- KETTNERITE - CaBiCO₃OF

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:	54		Pbaa
Lattice parameters (Å):	5.3641	5.3641		13.5771
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	54		Pbaa
Lattice parameters (Å):	5.3320	5.3294		13.7479
Angles (°):	90	90		90

Cell contents:

Number of atoms:	32
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.2500	0.0000	0.3986
Bi:	0.2500	0.0000	0.0897
F:	0.0068	0.2500	0.5000
C:	0.2500	0.5000	0.2526
O:	0.0028	0.2500	0.0000
O:	0.2500	0.5000	0.1571
O:	0.3975	0.3521	0.2966
Ca:	0.2500	0.5000	0.6014
Bi:	0.2500	0.5000	0.9103
C:	0.2500	0.0000	0.7474
O:	0.2500	0.0000	0.8429
O:	0.3975	0.1479	0.7034
F:	0.4932	0.7500	0.5000
O:	0.4972	0.7500	0.0000
O:	0.1025	0.6479	0.2966
O:	0.1025	0.8521	0.7034
Ca:	0.7500	0.0000	0.6014
Bi:	0.7500	0.0000	0.9103
F:	0.9932	0.7500	0.5000
C:	0.7500	0.5000	0.7474
O:	0.9972	0.7500	0.0000
O:	0.7500	0.5000	0.8429
O:	0.6025	0.6479	0.7034
Ca:	0.7500	0.5000	0.3986
Bi:	0.7500	0.5000	0.0897
C:	0.7500	0.0000	0.2526
O:	0.7500	0.0000	0.1571
O:	0.6025	0.8521	0.2966
F:	0.5068	0.2500	0.5000
O:	0.5028	0.2500	0.0000
O:	0.8975	0.3521	0.7034
O:	0.8975	0.1479	0.2966

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	B2u	-95	-95	-90	-95
2	B2g	-90	-90	-83	-90
3	B3u	-83	-70	-77	-83
4	B3g	-70	-39	-70	-70
5	B2u	-39	0	0	-39
6	ac	0	0	0	0
7	ac	0	0	0	0
8	ac	0	8	36	0
9	B2g	36	36	39	36	3.784e+40 30.8	5.203e+40 42.4	8.987e+40 73.3
10	B3u	39	50	49	39
11	B3g	64	64	64	64	1.684e+39 1.4	2.315e+39 1.9	3.999e+39 3.3
12	B2g	81	81	81	81	7.411e+37 0.1	1.019e+38 0.1	1.760e+38 0.1
13	B2u	91	91	92	91
14	B3g	92	92	99	92	2.717e+38 0.2	3.736e+38 0.3	6.453e+38 0.5
15	B1u	99	99	99	99
16	B3u	99	101	101	101
17	B1g	101	101	101	101	1.345e+38 0.1	1.849e+38 0.2	3.193e+38 0.3
18	Au	101	110	102	105
19	B2u	110	115	116	110
20	B2g	116	116	123	116	4.643e+38 0.4	6.384e+38 0.5	1.103e+39 0.9
21	B3g	123	123	136	123	3.011e+39 2.5	4.140e+39 3.4	7.150e+39 5.8
22	B2g	136	136	136	136	9.939e+39 8.1	1.367e+40 11.1	2.360e+40 19.2
23	B3u	140	149	140	140
24	A1g	149	153	149	149	1.204e+41 98.1	2.322e+39 1.9	1.227e+41 100.0
25	B2u	153	165	165	153
26	B1g	165	170	171	165	1.022e+39 0.8	1.405e+39 1.1	2.427e+39 2.0
27	B3g	171	171	172	171	3.593e+39 2.9	4.941e+39 4.0	8.534e+39 7.0
28	B3u	174	176	174	174
29	Au	176	178	176	176
30	B1u	178	178	178	178
31	A1g	178	180	178	178	6.414e+40 52.3	4.810e+40 39.2	1.122e+41 91.5
32	A1g	190	190	190	190	3.570e+39 2.9	4.525e+38 0.4	4.022e+39 3.3
33	B2g	195	195	195	195	1.271e+39 1.0	1.747e+39 1.4	3.018e+39 2.5
34	B1g	197	197	197	197	1.269e+37 0.0	1.745e+37 0.0	3.015e+37 0.0
35	Au	198	198	198	198
36	B3g	199	199	199	199	6.922e+38 0.6	9.518e+38 0.8	1.644e+39 1.3
37	B2u	200	200	200	200
38	B2g	203	203	203	203	1.578e+37 0.0	2.169e+37 0.0	3.747e+37 0.0
39	B1u	209	209	209	209
40	A1g	213	213	213	213	2.938e+38 0.2	1.632e+38 0.1	4.569e+38 0.4
41	B1u	217	217	217	244
42	B3u	244	247	244	248
43	B2u	248	248	249	252
44	B2g	252	252	252	253	5.044e+39 4.1	6.935e+39 5.7	1.198e+40 9.8
45	B3g	253	253	253	261	5.273e+39 4.3	7.250e+39 5.9	1.252e+40 10.2
46	B1g	261	261	261	261	1.251e+39 1.0	1.721e+39 1.4	2.972e+39 2.4
47	B1u	261	261	261	262
48	A1g	262	262	262	266	1.833e+38 0.1	3.378e+36 0.0	1.867e+38 0.2
49	B2u	273	273	281	273
50	B3u	281	282	285	281
51	B3g	285	285	285	285	2.777e+38 0.2	3.818e+38 0.3	6.594e+38 0.5
52	B3u	302	303	302	302
53	B2g	303	305	303	303	1.136e+38 0.1	1.562e+38 0.1	2.698e+38 0.2
54	B2u	308	308	312	308
55	B3u	312	326	325	312
56	Au	326	326	326	326
57	B1g	326	330	326	326	1.214e+37 0.0	1.669e+37 0.0	2.883e+37 0.0
58	B2u	330	350	350	330
59	B2g	350	350	350	350	1.433e+38 0.1	1.970e+38 0.2	3.403e+38 0.3
60	A1g	350	354	351	350	3.514e+39 2.9	4.607e+38 0.4	3.975e+39 3.2
61	B2u	354	373	373	354
62	B3g	373	379	379	373	4.637e+38 0.4	6.376e+38 0.5	1.101e+39 0.9
63	B2g	379	382	382	379	5.220e+38 0.4	7.178e+38 0.6	1.240e+39 1.0
64	B1u	382	401	401	401
65	Au	401	404	404	404
66	B1g	404	421	421	421	2.527e+36 0.0	3.475e+36 0.0	6.002e+36 0.0
67	B1g	421	442	442	469	1.813e+39 1.5	2.492e+39 2.0	4.305e+39 3.5
68	B3g	479	479	479	479	2.054e+39 1.7	2.825e+39 2.3	4.879e+39 4.0
69	B2g	480	480	480	480	2.137e+39 1.7	2.938e+39 2.4	5.075e+39 4.1
70	Au	529	529	529	529
71	B1g	530	530	530	530	4.233e+37 0.0	5.821e+37 0.0	1.005e+38 0.1
72	B1u	542	542	542	552
73	B1g	670	670	670	670	1.601e+39 1.3	2.201e+39 1.8	3.801e+39 3.1
74	Au	670	670	670	670
75	B1u	673	673	673	674
76	A1g	674	674	674	674	2.238e+39 1.8	3.211e+37 0.0	2.271e+39 1.9
77	B2u	676	676	676	676
78	B2g	676	676	676	676	3.438e+37 0.0	4.728e+37 0.0	8.166e+37 0.1
79	B3u	676	676	676	676
80	B3g	676	677	677	676	2.305e+37 0.0	3.170e+37 0.0	5.475e+37 0.0
81	B3g	830	830	830	830	7.065e+37 0.1	9.714e+37 0.1	1.678e+38 0.1
82	B2u	830	830	830	830
83	B3u	830	830	830	830
84	B2g	830	838	838	830	6.460e+37 0.1	8.883e+37 0.1	1.534e+38 0.1
85	B1g	1056	1056	1056	1056	4.464e+38 0.4	6.138e+38 0.5	1.060e+39 0.9
86	Au	1056	1056	1056	1056
87	B1u	1060	1060	1060	1061
88	A1g	1061	1061	1061	1061	3.618e+40 29.5	4.128e+38 0.3	3.660e+40 29.8
89	B1g	1318	1318	1318	1318	1.757e+39 1.4	2.416e+39 2.0	4.173e+39 3.4
90	Au	1318	1318	1318	1318
91	B1u	1385	1385	1385	1454
92	A1g	1454	1454	1454	1454	2.099e+40 17.1	2.237e+39 1.8	2.323e+40 18.9
93	B2u	1492	1492	1492	1492
94	B2g	1492	1492	1494	1492	3.710e+39 3.0	5.101e+39 4.2	8.811e+39 7.2
95	B3g	1494	1494	1494	1494	3.933e+39 3.2	5.408e+39 4.4	9.340e+39 7.6
96	B3u	1494	1523	1521	1494

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥