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

Symmetry (theoretical): 

Space group:  Cc 
Lattice parameters (Å):  5.4562  5.4562  8.4910 
Angles (°):  68.69  111.30  89.63 

Cell contents: 

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

Atomic positions (theoretical):

Na:  0.4970  0.0514  0.9929 
S:  0.1413  0.1491  0.2455 
O:  0.3355  0.2321  0.1639 
O:  0.8715  0.2957  0.1239 
O:  0.2147  0.2342  0.4118 
O:  0.1449  0.8630  0.3123 
O:  0.5409  0.6540  0.2421 
H:  0.4037  0.7109  0.2777 
H:  0.4759  0.5078  0.2036 
H:  0.4167  0.1773  0.4994 
Na:  0.9486  0.5030  0.4929 
S:  0.8509  0.8587  0.7455 
O:  0.7679  0.6645  0.6639 
O:  0.7043  0.1285  0.6239 
O:  0.7658  0.7853  0.9118 
O:  0.1370  0.8551  0.8123 
O:  0.3460  0.4591  0.7421 
H:  0.2891  0.5963  0.7777 
H:  0.4922  0.5241  0.7036 
H:  0.8227  0.5833  0.9994 
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
B'
69
69
69
69
3.692e+38
0.4
3.386e+38
0.4
7.078e+38
0.7
5
A'
75
75
75
81
1.645e+38
0.2
1.270e+38
0.1
2.915e+38
0.3
6
A'
81
81
81
84
5.913e+38
0.6
7.100e+38
0.7
1.301e+39
1.4
7
B'
90
90
90
90
6.762e+36
0.0
5.072e+36
0.0
1.183e+37
0.0
8
B'
101
108
108
101
1.563e+39
1.6
1.201e+39
1.3
2.764e+39
2.9
9
B'
108
109
109
108
5.683e+38
0.6
6.038e+38
0.6
1.172e+39
1.2
10
A'
112
113
113
113
7.354e+38
0.8
1.077e+39
1.1
1.812e+39
1.9
11
B'
120
120
120
120
1.318e+37
0.0
9.882e+36
0.0
2.306e+37
0.0
12
A'
120
125
125
121
5.966e+38
0.6
6.358e+38
0.7
1.232e+39
1.3
13
A'
132
134
134
132
1.509e+39
1.6
6.071e+37
0.1
1.570e+39
1.6
14
B'
138
139
139
138
2.956e+37
0.0
2.450e+37
0.0
5.406e+37
0.1
15
A'
149
167
168
150
3.611e+38
0.4
3.322e+38
0.3
6.934e+38
0.7
16
B'
171
172
172
171
1.528e+39
1.6
1.294e+39
1.4
2.822e+39
2.9
17
B'
187
188
188
187
1.123e+38
0.1
8.925e+37
0.1
2.015e+38
0.2
18
A'
191
199
199
204
1.491e+39
1.6
1.541e+39
1.6
3.032e+39
3.2
19
A'
206
207
207
215
8.761e+38
0.9
5.079e+38
0.5
1.384e+39
1.4
20
B'
215
215
215
222
2.219e+38
0.2
2.358e+38
0.2
4.576e+38
0.5
21
B'
244
249
249
244
8.229e+37
0.1
6.935e+37
0.1
1.516e+38
0.2
22
A'
251
252
252
253
2.016e+38
0.2
2.067e+38
0.2
4.083e+38
0.4
23
A'
261
262
262
272
1.019e+38
0.1
3.267e+37
0.0
1.346e+38
0.1
24
B'
289
289
289
289
3.938e+38
0.4
2.954e+38
0.3
6.892e+38
0.7
25
A'
403
404
404
406
6.773e+39
7.1
5.483e+39
5.7
1.226e+40
12.8
26
B'
417
417
417
417
8.591e+38
0.9
8.581e+38
0.9
1.717e+39
1.8
27
A'
419
422
422
426
7.743e+39
8.1
9.969e+39
10.4
1.771e+40
18.5
28
B'
464
464
464
464
1.415e+39
1.5
1.503e+39
1.6
2.917e+39
3.0
29
B'
551
551
551
551
3.098e+39
3.2
2.622e+39
2.7
5.720e+39
6.0
30
A'
555
555
555
565
3.818e+39
4.0
1.895e+39
2.0
5.713e+39
6.0
31
B'
565
565
565
567
3.704e+39
3.9
3.514e+39
3.7
7.218e+39
7.5
32
A'
570
573
573
571
2.742e+39
2.9
2.722e+39
2.8
5.464e+39
5.7
33
A'
587
587
587
588
5.386e+39
5.6
8.103e+39
8.5
1.349e+40
14.1
34
B'
588
596
596
594
3.303e+39
3.4
2.631e+39
2.7
5.934e+39
6.2
35
B'
642
642
642
642
1.243e+38
0.1
9.571e+37
0.1
2.200e+38
0.2
36
A'
643
651
651
644
1.556e+39
1.6
1.916e+39
2.0
3.473e+39
3.6
37
B'
749
749
749
749
4.503e+37
0.0
3.872e+37
0.0
8.374e+37
0.1
38
A'
750
754
754
773
2.983e+38
0.3
2.209e+38
0.2
5.192e+38
0.5
39
B'
774
774
774
774
7.852e+38
0.8
4.691e+38
0.5
1.254e+39
1.3
40
A'
774
782
782
775
1.207e+39
1.3
5.290e+38
0.6
1.736e+39
1.8
41
A'
872
872
872
880
1.678e+40
17.5
2.857e+39
3.0
1.964e+40
20.5
42
B'
880
881
881
902
2.522e+38
0.3
2.251e+38
0.2
4.773e+38
0.5
43
B'
971
973
973
971
3.299e+38
0.3
2.726e+38
0.3
6.025e+38
0.6
44
A'
974
977
977
984
7.721e+40
80.6
7.342e+39
7.7
8.455e+40
88.3
45
A'
999
999
999
1048
5.171e+40
54.0
3.394e+39
3.5
5.510e+40
57.5
46
B'
1058
1060
1060
1058
5.028e+38
0.5
5.091e+38
0.5
1.012e+39
1.1
47
B'
1147
1148
1148
1147
2.178e+38
0.2
1.888e+38
0.2
4.066e+38
0.4
48
A'
1154
1167
1167
1161
6.773e+39
7.1
4.778e+39
5.0
1.155e+40
12.1
49
A'
1196
1197
1197
1207
1.637e+39
1.7
9.235e+38
1.0
2.560e+39
2.7
50
B'
1207
1242
1242
1212
2.580e+39
2.7
1.936e+39
2.0
4.516e+39
4.7
51
B'
1314
1314
1314
1314
1.418e+38
0.1
1.485e+38
0.2
2.902e+38
0.3
52
A'
1317
1324
1324
1320
1.124e+39
1.2
3.611e+38
0.4
1.485e+39
1.6
53
A'
1605
1605
1605
1605
1.172e+39
1.2
1.476e+39
1.5
2.649e+39
2.8
54
B'
1608
1613
1613
1608
8.971e+38
0.9
6.780e+38
0.7
1.575e+39
1.6
55
A'
2345
2362
2362
2452
7.208e+40
75.2
2.373e+40
24.8
9.581e+40
100.0
56
B'
2491
2508
2508
2491
1.605e+40
16.8
1.585e+40
16.5
3.190e+40
33.3
57
A'
3292
3293
3293
3292
7.893e+40
82.4
6.269e+39
6.5
8.520e+40
88.9
58
B'
3301
3302
3302
3301
2.895e+39
3.0
2.242e+39
2.3
5.137e+39
5.4
59
A'
3303
3306
3306
3305
1.677e+40
17.5
2.312e+40
24.1
3.989e+40
41.6
60
B'
3307
3338
3338
3307
2.903e+39
3.0
2.267e+39
2.4
5.170e+39
5.4
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.