-    MATTEUCCITE     -    NaHSO4H2O

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database; code 0011929 

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:  9  Cc 
Lattice parameters (Å):  7.7990  7.7900  8.2300 
Angles (°):  90.0  119.95  90.0 

Symmetry (theoretical): 

Space group:  9  Cc 
Lattice parameters (Å):  5.3031  5.3031  8.0100 
Angles (°):  68.85  111.46  89.72 

Cell contents: 

Number of atoms:  20 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Na:  0.5015  0.0499  0.9917 
S:  0.1303  0.1416  0.2464 
O:  0.3194  0.2322  0.1514 
O:  0.8504  0.2894  0.1244 
O:  0.2136  0.2260  0.4223 
O:  0.1338  0.8485  0.3136 
O:  0.5396  0.6467  0.2405 
H:  0.3983  0.7022  0.2792 
H:  0.4705  0.5009  0.1948 
H:  0.4275  0.1830  0.5086 
Na:  0.9501  0.4985  0.4917 
S:  0.8584  0.8697  0.7464 
O:  0.7678  0.6806  0.6514 
O:  0.7106  0.1496  0.6244 
O:  0.7740  0.7864  0.9223 
O:  0.1515  0.8662  0.8136 
O:  0.3533  0.4604  0.7405 
H:  0.2978  0.6017  0.7792 
H:  0.4991  0.5295  0.6948 
H:  0.8170  0.5725  0.0086 
Atom type  X  Y  Z 

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
B'
65
65
66
65
5.441e+38
0.3
8.799e+38
0.5
1.424e+39
0.9
5
A'
92
92
92
92
7.390e+38
0.4
5.950e+38
0.4
1.334e+39
0.8
6
B'
103
103
104
103
5.256e+38
0.3
5.631e+38
0.3
1.089e+39
0.7
7
B'
107
107
109
107
6.216e+38
0.4
6.706e+38
0.4
1.292e+39
0.8
8
A'
117
118
117
118
1.812e+39
1.1
5.761e+38
0.4
2.388e+39
1.5
9
A'
126
127
126
129
8.709e+38
0.5
1.034e+39
0.6
1.905e+39
1.2
10
B'
141
141
141
141
1.044e+39
0.6
1.760e+39
1.1
2.804e+39
1.7
11
A'
151
152
151
154
9.215e+38
0.6
1.604e+38
0.1
1.082e+39
0.7
12
A'
155
158
155
158
4.883e+38
0.3
2.081e+38
0.1
6.964e+38
0.4
13
B'
174
174
184
174
1.682e+38
0.1
2.159e+38
0.1
3.841e+38
0.2
14
B'
187
187
189
187
5.940e+37
0.0
9.775e+37
0.1
1.572e+38
0.1
15
B'
190
190
194
190
1.540e+39
0.9
2.571e+39
1.6
4.112e+39
2.5
16
A'
199
220
199
202
1.024e+39
0.6
8.635e+38
0.5
1.887e+39
1.1
17
B'
222
222
228
222
1.026e+38
0.1
1.410e+38
0.1
2.436e+38
0.1
18
A'
228
233
235
228
8.459e+38
0.5
4.548e+38
0.3
1.301e+39
0.8
19
A'
235
243
237
259
4.571e+38
0.3
3.200e+38
0.2
7.771e+38
0.5
20
B'
259
259
259
264
3.402e+38
0.2
3.982e+38
0.2
7.384e+38
0.4
21
B'
276
276
287
276
4.029e+38
0.2
4.302e+38
0.3
8.332e+38
0.5
22
A'
292
293
292
298
1.150e+38
0.1
6.680e+37
0.0
1.818e+38
0.1
23
A'
322
324
322
328
5.761e+37
0.0
2.864e+37
0.0
8.625e+37
0.1
24
B'
336
336
336
336
2.330e+38
0.1
3.409e+38
0.2
5.739e+38
0.3
25
A'
406
411
406
413
9.818e+39
6.0
8.034e+39
4.9
1.785e+40
10.9
26
B'
423
423
423
423
6.582e+38
0.4
1.085e+39
0.7
1.743e+39
1.1
27
A'
428
432
428
436
7.574e+39
4.6
5.626e+39
3.4
1.320e+40
8.0
28
B'
492
492
492
492
1.749e+39
1.1
2.437e+39
1.5
4.185e+39
2.5
29
B'
554
554
554
554
3.651e+39
2.2
3.903e+39
2.4
7.555e+39
4.6
30
A'
556
556
556
569
5.070e+39
3.1
1.682e+39
1.0
6.752e+39
4.1
31
B'
569
569
571
572
4.428e+39
2.7
7.376e+39
4.5
1.180e+40
7.2
32
A'
576
583
576
577
2.932e+39
1.8
1.945e+39
1.2
4.877e+39
3.0
33
A'
596
599
596
599
5.086e+39
3.1
5.836e+39
3.5
1.092e+40
6.6
34
B'
599
603
608
608
4.704e+39
2.9
5.759e+39
3.5
1.046e+40
6.4
35
B'
632
632
637
632
9.661e+37
0.1
1.217e+38
0.1
2.183e+38
0.1
36
A'
637
648
638
637
3.313e+39
2.0
3.597e+39
2.2
6.910e+39
4.2
37
A'
739
742
739
742
2.566e+38
0.2
1.391e+38
0.1
3.958e+38
0.2
38
B'
742
748
743
770
7.674e+37
0.0
1.252e+38
0.1
2.020e+38
0.1
39
B'
772
772
775
772
3.408e+38
0.2
5.728e+38
0.3
9.136e+38
0.6
40
A'
775
791
776
775
1.543e+39
0.9
7.949e+38
0.5
2.338e+39
1.4
41
A'
906
906
906
911
7.348e+39
4.5
4.036e+39
2.5
1.138e+40
6.9
42
B'
911
911
913
937
2.654e+38
0.2
4.464e+38
0.3
7.118e+38
0.4
43
A'
972
984
972
1026
1.565e+41
95.2
7.964e+39
4.8
1.645e+41
100.0
44
B'
1027
1027
1032
1027
4.749e+38
0.3
5.211e+38
0.3
9.960e+38
0.6
45
A'
1050
1050
1050
1077
4.320e+39
2.6
5.086e+37
0.0
4.371e+39
2.7
46
B'
1082
1082
1087
1082
6.430e+38
0.4
1.076e+39
0.7
1.719e+39
1.0
47
B'
1140
1140
1142
1140
2.531e+38
0.2
2.975e+38
0.2
5.506e+38
0.3
48
A'
1164
1195
1164
1167
1.173e+40
7.1
2.604e+39
1.6
1.433e+40
8.7
49
A'
1215
1227
1215
1227
2.081e+39
1.3
9.217e+38
0.6
3.003e+39
1.8
50
B'
1227
1241
1278
1228
2.987e+39
1.8
4.185e+39
2.5
7.173e+39
4.4
51
B'
1313
1313
1317
1313
3.118e+38
0.2
4.531e+38
0.3
7.648e+38
0.5
52
A'
1319
1332
1319
1324
1.482e+39
0.9
2.567e+38
0.2
1.739e+39
1.1
53
A'
1606
1606
1606
1606
1.648e+39
1.0
1.232e+39
0.7
2.880e+39
1.8
54
B'
1612
1612
1622
1612
1.303e+39
0.8
1.924e+39
1.2
3.227e+39
2.0
55
A'
2089
2142
2089
2214
5.856e+40
35.6
1.486e+40
9.0
7.341e+40
44.6
56
B'
2271
2271
2322
2271
1.755e+40
10.7
1.912e+40
11.6
3.667e+40
22.3
57
A'
3302
3302
3302
3303
5.894e+40
35.8
6.555e+39
4.0
6.549e+40
39.8
58
A'
3306
3308
3306
3308
5.307e+40
32.3
1.434e+40
8.7
6.741e+40
41.0
59
B'
3308
3316
3314
3308
5.410e+39
3.3
8.601e+39
5.2
1.401e+40
8.5
60
B'
3316
3351
3343
3316
4.805e+38
0.3
7.627e+38
0.5
1.243e+39
0.8
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.