-    CALCIBORITE     -    CaB2O4

Theoretical atomic positions and lattice parameters at experimental volum from 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:  56  Pccn 
Lattice parameters (Å):  8.3800  13.8200  5.0060 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  56  Pccn 
Lattice parameters (Å):  8.3553  13.9201  4.9847 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  56 
Number of atom types:  3 
Chemical composition:  0 

Atomic positions (theoretical):

Ca:  0.3835  0.1437  0.1233 
B:  0.5376  0.1351  0.6267 
B:  0.7460  0.0484  0.3730 
O:  0.3968  0.1844  0.6290 
O:  0.7417  0.9900  0.1232 
O:  0.6026  0.1074  0.3892 
O:  0.8892  0.1102  0.3598 
Ca:  0.1165  0.3563  0.1233 
B:  0.9624  0.3649  0.6267 
B:  0.7540  0.4516  0.3730 
O:  0.1032  0.3156  0.6290 
O:  0.7583  0.5100  0.1232 
O:  0.8974  0.3926  0.3892 
O:  0.6108  0.3898  0.3598 
Ca:  0.6165  0.6437  0.3767 
B:  0.4624  0.6351  0.8733 
B:  0.2540  0.5484  0.1270 
O:  0.6032  0.6844  0.8710 
O:  0.2583  0.4900  0.3768 
O:  0.3974  0.6074  0.1108 
O:  0.1108  0.6102  0.1402 
Ca:  0.8835  0.8563  0.3767 
B:  0.0376  0.8649  0.8733 
B:  0.2460  0.9516  0.1270 
O:  0.8968  0.8156  0.8710 
O:  0.2417  0.0100  0.3768 
O:  0.1026  0.8926  0.1108 
O:  0.3892  0.8898  0.1402 
Ca:  0.6165  0.8563  0.8767 
B:  0.4624  0.8649  0.3733 
B:  0.2540  0.9516  0.6270 
O:  0.6032  0.8156  0.3710 
O:  0.2583  0.0100  0.8768 
O:  0.3974  0.8926  0.6108 
O:  0.1108  0.8898  0.6402 
Ca:  0.8835  0.6437  0.8767 
B:  0.0376  0.6351  0.3733 
B:  0.2460  0.5484  0.6270 
O:  0.8968  0.6844  0.3710 
O:  0.2417  0.4900  0.8768 
O:  0.1026  0.6074  0.6108 
O:  0.3892  0.6102  0.6402 
Ca:  0.3835  0.3563  0.6233 
B:  0.5376  0.3649  0.1267 
B:  0.7460  0.4516  0.8730 
O:  0.3968  0.3156  0.1290 
O:  0.7417  0.5100  0.6232 
O:  0.6026  0.3926  0.8892 
O:  0.8892  0.3898  0.8598 
Ca:  0.1165  0.1437  0.6233 
B:  0.9624  0.1351  0.1267 
B:  0.7540  0.0484  0.8730 
O:  0.1032  0.1844  0.1290 
O:  0.7583  0.9900  0.6232 
O:  0.8974  0.1074  0.8892 
O:  0.6108  0.1102  0.8598 
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
Au
72
72
72
72
5
B2u
75
75
75
75
6
Ag
87
87
87
87
8.121e+37
0.8
2.868e+35
0.0
8.150e+37
0.8
7
B1g
90
90
90
90
3.378e+38
3.1
4.645e+38
4.3
8.023e+38
7.5
8
B2g
93
93
93
93
9
B3g
112
112
112
112
5.058e+38
4.7
6.955e+38
6.5
1.201e+39
11.2
10
Ag
121
121
121
121
6.773e+38
6.3
5.050e+38
4.7
1.182e+39
11.0
11
B1g
125
125
125
125
1.299e+37
0.1
1.785e+37
0.2
3.084e+37
0.3
12
B1u
129
129
129
131
13
B2g
131
131
131
132
4.788e+36
0.0
6.584e+36
0.1
1.137e+37
0.1
14
Ag
132
132
132
136
3.896e+38
3.6
1.641e+38
1.5
5.537e+38
5.2
15
B1u
139
139
139
139
16
B3g
139
139
139
141
4.276e+37
0.4
5.879e+37
0.5
1.015e+38
0.9
17
B2u
144
144
144
144
18
B3u
144
144
144
144
19
B3g
151
151
151
151
1.719e+37
0.2
2.364e+37
0.2
4.083e+37
0.4
20
Au
158
158
158
158
21
Au
173
173
173
173
22
B3g
180
180
180
180
3.312e+36
0.0
4.554e+36
0.0
7.867e+36
0.1
23
B1g
192
192
192
192
6.134e+38
5.7
8.434e+38
7.8
1.457e+39
13.6
24
B3u
195
195
195
195
25
B2g
198
198
198
198
1.773e+38
1.7
2.438e+38
2.3
4.212e+38
3.9
26
B2g
203
203
203
203
7.599e+37
0.7
1.045e+38
1.0
1.805e+38
1.7
27
B3u
208
208
208
208
28
B2u
217
217
227
217
29
Au
227
227
228
227
30
B1g
228
228
241
228
2.501e+37
0.2
3.439e+37
0.3
5.940e+37
0.6
31
Ag
241
241
244
241
7.616e+37
0.7
4.462e+37
0.4
1.208e+38
1.1
32
B3g
244
244
245
244
1.446e+38
1.3
1.988e+38
1.8
3.434e+38
3.2
33
Ag
248
248
248
248
5.856e+38
5.4
1.832e+38
1.7
7.688e+38
7.2
34
B2g
250
250
250
250
7.781e+38
7.2
1.070e+39
10.0
1.848e+39
17.2
35
B3u
252
252
252
252
36
B1u
253
253
253
256
37
B2u
256
256
257
262
38
B1g
262
262
262
263
3.669e+37
0.3
5.045e+37
0.5
8.713e+37
0.8
39
Au
263
263
263
269
40
B3g
269
269
269
269
9.561e+36
0.1
1.315e+37
0.1
2.271e+37
0.2
41
B1u
270
270
270
279
42
B2u
279
279
286
284
43
B1u
287
287
287
288
44
B3u
288
290
288
290
45
B2g
290
290
290
292
6.288e+36
0.1
8.646e+36
0.1
1.493e+37
0.1
46
Ag
292
292
292
296
2.223e+39
20.7
4.130e+38
3.8
2.636e+39
24.5
47
B2g
296
296
296
297
2.809e+36
0.0
3.862e+36
0.0
6.672e+36
0.1
48
Ag
297
297
297
301
1.905e+38
1.8
1.399e+38
1.3
3.304e+38
3.1
49
B1g
301
301
301
301
1.930e+38
1.8
2.653e+38
2.5
4.583e+38
4.3
50
Au
306
306
306
306
51
Ag
307
307
307
307
6.077e+39
56.5
3.603e+39
33.5
9.679e+39
90.1
52
Au
308
308
308
308
53
B1u
308
308
308
311
54
B3u
311
314
311
314
55
B1g
314
317
314
317
1.346e+36
0.0
1.851e+36
0.0
3.196e+36
0.0
56
B1g
317
322
317
317
1.328e+37
0.1
1.826e+37
0.2
3.154e+37
0.3
57
Au
322
324
322
322
58
B1u
326
326
326
327
59
B3g
327
327
327
327
1.551e+38
1.4
2.132e+38
2.0
3.683e+38
3.4
60
B2u
329
329
337
329
61
B2u
337
337
345
337
62
B3u
345
346
346
345
63
B2g
346
347
347
346
8.634e+36
0.1
1.187e+37
0.1
2.051e+37
0.2
64
B3g
347
383
358
347
1.456e+36
0.0
2.001e+36
0.0
3.457e+36
0.0
65
B2u
407
407
410
407
66
B1u
410
410
410
410
67
B3g
413
413
413
413
2.327e+37
0.2
3.199e+37
0.3
5.526e+37
0.5
68
Ag
414
414
414
414
3.225e+38
3.0
2.381e+38
2.2
5.606e+38
5.2
69
B2g
435
435
435
435
4.932e+38
4.6
6.781e+38
6.3
1.171e+39
10.9
70
B3u
435
435
435
435
71
B2u
443
443
450
443
72
B1u
450
450
451
450
73
B1g
451
451
451
451
1.217e+37
0.1
1.674e+37
0.2
2.891e+37
0.3
74
Au
451
451
454
451
75
Ag
454
454
455
454
7.202e+38
6.7
4.627e+38
4.3
1.183e+39
11.0
76
B3g
455
455
459
455
2.571e+36
0.0
3.535e+36
0.0
6.105e+36
0.1
77
B3u
491
493
491
491
78
Au
494
494
494
494
79
B1g
502
502
502
502
4.230e+37
0.4
5.817e+37
0.5
1.005e+38
0.9
80
B2g
502
502
502
502
7.202e+38
6.7
9.903e+38
9.2
1.711e+39
15.9
81
B1u
517
517
517
517
82
B2u
519
519
519
519
83
Ag
522
522
522
522
1.593e+37
0.1
6.696e+36
0.1
2.263e+37
0.2
84
B3g
525
525
525
525
7.710e+38
7.2
1.060e+39
9.9
1.831e+39
17.0
85
Au
550
550
550
550
86
B3u
550
550
550
550
87
B2g
551
551
551
551
5.686e+37
0.5
7.818e+37
0.7
1.350e+38
1.3
88
B1g
552
552
552
552
6.783e+37
0.6
9.327e+37
0.9
1.611e+38
1.5
89
B2u
563
563
564
563
90
B3g
565
565
565
565
4.725e+36
0.0
6.496e+36
0.1
1.122e+37
0.1
91
Ag
570
570
570
570
1.004e+40
93.4
7.109e+38
6.6
1.075e+40
100.0
92
B1u
573
573
573
574
93
Ag
597
597
597
597
5.391e+38
5.0
1.302e+37
0.1
5.522e+38
5.1
94
B1u
599
599
599
601
95
B3g
601
601
601
602
6.156e+38
5.7
8.465e+38
7.9
1.462e+39
13.6
96
B2u
602
602
602
603
97
B2g
635
635
635
635
2.035e+39
18.9
2.798e+39
26.0
4.832e+39
45.0
98
B1g
637
637
637
637
99
B3u
637
638
637
637
100
Au
639
639
639
639
101
Au
679
679
679
679
102
B1g
681
681
681
681
6.198e+38
5.8
8.522e+38
7.9
1.472e+39
13.7
103
B2u
685
685
686
685
104
B3u
686
688
688
686
105
B2g
688
691
700
688
6.879e+37
0.6
9.458e+37
0.9
1.634e+38
1.5
106
B3g
700
700
701
700
3.520e+35
0.0
4.840e+35
0.0
8.360e+35
0.0
107
Ag
701
701
707
701
4.496e+38
4.2
3.339e+38
3.1
7.835e+38
7.3
108
B1u
709
709
709
709
109
B3u
734
735
734
734
110
Au
735
736
735
735
111
B1g
737
737
737
737
3.868e+37
0.4
5.318e+37
0.5
9.186e+37
0.9
112
B2g
738
738
738
738
6.278e+35
0.0
8.633e+35
0.0
1.491e+36
0.0
113
B1u
783
783
783
784
114
B2u
784
784
784
784
115
B1g
784
784
784
784
2.859e+38
2.7
5.314e+37
0.5
3.391e+38
3.2
116
B1g
784
784
784
784
7.523e+39
70.0
4.583e+38
4.3
7.981e+39
74.3
117
g
799
799
799
799
1.858e+38
1.7
2.715e+37
0.3
2.129e+38
2.0
118
g
799
799
799
799
3.315e+38
3.1
4.277e+38
4.0
7.592e+38
7.1
119
u
799
799
799
799
120
u
799
799
799
812
121
B3u
812
812
812
812
122
Au
812
813
812
813
123
B1g
813
813
813
813
8.592e+37
0.8
1.181e+38
1.1
2.041e+38
1.9
124
B2g
813
814
813
854
1.695e+38
1.6
2.330e+38
2.2
4.025e+38
3.7
125
Au
854
854
854
858
126
B3u
858
864
858
864
127
B1g
864
866
864
866
1.798e+39
16.7
2.472e+39
23.0
4.269e+39
39.7
128
B2g
866
879
866
893
3.021e+38
2.8
4.153e+38
3.9
7.174e+38
6.7
129
B3u
893
895
893
895
130
Au
895
899
895
899
131
B2g
899
900
899
900
1.817e+38
1.7
2.498e+38
2.3
4.314e+38
4.0
132
B1g
900
914
900
905
5.464e+38
5.1
7.514e+38
7.0
1.298e+39
12.1
133
Ag
936
936
936
936
3.507e+38
3.3
1.612e+38
1.5
5.118e+38
4.8
134
B3g
938
938
938
938
9.110e+36
0.1
1.253e+37
0.1
2.164e+37
0.2
135
B2u
940
940
941
940
136
B1u
941
941
943
966
137
B1g
966
966
966
966
9.324e+39
86.8
2.561e+38
2.4
9.580e+39
89.2
138
B1g
966
966
966
968
3.534e+39
32.9
9.709e+37
0.9
3.631e+39
33.8
139
B2u
968
968
984
969
140
B1u
987
987
987
987
141
Au
1020
1020
1020
1020
142
B3u
1026
1029
1026
1026
143
B1g
1029
1035
1029
1029
2.251e+38
2.1
3.095e+38
2.9
5.346e+38
5.0
144
B2g
1035
1038
1035
1035
3.063e+38
2.9
4.212e+38
3.9
7.275e+38
6.8
145
Au
1093
1093
1093
1093
146
B3g
1099
1099
1099
1099
3.353e+36
0.0
4.610e+36
0.0
7.963e+36
0.1
147
B1g
1103
1103
1103
1103
6.721e+38
6.3
9.241e+38
8.6
1.596e+39
14.9
148
Ag
1104
1104
1104
1104
7.179e+39
66.8
4.539e+38
4.2
7.633e+39
71.0
149
B3u
1107
1124
1107
1107
150
B2g
1124
1134
1124
1124
1.277e+36
0.0
1.756e+36
0.0
3.033e+36
0.0
151
B2u
1134
1151
1170
1134
152
B1u
1172
1172
1172
1172
153
B1u
1330
1330
1330
1330
5.759e+36
0.1
2.179e+36
0.0
7.938e+36
0.1
154
Ag
1330
1330
1330
1331
4.726e+36
0.0
1.788e+36
0.0
6.514e+36
0.1
155
Au
1331
1331
1331
1334
156
B2u
1334
1334
1334
1334
3.173e+37
0.3
4.363e+37
0.4
7.536e+37
0.7
157
B3g
1334
1334
1334
1335
1.504e+35
0.0
2.068e+35
0.0
3.571e+35
0.0
158
B3u
1335
1337
1335
1337
159
B1g
1337
1340
1337
1340
1.433e+39
13.3
1.970e+39
18.3
3.403e+39
31.7
160
B2g
1340
1374
1340
1374
1.632e+36
0.0
2.243e+36
0.0
3.875e+36
0.0
161
B2g
1374
1374
1374
1374
162
B2u
1374
1374
1374
1374
1.851e+38
1.7
2.545e+38
2.4
4.395e+38
4.1
163
B3u
1374
1380
1380
1380
164
B1g
1380
1381
1381
1381
1.472e+35
0.0
2.024e+35
0.0
3.496e+35
0.0
165
Au
1381
1389
1389
1389
166
B3g
1389
1412
1412
1412
167
Ag
1412
1435
1418
1427
1.286e+39
12.0
6.018e+38
5.6
1.887e+39
17.6
168
B1u
1445
1445
1445
1445
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.