-    Calcium Thiosulfate     -    Ca(SO3)36H2O

Theoretical atomic positions and lattice parameters at experimental volum from Acta crystallographic, Section C, Crystal Structure Communications, 2004, 60 

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:  P-1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  5.8585  7.7606  10.7239 
Angles (°):  73.56  80.84  89.64 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.5910  0.8747  0.2646 
S:  0.1451  0.3795  0.1529 
S:  0.0647  0.1804  0.3235 
O:  0.8827  0.0619  0.3107 
O:  0.9788  0.2685  0.4271 
O:  0.2756  0.0824  0.3529 
O:  0.4903  0.7630  0.5066 
O:  0.2782  0.8736  0.1398 
O:  0.9315  0.7008  0.3340 
O:  0.4525  0.5652  0.3171 
O:  0.6295  0.1913  0.0972 
O:  0.7971  0.8473  0.0610 
H:  0.5660  0.8301  0.5567 
H:  0.3198  0.7681  0.5318 
H:  0.3125  0.8191  0.0654 
H:  0.1379  0.8101  0.2010 
H:  0.9388  0.5715  0.3446 
H:  0.9612  0.7192  0.4181 
H:  0.3639  0.5231  0.2599 
H:  0.4736  0.4557  0.3888 
H:  0.7567  0.2537  0.1187 
H:  0.4868  0.2580  0.1128 
H:  0.8230  0.7423  0.0279 
H:  0.7875  0.9477  0.9796 
Ca:  0.4090  0.1253  0.7354 
S:  0.8549  0.6205  0.8471 
S:  0.9353  0.8196  0.6765 
O:  0.1173  0.9381  0.6893 
O:  0.0212  0.7315  0.5729 
O:  0.7244  0.9176  0.6471 
O:  0.5097  0.2370  0.4934 
O:  0.7218  0.1264  0.8602 
O:  0.0685  0.2992  0.6660 
O:  0.5475  0.4348  0.6829 
O:  0.3705  0.8087  0.9028 
O:  0.2029  0.1527  0.9390 
H:  0.4340  0.1699  0.4433 
H:  0.6802  0.2319  0.4682 
H:  0.6875  0.1809  0.9346 
H:  0.8621  0.1899  0.7990 
H:  0.0612  0.4285  0.6554 
H:  0.0388  0.2808  0.5819 
H:  0.6361  0.4769  0.7401 
H:  0.5264  0.5443  0.6112 
H:  0.2433  0.7463  0.8813 
H:  0.5132  0.7420  0.8872 
H:  0.1770  0.2577  0.9721 
H:  0.2125  0.0523  0.0204 
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: 

Size:

  
Nx:  Ny:  Nz:    
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.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Ag
53
53
53
53
4.558e+39
10.4
1.873e+39
4.3
6.431e+39
14.7
5
Au
61
62
62
64
6
Ag
64
64
64
65
1.227e+39
2.8
5.788e+38
1.3
1.806e+39
4.1
7
Ag
68
68
68
68
5.775e+38
1.3
5.583e+38
1.3
1.136e+39
2.6
8
Au
71
72
73
74
9
Ag
78
78
78
78
4.323e+39
9.9
1.896e+39
4.3
6.219e+39
14.2
10
Au
82
84
82
82
11
Ag
84
86
84
84
7.127e+38
1.6
3.327e+38
0.8
1.045e+39
2.4
12
Ag
90
90
90
90
2.097e+39
4.8
5.491e+38
1.3
2.647e+39
6.1
13
Au
96
96
97
96
14
Ag
100
100
100
100
1.472e+39
3.4
1.338e+39
3.1
2.810e+39
6.4
15
Au
101
103
103
109
16
Ag
110
110
110
110
1.020e+39
2.3
5.831e+38
1.3
1.603e+39
3.7
17
Ag
116
116
116
116
1.439e+39
3.3
9.314e+38
2.1
2.370e+39
5.4
18
Au
128
130
131
129
19
Ag
132
132
132
132
7.557e+38
1.7
1.012e+39
2.3
1.768e+39
4.0
20
Ag
136
136
136
136
9.836e+38
2.2
9.742e+38
2.2
1.958e+39
4.5
21
Au
137
139
139
137
22
Au
145
146
146
146
23
Ag
146
148
147
147
2.054e+39
4.7
5.067e+38
1.2
2.561e+39
5.9
24
Au
151
154
151
153
25
Ag
154
154
154
154
4.431e+38
1.0
3.667e+38
0.8
8.097e+38
1.9
26
Au
165
166
166
165
27
Ag
168
168
168
168
8.132e+38
1.9
1.033e+39
2.4
1.847e+39
4.2
28
Au
171
171
172
172
29
Ag
172
172
178
172
1.505e+39
3.4
1.845e+39
4.2
3.350e+39
7.7
30
Au
178
179
179
179
31
Ag
179
179
181
180
7.199e+38
1.6
5.493e+38
1.3
1.269e+39
2.9
32
Au
187
190
188
190
33
Ag
194
194
194
194
6.664e+38
1.5
3.555e+38
0.8
1.022e+39
2.3
34
Au
195
196
195
200
35
Ag
208
208
208
208
4.566e+38
1.0
3.640e+38
0.8
8.206e+38
1.9
36
Au
209
210
212
212
37
Ag
212
212
214
214
1.625e+39
3.7
1.379e+39
3.2
3.004e+39
6.9
38
Au
215
219
219
221
39
Ag
235
235
235
235
1.005e+39
2.3
1.073e+39
2.5
2.077e+39
4.8
40
Ag
238
238
238
238
9.865e+38
2.3
3.415e+38
0.8
1.328e+39
3.0
41
Au
239
244
239
239
42
Au
249
258
252
249
43
Ag
266
266
266
266
5.110e+38
1.2
6.241e+38
1.4
1.135e+39
2.6
44
Au
266
267
266
268
45
Au
273
275
274
274
46
Ag
275
275
275
275
6.301e+38
1.4
3.957e+38
0.9
1.026e+39
2.3
47
Ag
288
288
288
288
3.269e+38
0.7
2.282e+38
0.5
5.551e+38
1.3
48
Au
296
296
296
296
49
Au
306
307
307
306
50
Ag
312
312
312
312
1.968e+39
4.5
2.034e+39
4.7
4.002e+39
9.2
51
Au
317
317
317
317
52
Ag
317
317
317
317
2.171e+39
5.0
1.967e+39
4.5
4.138e+39
9.5
53
Au
325
327
325
326
54
Ag
327
330
327
327
1.351e+39
3.1
9.935e+38
2.3
2.345e+39
5.4
55
Ag
335
335
335
335
5.522e+38
1.3
1.425e+38
0.3
6.947e+38
1.6
56
Au
335
336
336
335
57
Au
339
339
340
341
58
Ag
351
351
351
351
8.063e+38
1.8
1.110e+39
2.5
1.916e+39
4.4
59
Au
414
414
414
414
60
Ag
417
417
417
417
3.564e+40
81.5
6.565e+39
15.0
4.221e+40
96.5
61
Ag
444
444
444
444
4.000e+39
9.1
4.524e+39
10.3
8.524e+39
19.5
62
Au
445
455
446
448
63
Ag
484
484
484
484
1.778e+39
4.1
2.440e+39
5.6
4.218e+39
9.6
64
Au
494
495
494
497
65
Ag
508
508
508
508
1.643e+39
3.8
1.957e+39
4.5
3.600e+39
8.2
66
Au
509
511
509
509
67
Au
516
517
516
516
68
Au
519
519
519
519
69
Ag
519
521
521
519
1.165e+39
2.7
6.890e+38
1.6
1.854e+39
4.2
70
Ag
521
529
523
521
1.156e+39
2.6
1.594e+39
3.6
2.750e+39
6.3
71
Ag
532
532
532
532
5.284e+38
1.2
3.766e+38
0.9
9.050e+38
2.1
72
Au
535
547
542
543
73
Ag
559
559
559
559
3.987e+39
9.1
1.812e+39
4.1
5.799e+39
13.3
74
Au
562
562
562
566
75
Ag
571
571
571
571
1.374e+40
31.4
2.318e+39
5.3
1.606e+40
36.7
76
Au
582
585
585
592
77
Ag
605
605
605
605
4.211e+39
9.6
1.519e+39
3.5
5.731e+39
13.1
78
Au
609
609
610
609
79
Au
613
614
614
617
80
Ag
617
617
617
619
2.075e+39
4.7
1.141e+39
2.6
3.216e+39
7.4
81
Au
631
632
631
636
82
Au
640
646
650
646
83
Ag
661
661
661
661
2.986e+39
6.8
6.003e+38
1.4
3.586e+39
8.2
84
Ag
685
685
685
685
2.489e+39
5.7
1.067e+39
2.4
3.556e+39
8.1
85
Au
698
700
698
698
86
Ag
700
701
700
700
7.748e+38
1.8
3.271e+38
0.7
1.102e+39
2.5
87
Au
703
710
707
708
88
Ag
710
723
710
710
1.343e+39
3.1
1.626e+39
3.7
2.969e+39
6.8
89
Au
729
731
729
735
90
Ag
743
743
743
743
2.089e+39
4.8
3.299e+39
7.5
5.387e+39
12.3
91
Au
768
769
768
789
92
Ag
789
789
789
789
2.528e+38
0.6
3.114e+38
0.7
5.641e+38
1.3
93
Au
839
841
839
839
94
Au
849
854
857
857
95
Ag
857
857
857
859
1.273e+39
2.9
8.239e+38
1.9
2.096e+39
4.8
96
Ag
883
883
883
883
9.059e+38
2.1
8.050e+38
1.8
1.711e+39
3.9
97
Au
900
902
902
901
98
Ag
909
909
909
909
1.627e+39
3.7
6.642e+38
1.5
2.291e+39
5.2
99
Au
915
915
915
919
100
Ag
923
923
923
923
1.456e+39
3.3
1.702e+39
3.9
3.158e+39
7.2
101
Ag
951
951
951
951
1.237e+39
2.8
1.699e+39
3.9
2.936e+39
6.7
102
Au
952
952
952
952
103
Au
972
972
972
993
104
Ag
993
993
993
997
1.736e+40
39.7
6.961e+38
1.6
1.806e+40
41.3
105
Ag
1080
1080
1080
1080
3.804e+39
8.7
4.678e+39
10.7
8.482e+39
19.4
106
Au
1084
1094
1096
1087
107
Ag
1150
1150
1150
1150
3.630e+39
8.3
5.172e+39
11.8
8.802e+39
20.1
108
Au
1157
1178
1167
1158
109
Ag
1533
1533
1533
1533
1.073e+39
2.5
6.134e+38
1.4
1.686e+39
3.9
110
Au
1537
1537
1540
1537
111
Au
1550
1550
1550
1552
112
Au
1566
1567
1567
1566
113
Ag
1567
1567
1569
1567
6.181e+38
1.4
7.328e+38
1.7
1.351e+39
3.1
114
Ag
1574
1574
1574
1574
3.221e+38
0.7
3.633e+38
0.8
6.853e+38
1.6
115
Au
1580
1580
1581
1581
116
Ag
1587
1587
1587
1587
3.382e+38
0.8
2.032e+38
0.5
5.414e+38
1.2
117
Au
1611
1612
1615
1611
118
Ag
1621
1621
1621
1621
2.474e+39
5.7
2.124e+39
4.9
4.597e+39
10.5
119
Ag
1628
1628
1628
1628
9.593e+38
2.2
8.499e+38
1.9
1.809e+39
4.1
120
Au
1635
1635
1637
1640
121
Ag
3030
3030
3030
3030
3.688e+40
84.3
1.090e+39
2.5
3.797e+40
86.8
122
Au
3038
3038
3053
3043
123
Ag
3108
3108
3108
3108
1.805e+40
41.3
1.494e+40
34.2
3.300e+40
75.5
124
Au
3109
3116
3113
3124
125
Ag
3124
3124
3124
3125
2.177e+40
49.8
3.276e+39
7.5
2.505e+40
57.3
126
Au
3126
3126
3136
3134
127
Ag
3155
3155
3155
3155
1.396e+40
31.9
4.732e+39
10.8
1.869e+40
42.7
128
Au
3160
3161
3161
3160
129
Au
3174
3176
3174
3174
130
Ag
3176
3199
3176
3176
1.719e+40
39.3
9.303e+39
21.3
2.650e+40
60.6
131
Ag
3199
3208
3199
3199
5.627e+39
12.9
4.485e+39
10.3
1.011e+40
23.1
132
Au
3218
3228
3219
3235
133
Ag
3235
3235
3235
3235
8.851e+39
20.2
5.487e+39
12.5
1.434e+40
32.8
134
Au
3241
3243
3246
3241
135
Ag
3257
3257
3257
3257
1.285e+40
29.4
5.381e+39
12.3
1.823e+40
41.7
136
Au
3288
3288
3289
3302
137
Au
3347
3354
3352
3354
138
Ag
3354
3359
3354
3355
2.768e+40
63.3
1.000e+40
22.9
3.768e+40
86.2
139
Ag
3416
3416
3416
3416
3.061e+40
70.0
1.312e+40
30.0
4.373e+40
100.0
140
Au
3416
3430
3417
3416
141
Au
3475
3476
3481
3479
142
Ag
3481
3481
3481
3481
3.450e+40
78.9
8.954e+39
20.5
4.345e+40
99.4
143
Ag
3503
3503
3503
3503
2.242e+40
51.3
4.238e+39
9.7
2.665e+40
60.9
144
Au
3510
3510
3519
3511
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.