- VATERITE - CaCO₃

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:	15		C2/c
Lattice parameters (Å):	12.1700	7.1200		9.4700
Angles (°):	90	118.37		90

Symmetry (theoretical):

Space group:	15		C2/c
Lattice parameters (Å):	6.9700	6.9700		9.4178
Angles (°):	68.61	111.38		119.49

Cell contents:

Number of atoms:	30
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.5000	0.0000	0.0000
Ca:	0.3453	0.1925	0.4987
C:	0.5885	0.2041	0.2646
C:	0.9530	0.9530	0.2500
O:	0.5460	0.3441	0.1401
O:	0.6379	0.2355	0.4019
O:	0.9103	0.8217	0.3817
O:	0.5822	0.0242	0.2540
O:	0.1345	0.1345	0.2500
Ca:	0.0000	0.5000	0.5000
Ca:	0.1925	0.3453	0.0013
C:	0.2041	0.5885	0.2354
O:	0.3441	0.5460	0.3599
O:	0.2355	0.6379	0.0981
O:	0.8217	0.9103	0.1183
O:	0.0242	0.5822	0.2460
Ca:	0.6547	0.8075	0.5013
C:	0.4115	0.7959	0.7354
C:	0.0470	0.0470	0.7500
O:	0.4540	0.6559	0.8599
O:	0.3621	0.7645	0.5981
O:	0.0897	0.1783	0.6183
O:	0.4178	0.9758	0.7460
O:	0.8655	0.8655	0.7500
Ca:	0.8075	0.6547	0.9987
C:	0.7959	0.4115	0.7646
O:	0.6559	0.4540	0.6401
O:	0.7645	0.3621	0.9019
O:	0.1783	0.0897	0.8817
O:	0.9758	0.4178	0.7540

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	Au	-77	-77	-77	-77
2	Bu	-60	-60	-60	-59
3	ac	0	0	0	0
4	ac	0	0	0	0
5	ac	0	0	0	0
6	Bg	36	36	36	36	3.002e+38 0.6	4.128e+38 0.9	7.130e+38 1.5
7	Bu	63	71	63	68
8	Bu	77	77	77	77
9	Bg	77	81	77	81	1.607e+39 3.5	2.685e+39 5.8	4.292e+39 9.3
10	Ag	81	81	81	87	5.953e+39 12.9	4.734e+39 10.2	1.069e+40 23.1
11	Au	96	96	97	96
12	Bu	99	100	99	101
13	Ag	101	101	101	106	6.898e+39 14.9	4.976e+39 10.8	1.187e+40 25.7
14	Bg	106	106	106	106	7.367e+39 15.9	1.035e+40 22.4	1.772e+40 38.4
15	Au	120	120	120	120
16	Bg	120	120	126	120	3.959e+37 0.1	5.444e+37 0.1	9.403e+37 0.2
17	Ag	126	126	127	126	4.230e+38 0.9	2.731e+38 0.6	6.961e+38 1.5
18	Bu	134	143	134	148
19	Bg	151	151	151	151	1.496e+39 3.2	2.086e+39 4.5	3.582e+39 7.8
20	Bu	157	162	157	158
21	Au	162	164	162	162
22	Au	165	165	170	165
23	Bg	177	177	177	177	9.484e+36 0.0	1.041e+37 0.0	1.989e+37 0.0
24	Ag	178	178	178	178	1.858e+38 0.4	1.144e+38 0.2	3.003e+38 0.6
25	Bu	186	193	186	193
26	Ag	194	194	194	194	8.772e+38 1.9	5.113e+38 1.1	1.388e+39 3.0
27	Au	199	199	213	199
28	Bg	218	218	218	218	1.547e+39 3.3	2.025e+39 4.4	3.572e+39 7.7
29	Au	239	239	240	239
30	Ag	241	241	241	241	2.543e+39 5.5	1.985e+39 4.3	4.528e+39 9.8
31	Bu	245	245	245	247
32	Au	247	247	259	249
33	Bg	259	259	260	259	3.738e+38 0.8	5.622e+38 1.2	9.361e+38 2.0
34	Ag	260	260	272	260	1.229e+39 2.7	1.027e+39 2.2	2.257e+39 4.9
35	Bu	278	293	278	278
36	Bg	311	311	311	311	4.679e+39 10.1	5.060e+39 11.0	9.739e+39 21.1
37	Bg	315	315	315	315	5.805e+38 1.3	9.243e+38 2.0	1.505e+39 3.3
38	Bu	316	317	316	316
39	Ag	317	323	317	317	3.761e+39 8.1	3.342e+39 7.2	7.103e+39 15.4
40	Bu	323	335	323	323
41	Au	335	345	344	335
42	Bg	345	347	345	345	3.465e+38 0.7	5.550e+38 1.2	9.015e+38 2.0
43	Bg	347	349	347	347	7.225e+39 15.6	1.086e+40 23.5	1.808e+40 39.1
44	Ag	349	349	349	349	3.229e+39 7.0	4.308e+39 9.3	7.537e+39 16.3
45	Au	349	352	352	349
46	Ag	352	363	363	352	6.234e+39 13.5	8.303e+39 18.0	1.454e+40 31.5
47	Au	366	366	367	366
48	Bu	367	373	371	368
49	Au	376	376	382	376
50	Bu	382	395	395	382
51	Au	396	396	398	396
52	Bg	398	398	398	398	1.229e+39 2.7	1.457e+39 3.2	2.687e+39 5.8
53	Ag	398	398	405	398	1.588e+39 3.4	1.853e+39 4.0	3.441e+39 7.4
54	Bu	427	427	427	486
55	Ag	651	651	651	651	3.765e+38 0.8	1.659e+38 0.4	5.425e+38 1.2
56	Au	651	651	651	651
57	Bg	655	655	655	655	2.160e+38 0.5	3.284e+38 0.7	5.444e+38 1.2
58	Bu	658	658	658	658
59	Au	666	666	666	666
60	Ag	670	670	670	670	6.511e+38 1.4	8.962e+37 0.2	7.407e+38 1.6
61	Bu	753	753	753	753
62	Bg	753	753	753	754	5.943e+38 1.3	8.493e+38 1.8	1.444e+39 3.1
63	Bu	768	768	768	768
64	Au	768	768	768	769
65	Bg	769	769	769	769	4.520e+38 1.0	6.425e+38 1.4	1.094e+39 2.4
66	Ag	769	769	769	771	9.193e+38 2.0	1.244e+39 2.7	2.164e+39 4.7
67	Bu	848	848	848	848
68	Bg	848	849	848	848	1.337e+38 0.3	1.472e+38 0.3	2.808e+38 0.6
69	Ag	849	849	849	849	1.051e+38 0.2	8.539e+37 0.2	1.905e+38 0.4
70	Au	849	852	852	849
71	Bu	852	852	852	852
72	Bg	852	861	862	852	8.475e+37 0.2	9.839e+37 0.2	1.831e+38 0.4
73	Ag	1092	1092	1092	1092	2.006e+40 43.4	1.529e+38 0.3	2.021e+40 43.7
74	Au	1093	1093	1093	1093
75	Bu	1103	1104	1103	1103
76	Ag	1105	1105	1105	1105	4.608e+40 99.7	1.253e+38 0.3	4.620e+40 100.0
77	Bg	1106	1106	1106	1106	2.456e+38 0.5	3.446e+38 0.7	5.902e+38 1.3
78	Au	1106	1106	1107	1106
79	Bu	1424	1425	1424	1439
80	Ag	1439	1439	1439	1444	7.865e+38 1.7	6.424e+38 1.4	1.429e+39 3.1
81	Bg	1444	1444	1444	1450	1.655e+39 3.6	2.081e+39 4.5	3.736e+39 8.1
82	Bu	1452	1454	1452	1455
83	Au	1455	1455	1455	1458
84	Ag	1458	1458	1458	1463	2.088e+39 4.5	1.381e+39 3.0	3.470e+39 7.5
85	Au	1463	1463	1467	1486
86	Au	1488	1488	1493	1488
87	Bu	1493	1498	1498	1498
88	Ag	1498	1498	1498	1498	1.340e+39 2.9	1.287e+39 2.8	2.627e+39 5.7
89	Bg	1498	1554	1549	1581	7.805e+38 1.7	1.189e+39 2.6	1.970e+39 4.3
90	Bg	1582	1582	1582	1582	4.020e+37 0.1	6.237e+37 0.1	1.026e+38 0.2

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥