-    KOTTIGITE     -    Zn3(AsO4)28H2O

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported 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:  12  C2/m 
Lattice parameters (Å):  12.2960  11.3130  6.1140 
Angles (°):  90  105.21  90 

Symmetry (theoretical): 

Space group:  12  C2/m 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  80.83  99.16  74.75 

Cell contents: 

Number of atoms:  37 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Zn:  0.0000  0.0000  0.0000 
Zn:  0.3831  0.3831  0.0000 
As:  0.3138  0.6862  0.3800 
O:  0.1475  0.8525  0.3974 
O:  0.4123  0.5877  0.7287 
O:  0.4438  0.7725  0.2091 
O:  0.2118  0.0167  0.8138 
O:  0.6398  0.8143  0.7115 
H:  0.8002  0.0405  0.3566 
H:  0.6864  0.0624  0.0385 
H:  0.4162  0.1846  0.4899 
H:  0.2398  0.1921  0.2774 
As:  0.6862  0.3138  0.6200 
O:  0.8525  0.1475  0.6026 
O:  0.5877  0.4123  0.2713 
O:  0.7725  0.4438  0.7909 
O:  0.0167  0.2118  0.1862 
O:  0.8143  0.6398  0.2885 
H:  0.0405  0.8002  0.6434 
H:  0.0624  0.6864  0.9615 
H:  0.1846  0.4162  0.5101 
H:  0.1921  0.2398  0.7226 
Zn:  0.6169  0.6169  0.0000 
O:  0.5562  0.2275  0.7909 
O:  0.7882  0.9833  0.1862 
O:  0.3602  0.1857  0.2885 
H:  0.1998  0.9595  0.6434 
H:  0.3136  0.9376  0.9615 
H:  0.5838  0.8154  0.5101 
H:  0.7602  0.8079  0.7226 
O:  0.2275  0.5562  0.2091 
O:  0.9833  0.7882  0.8138 
O:  0.1857  0.3602  0.7115 
H:  0.9595  0.1998  0.3566 
H:  0.9376  0.3136  0.0385 
H:  0.8154  0.5838  0.4899 
H:  0.8079  0.7602  0.2774 
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
Bg
67
67
67
67
5.040e+38
0.3
7.902e+38
0.4
1.294e+39
0.7
5
Bg
96
96
96
96
1.647e+38
0.1
1.824e+38
0.1
3.471e+38
0.2
6
Ag
99
99
99
99
7.359e+39
3.8
2.842e+39
1.5
1.020e+40
5.2
7
Au
99
99
100
99
8
Bu
104
104
104
104
9
Bg
108
108
108
108
7.498e+38
0.4
8.197e+38
0.4
1.570e+39
0.8
10
Bu
128
128
128
135
11
Ag
141
141
141
141
6.266e+39
3.2
2.127e+39
1.1
8.392e+39
4.3
12
Au
149
149
151
149
13
Bu
151
152
154
151
14
Au
154
154
156
154
15
Bu
156
158
158
158
16
Bg
158
160
160
160
6.878e+39
3.5
1.130e+40
5.8
1.818e+40
9.3
17
Bg
160
162
164
164
3.187e+39
1.6
3.431e+39
1.8
6.618e+39
3.4
18
Bu
164
164
164
164
19
Ag
164
172
172
169
2.320e+38
0.1
1.486e+38
0.1
3.806e+38
0.2
20
Ag
172
176
172
172
2.626e+39
1.3
2.777e+39
1.4
5.403e+39
2.8
21
Au
182
182
182
182
5.710e+37
0.0
6.074e+37
0.0
1.178e+38
0.1
22
Bg
182
182
183
182
5.785e+39
3.0
6.154e+39
3.2
1.194e+40
6.1
23
Bu
197
201
197
201
24
Ag
201
203
201
203
2.453e+39
1.3
1.733e+39
0.9
4.186e+39
2.1
25
Bg
203
203
203
203
1.244e+39
0.6
1.324e+39
0.7
2.568e+39
1.3
26
Au
203
203
204
204
27
Bu
206
210
206
210
28
Ag
210
217
210
214
5.892e+40
30.2
2.084e+39
1.1
6.101e+40
31.2
29
Au
217
222
221
217
30
Bg
222
222
222
222
1.296e+39
0.7
1.623e+39
0.8
2.918e+39
1.5
31
Au
237
237
237
237
32
Bg
248
248
248
248
8.211e+38
0.4
8.726e+38
0.4
1.694e+39
0.9
33
Ag
255
255
255
255
3.893e+39
2.0
3.612e+39
1.8
7.505e+39
3.8
34
Bu
259
260
259
260
35
Au
265
265
266
265
36
Bu
273
276
273
273
37
Bg
280
280
280
280
2.514e+39
1.3
4.236e+39
2.2
6.750e+39
3.5
38
Ag
284
284
284
284
2.845e+40
14.6
4.889e+39
2.5
3.334e+40
17.1
39
Bu
300
303
300
301
40
Ag
312
312
312
312
5.307e+39
2.7
7.077e+39
3.6
1.238e+40
6.3
41
Bu
322
324
322
324
42
Au
324
329
326
339
43
Ag
339
339
339
341
5.681e+39
2.9
3.973e+39
2.0
9.654e+39
4.9
44
Bg
344
344
344
344
1.957e+39
1.0
2.754e+39
1.4
4.711e+39
2.4
45
Bu
363
364
363
368
46
Au
373
373
374
373
47
Ag
382
382
382
382
1.258e+40
6.4
3.217e+39
1.6
1.580e+40
8.1
48
Bg
383
383
383
383
6.642e+39
3.4
7.399e+39
3.8
1.404e+40
7.2
49
Bu
383
401
383
384
50
Au
402
402
412
402
51
Ag
412
412
416
412
1.991e+40
10.2
7.472e+39
3.8
2.738e+40
14.0
52
Bu
416
420
419
424
53
Bg
424
424
424
438
1.271e+40
6.5
1.975e+40
10.1
3.246e+40
16.6
54
Ag
438
438
438
453
1.645e+40
8.4
2.001e+40
10.2
3.646e+40
18.7
55
Au
453
453
469
459
56
Bu
612
645
612
614
57
Bg
678
678
678
678
4.766e+38
0.2
5.468e+38
0.3
1.023e+39
0.5
58
Ag
699
699
699
699
2.506e+40
12.8
6.194e+39
3.2
3.126e+40
16.0
59
Au
717
717
719
717
60
Bu
719
728
722
720
61
Au
728
731
731
728
62
Bg
731
738
739
731
2.370e+39
1.2
3.808e+39
1.9
6.178e+39
3.2
63
Bu
739
741
741
741
64
Ag
741
747
751
744
3.442e+40
17.6
1.131e+39
0.6
3.555e+40
18.2
65
Bu
751
760
760
752
66
Ag
760
763
761
760
1.485e+41
76.0
2.202e+39
1.1
1.508e+41
77.2
67
Bg
763
767
763
763
1.365e+38
0.1
2.137e+38
0.1
3.502e+38
0.2
68
Bu
774
779
774
779
69
Bg
779
779
779
779
5.195e+39
2.7
8.533e+39
4.4
1.373e+40
7.0
70
Au
779
782
782
782
5.296e+37
0.0
8.698e+37
0.0
1.399e+38
0.1
71
Ag
782
789
794
788
1.499e+40
7.7
9.386e+38
0.5
1.593e+40
8.2
72
Bu
794
797
807
817
73
Ag
817
817
817
821
8.854e+40
45.3
1.366e+40
7.0
1.022e+41
52.3
74
Au
834
834
837
834
75
Ag
837
837
838
837
1.102e+40
5.6
8.020e+39
4.1
1.904e+40
9.7
76
Bg
863
863
863
863
1.467e+39
0.8
1.966e+39
1.0
3.432e+39
1.8
77
Bu
877
880
877
889
78
Au
920
920
920
920
79
Bg
937
937
937
937
4.252e+38
0.2
5.409e+38
0.3
9.660e+38
0.5
80
Ag
947
947
947
947
2.671e+39
1.4
9.578e+38
0.5
3.629e+39
1.9
81
Au
962
962
987
962
82
Au
1013
1013
1024
1013
83
Bg
1024
1024
1029
1024
1.144e+39
0.6
1.550e+39
0.8
2.694e+39
1.4
84
Bu
1029
1029
1031
1040
85
Ag
1056
1056
1056
1056
5.610e+39
2.9
5.155e+39
2.6
1.077e+40
5.5
86
Bu
1065
1065
1065
1071
87
Ag
1084
1084
1084
1084
5.305e+39
2.7
2.604e+39
1.3
7.909e+39
4.0
88
Bg
1501
1501
1501
1501
1.576e+39
0.8
2.008e+39
1.0
3.584e+39
1.8
89
Bu
1507
1509
1507
1509
90
Bg
1587
1587
1587
1587
1.199e+38
0.1
1.293e+38
0.1
2.492e+38
0.1
91
Au
1599
1599
1601
1599
92
Ag
1602
1602
1602
1602
6.581e+38
0.3
2.394e+38
0.1
8.974e+38
0.5
93
Bu
1606
1614
1606
1606
94
Au
1621
1621
1621
1621
95
Ag
1636
1636
1636
1636
1.134e+39
0.6
7.706e+38
0.4
1.905e+39
1.0
96
Bg
2822
2822
2822
2822
9.183e+39
4.7
1.251e+40
6.4
2.169e+40
11.1
97
Au
2826
2826
2829
2826
98
Bu
2836
2855
2836
2855
99
Bg
2855
2856
2855
2858
2.267e+40
11.6
3.672e+40
18.8
5.938e+40
30.4
100
Ag
2858
2858
2858
2883
1.180e+41
60.4
7.734e+40
39.6
1.953e+41
100.0
101
Au
2883
2883
2904
2887
102
Ag
2928
2928
2928
2928
1.681e+41
86.0
1.269e+40
6.5
1.808e+41
92.5
103
Bu
2937
2990
2937
2973
104
Bg
3154
3154
3154
3154
1.744e+40
8.9
1.935e+40
9.9
3.678e+40
18.8
105
Au
3159
3159
3159
3159
106
Ag
3162
3162
3162
3162
1.574e+41
80.6
1.087e+40
5.6
1.683e+41
86.1
107
Bu
3165
3167
3165
3173
108
Bg
3217
3217
3217
3217
1.407e+40
7.2
2.228e+40
11.4
3.634e+40
18.6
109
Bu
3222
3223
3222
3223
110
Au
3223
3225
3239
3239
111
Ag
3239
3239
3275
3242
2.243e+40
11.5
1.201e+40
6.1
3.444e+40
17.6
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.