- SIBIRSKITE - CaHBO₃

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:	14		P2_1/a
Lattice parameters (Å):	15.1920	5.6290		3.7067
Angles (°):	90.0	104.5		90.0

Symmetry (theoretical):

Space group:	14		P2_1/a
Lattice parameters (Å):	17.0988	5.3252		3.8204
Angles (°):	90.0	118.1		90.0

Cell contents:

Number of atoms:	24
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.1520	0.0428	0.3371
B:	0.1268	0.4726	0.8975
H:	0.0231	0.7172	0.5954
O:	0.2039	0.4449	0.2352
O:	0.0904	0.7170	0.7909
O:	0.0824	0.2661	0.6808
Ca:	0.3480	0.5428	0.6629
B:	0.3732	0.9726	0.1025
H:	0.4769	0.2172	0.4046
O:	0.2961	0.9449	0.7648
O:	0.4096	0.2170	0.2091
O:	0.4176	0.7661	0.3192
Ca:	0.8480	0.9572	0.6629
B:	0.8732	0.5274	0.1025
H:	0.9769	0.2828	0.4046
O:	0.7961	0.5551	0.7648
O:	0.9096	0.2830	0.2091
O:	0.9176	0.7339	0.3192
Ca:	0.6520	0.4572	0.3371
B:	0.6268	0.0274	0.8975
H:	0.5231	0.7828	0.5954
O:	0.7039	0.0551	0.2352
O:	0.5904	0.7830	0.7909
O:	0.5824	0.2339	0.6808

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:

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	Bg	45	45	45	45	7.270e+38 0.6	1.226e+39 1.0	1.953e+39 1.6
5	Au	50	50	51	50
6	Ag	51	51	51	51	1.277e+39 1.0	1.406e+38 0.1	1.417e+39 1.2
7	Ag	72	72	72	72	3.813e+38 0.3	2.515e+38 0.2	6.328e+38 0.5
8	Bu	98	100	98	99
9	Bg	100	100	100	100	4.834e+39 3.9	8.080e+39 6.6	1.291e+40 10.6
10	Ag	111	111	111	111	1.790e+39 1.5	4.969e+38 0.4	2.287e+39 1.9
11	Au	115	115	120	115
12	Bg	120	120	122	120	1.585e+39 1.3	2.673e+39 2.2	4.258e+39 3.5
13	Bu	122	122	122	122
14	Ag	122	124	123	128	4.834e+39 3.9	3.104e+39 2.5	7.938e+39 6.5
15	Bg	131	131	131	131	7.290e+38 0.6	1.197e+39 1.0	1.926e+39 1.6
16	Au	147	147	153	147
17	Bg	155	155	155	155	4.258e+38 0.3	4.531e+38 0.4	8.789e+38 0.7
18	Bu	168	170	168	183
19	Au	183	183	183	202
20	Au	206	206	206	206
21	Ag	210	210	210	210	3.087e+39 2.5	1.754e+39 1.4	4.841e+39 4.0
22	Bu	215	220	215	220
23	Bg	220	222	220	223	4.199e+39 3.4	7.083e+39 5.8	1.128e+40 9.2
24	Ag	223	223	223	227	2.205e+40 18.0	5.947e+39 4.9	2.800e+40 22.9
25	Au	227	227	230	228
26	Ag	230	230	235	230	2.262e+39 1.8	2.195e+39 1.8	4.458e+39 3.6
27	Ag	235	235	241	235	1.447e+40 11.8	1.614e+39 1.3	1.609e+40 13.1
28	Bg	241	241	249	241	2.077e+39 1.7	2.358e+39 1.9	4.435e+39 3.6
29	Bu	253	255	253	258
30	Bg	258	258	258	261	2.288e+39 1.9	2.439e+39 2.0	4.727e+39 3.9
31	Au	271	271	273	271
32	Bu	273	282	293	273
33	Ag	293	293	295	293	2.622e+39 2.1	2.860e+39 2.3	5.482e+39 4.5
34	Bu	295	296	295	296
35	Au	296	365	350	338
36	Bg	366	366	366	366	1.156e+38 0.1	1.819e+38 0.1	2.975e+38 0.2
37	Ag	514	514	514	514	3.296e+39 2.7	3.238e+39 2.6	6.534e+39 5.3
38	Bg	518	518	518	518	6.736e+38 0.6	7.649e+38 0.6	1.438e+39 1.2
39	Bu	559	559	559	559
40	Au	559	564	559	560
41	Ag	567	567	567	567	1.236e+39 1.0	4.045e+38 0.3	1.640e+39 1.3
42	Bg	573	573	573	573	3.437e+38 0.3	4.569e+38 0.4	8.005e+38 0.7
43	Au	593	593	594	593
44	Bu	594	597	598	595
45	Bu	711	712	711	712
46	Ag	712	713	712	713	2.755e+39 2.3	6.552e+38 0.5	3.410e+39 2.8
47	Bg	713	713	713	713	6.053e+36 0.0	8.323e+36 0.0	1.438e+37 0.0
48	Bg	713	719	713	720	9.061e+37 0.1	1.326e+38 0.1	2.232e+38 0.2
49	Bu	881	881	881	881
50	Au	881	881	883	881
51	Ag	889	889	889	889	1.156e+40 9.4	4.800e+38 0.4	1.204e+40 9.8
52	Ag	889	889	889	889	1.276e+40 10.4	5.559e+38 0.5	1.331e+40 10.9
53	Bg	1067	1067	1067	1067	1.108e+39 0.9	1.075e+39 0.9	2.183e+39 1.8
54	Bg	1067	1067	1067	1067	1.136e+39 0.9	1.262e+39 1.0	2.398e+39 2.0
55	Bu	1094	1095	1094	1095
56	Au	1095	1099	1096	1097
57	Ag	1165	1165	1165	1165	3.522e+40 28.8	7.343e+39 6.0	4.257e+40 34.8
58	Bg	1166	1166	1166	1166	1.465e+38 0.1	1.806e+38 0.1	3.271e+38 0.3
59	Bu	1211	1212	1211	1213
60	Au	1213	1213	1237	1216
61	Bu	1251	1283	1251	1282
62	Au	1283	1284	1313	1283
63	Ag	1313	1313	1324	1313	6.460e+39 5.3	8.136e+38 0.7	7.273e+39 5.9
64	Bg	1330	1330	1330	1330	9.661e+38 0.8	1.461e+39 1.2	2.427e+39 2.0
65	Bu	1355	1381	1355	1385
66	Au	1385	1385	1409	1406
67	Ag	1419	1419	1419	1419	1.812e+39 1.5	1.589e+39 1.3	3.401e+39 2.8
68	Bg	1436	1436	1436	1436	4.967e+38 0.4	6.725e+38 0.5	1.169e+39 1.0
69	Bg	2493	2493	2493	2493	7.634e+40 62.4	4.606e+40 37.6	1.224e+41 100.0
70	Bg	2493	2493	2493	2493	7.643e+40 62.4	3.921e+40 32.0	1.156e+41 94.5
71	Bu	2614	2729	2614	2661
72	Au	2763	2763	2764	2763

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥