0126	0.1502
	0.0329	3.7137	0.6263
	0.7036	0.4229	2.8048
Eig. Value:	4.5184	3.8876	2.4881
Sb:	4.4861	-0.1050	0.1122
	-0.1920	3.9344	-0.1805
	0.3042	0.2096	3.0779
Eig. Value:	4.5503	3.9017	3.0463
Sb:	2.9476	0.5378	0.0406
	0.4343	4.3086	-0.8991
	0.0171	-0.8763	3.2169
Eig. Value:	3.0564	4.8928	2.5239
S:	4.5611	-0.2212	-0.2732
	0.0203	3.8873	1.3290
	-0.0937	0.8822	4.2630
Eig. Value:	4.5017	2.9526	5.2570
O:	-2.4231	-0.4540	-0.9251
	-0.5761	-1.4214	-0.2954
	-1.0436	-0.2513	-1.9736
Eig. Value:	-3.3765	-1.1127	-1.3288
O:	-1.2263	0.3349	0.0458
	0.0938	-2.7075	0.1512
	-0.0121	-0.0684	-1.4392
Eig. Value:	-1.1938	-2.7391	-1.4401
O:	-2.7081	-0.4536	0.5576
	-0.3436	-1.4675	-0.1323
	0.4783	-0.0972	-1.3731
Eig. Value:	-2.9644	-1.5437	-1.0406
O:	-2.0634	0.8602	0.5604
	1.0513	-2.1653	-1.1700
	0.9277	-1.2552	-2.2525
Eig. Value:	-0.9414	-4.1234	-1.4164
O:	-1.4701	0.7703	0.2267
	0.7295	-1.7440	-0.4380
	0.3027	-0.5095	-1.5211
Eig. Value:	-0.8252	-2.6277	-1.2823
O:	-1.6813	-0.2492	-0.6042
	-0.6999	-2.7542	1.1885
	-0.5104	0.8724	-1.9625
Eig. Value:	-0.7084	-3.4659	-2.2236
O:	-2.6419	-1.3426	0.1719
	-0.8917	-2.2166	0.9673
	-0.1938	0.7535	-2.1345
Eig. Value:	-3.7674	-0.8951	-2.3306
O:	-2.5961	-1.0730	0.0754
	-0.9643	-2.5650	1.2236
	-0.2781	0.8257	-2.0588
Eig. Value:	-3.8718	-0.9133	-2.4348
O:	-1.5024	0.2840	0.3915
	0.4612	-1.4112	-0.0376
	0.6176	-0.0581	-1.4990
Eig. Value:	-2.1358	-0.8800	-1.3966
O:	-1.8399	-0.3035	-0.6045
	-0.8622	-2.6578	1.1632
	-0.4587	0.8946	-2.1099
Eig. Value:	-0.7579	-3.4628	-2.3869
H:	0.3269	-0.0477	-0.0662
	0.1294	0.6228	0.4010
	0.1007	0.4112	1.0473
Eig. Value:	0.3147	0.3877	1.2946
H:	0.4426	0.3064	-0.2753
	0.2116	0.5091	-0.2059
	-0.1957	-0.3178	0.8468
Eig. Value:	0.2147	0.4355	1.1483
Sb:	3.0128	-0.5213	0.0315
	-0.7237	4.1346	-0.5122
	-0.0560	-0.6058	3.0674
Eig. Value:	2.5748	4.5838	3.0562
Sb:	4.3755	-0.0126	-0.1502
	-0.0329	3.7137	0.6263
	-0.7036	0.4229	2.8048
Eig. Value:	4.5184	3.8876	2.4881
Sb:	4.4861	0.1050	-0.1122
	0.1920	3.9344	-0.1805
	-0.3042	0.2096	3.0779
Eig. Value:	4.5503	3.9017	3.0463
Sb:	2.9476	-0.5378	-0.0406
	-0.4343	4.3086	-0.8991
	-0.0171	-0.8763	3.2169
Eig. Value:	3.0564	4.8928	2.5239
S:	4.5611	0.2212	0.2732
	-0.0203	3.8873	1.3290
	0.0937	0.8822	4.2630
Eig. Value:	4.5017	2.9526	5.2570
O:	-2.4231	0.4540	0.9251
	0.5761	-1.4214	-0.2954
	1.0436	-0.2513	-1.9736
Eig. Value:	-3.3765	-1.1127	-1.3288
O:	-1.2263	-0.3349	-0.0458
	-0.0938	-2.7075	0.1512
	0.0121	-0.0684	-1.4392
Eig. Value:	-1.1938	-2.7391	-1.4401
O:	-2.7081	0.4536	-0.5576
	0.3436	-1.4675	-0.1323
	-0.4783	-0.0972	-1.3731
Eig. Value:	-2.9644	-1.5437	-1.0406
O:	-2.0634	-0.8602	-0.5604
	-1.0513	-2.1653	-1.1700
	-0.9277	-1.2552	-2.2525
Eig. Value:	-0.9414	-4.1234	-1.4164
O:	-1.4701	-0.7703	-0.2267
	-0.7295	-1.7440	-0.4380
	-0.3027	-0.5095	-1.5211
Eig. Value:	-0.8252	-2.6277	-1.2823
O:	-1.6813	0.2492	0.6042
	0.6999	-2.7542	1.1885
	0.5104	0.8724	-1.9625
Eig. Value:	-0.7084	-3.4659	-2.2236
O:	-2.6419	1.3426	-0.1719
	0.8917	-2.2166	0.9673
	0.1938	0.7535	-2.1345
Eig. Value:	-3.7674	-0.8951	-2.3306
O:	-2.5961	1.0730	-0.0754
	0.9643	-2.5650	1.2236
	0.2781	0.8257	-2.0588
Eig. Value:	-3.8718	-0.9133	-2.4348
O:	-1.5024	-0.2840	-0.3915
	-0.4612	-1.4112	-0.0376
	-0.6176	-0.0581	-1.4990
Eig. Value:	-2.1358	-0.8800	-1.3966
O:	-1.8399	0.3035	0.6045
	0.8622	-2.6578	1.1632
	0.4587	0.8946	-2.1099
Eig. Value:	-0.7579	-3.4628	-2.3869
H:	0.3269	0.0477	0.0662
	-0.1294	0.6228	0.4010
	-0.1007	0.4112	1.0473
Eig. Value:	0.3147	0.3877	1.2946
H:	0.4426	-0.3064	0.2753
	-0.2116	0.5091	-0.2059
	0.1957	-0.3178	0.8468
Eig. Value:	0.2147	0.4355	1.1483
Sb:	3.0128	-0.5213	-0.0315
	-0.7237	4.1346	0.5122
	0.0560	0.6058	3.0674
Eig. Value:	2.5748	4.5838	3.0562
Sb:	4.3755	-0.0126	0.1502
	-0.0329	3.7137	-0.6263
	0.7036	-0.4229	2.8048
Eig. Value:	4.5184	3.8876	2.4881
Sb:	4.4861	0.1050	0.1122
	0.1920	3.9344	0.1805
	0.3042	-0.2096	3.0779
Eig. Value:	4.5503	3.9017	3.0463
Sb:	2.9476	-0.5378	0.0406
	-0.4343	4.3086	0.8991
	0.0171	0.8763	3.2169
Eig. Value:	3.0564	4.8928	2.5239
S:	4.5611	0.2212	-0.2732
	-0.0203	3.8873	-1.3290
	-0.0937	-0.8822	4.2630
Eig. Value:	4.5017	2.9526	5.2570
O:	-2.4231	0.4540	-0.9251
	0.5761	-1.4214	0.2954
	-1.0436	0.2513	-1.9736
Eig. Value:	-3.3765	-1.1127	-1.3288
O:	-1.2263	-0.3349	0.0458
	-0.0938	-2.7075	-0.1512
	-0.0121	0.0684	-1.4392
Eig. Value:	-1.1938	-2.7391	-1.4401
O:	-2.7081	0.4536	0.5576
	0.3436	-1.4675	0.1323
	0.4783	0.0972	-1.3731
Eig. Value:	-2.9644	-1.5437	-1.0406
O:	-2.0634	-0.8602	0.5604
	-1.0513	-2.1653	1.1700
	0.9277	1.2552	-2.2525
Eig. Value:	-0.9414	-4.1234	-1.4164
O:	-1.4701	-0.7703	0.2267
	-0.7295	-1.7440	0.4380
	0.3027	0.5095	-1.5211
Eig. Value:	-0.8252	-2.6277	-1.2823
O:	-1.6813	0.2492	-0.6042
	0.6999	-2.7542	-1.1885
	-0.5104	-0.8724	-1.9625
Eig. Value:	-0.7084	-3.4659	-2.2236
O:	-2.6419	1.3426	0.1719
	0.8917	-2.2166	-0.9673
	-0.1938	-0.7535	-2.1345
Eig. Value:	-3.7674	-0.8951	-2.3306
O:	-2.5961	1.0730	0.0754
	0.9643	-2.5650	-1.2236
	-0.2781	-0.8257	-2.0588
Eig. Value:	-3.8718	-0.9133	-2.4348
O:	-1.5024	-0.2840	0.3915
	-0.4612	-1.4112	0.0376
	0.6176	0.0581	-1.4990
Eig. Value:	-2.1358	-0.8800	-1.3966
O:	-1.8399	0.3035	-0.6045
	0.8622	-2.6578	-1.1632
	-0.4587	-0.8946	-2.1099
Eig. Value:	-0.7579	-3.4628	-2.3869
H:	0.3269	0.0477	-0.0662
	-0.1294	0.6228	-0.4010
	0.1007	-0.4112	1.0473
Eig. Value:	0.3147	0.3877	1.2946
H:	0.4426	-0.3064	-0.2753
	-0.2116	0.5091	0.2059
	-0.1957	0.3178	0.8468
Eig. Value:	0.2147	0.4355	1.1483