- MROSEITE - CaTeO₂CO₃

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:	61		Pbca
Lattice parameters (Å):	6.9880	11.2010		10.5660
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	61		Pbca
Lattice parameters (Å):	7.0364	11.1512		10.5403
Angles (°):	90	90		90

Cell contents:

Number of atoms:	64
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.5000
C:	0.6682	0.3318	0.7374
O:	0.6643	0.3357	0.2496
O:	0.3886	0.1850	0.2941
O:	0.7883	0.2117	0.1644
O:	0.3318	0.6682	0.2626
O:	0.3357	0.6643	0.7504
Ca:	0.1850	0.3886	0.7059
Te:	0.2117	0.7883	0.8356
C:	0.6114	0.8150	0.7059
O:	0.8150	0.6114	0.2941
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
Ca:	0.0000	0.0000	0.0000
Te:	0.0000	0.0000	0.0000
C:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000
O:	0.0000	0.0000	0.0000

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	B1u	57	57	57	57
5	Au	62	62	62	62
6	Au	66	66	66	66
7	B2u	67	67	67	67
8	B3u	68	68	68	68
9	B2g	75	75	75	75	9.756e+37 0.0	1.341e+38 0.0	2.317e+38 0.1
10	B1u	79	79	79	80
11	B3g	81	81	81	81	3.932e+40 11.7	5.406e+40 16.1	9.338e+40 27.8
12	B2u	86	86	87	86
13	Ag	93	93	93	93	5.003e+39 1.5	2.443e+39 0.7	7.446e+39 2.2
14	B1g	98	98	98	98	3.659e+39 1.1	5.031e+39 1.5	8.690e+39 2.6
15	Au	100	100	100	100
16	B3u	103	106	103	103
17	Ag	106	106	106	106	3.568e+40 10.6	1.933e+40 5.8	5.501e+40 16.4
18	Au	112	112	112	112
19	B2g	114	114	114	114	2.599e+36 0.0	3.574e+36 0.0	6.173e+36 0.0
20	B3g	114	114	114	114	1.269e+38 0.0	1.745e+38 0.1	3.015e+38 0.1
21	B1g	115	115	115	115	9.572e+37 0.0	1.316e+38 0.0	2.273e+38 0.1
22	Ag	119	119	119	119	1.456e+40 4.3	7.546e+39 2.2	2.211e+40 6.6
23	B2g	121	121	121	121	1.563e+40 4.7	2.252e+40 6.7	3.816e+40 11.4
24	B3g	121	121	121	121	5.439e+39 1.6	6.449e+39 1.9	1.189e+40 3.5
25	B1u	126	126	126	128
26	B2u	128	128	135	130
27	Ag	135	135	137	135	4.496e+40 13.4	3.749e+39 1.1	4.871e+40 14.5
28	B1u	137	137	137	138
29	B3g	138	138	138	138	6.691e+38 0.2	9.200e+38 0.3	1.589e+39 0.5
30	B3u	138	140	138	138
31	Au	145	145	145	145
32	B2u	148	148	148	148
33	B3u	148	148	149	148
34	B1g	149	149	149	149	6.016e+37 0.0	8.273e+37 0.0	1.429e+38 0.0
35	B1u	149	149	153	149
36	B3u	153	153	153	153
37	B2g	153	156	155	153	3.339e+39 1.0	4.591e+39 1.4	7.929e+39 2.4
38	B1g	156	157	156	156	4.643e+36 0.0	6.385e+36 0.0	1.103e+37 0.0
39	Au	157	158	157	157
40	Ag	158	159	158	158	9.351e+39 2.8	7.911e+38 0.2	1.014e+40 3.0
41	B3g	159	162	159	159
42	B2u	163	163	165	163
43	B3u	165	165	167	165
44	B1u	167	167	169	168
45	B1g	169	169	169	169	1.748e+40 5.2	5.398e+39 1.6	2.288e+40 6.8
46	B1g	169	169	170	169	6.263e+38 0.2	1.990e+38 0.1	8.254e+38 0.2
47	Au	170	170	172	170
48	B1g	172	172	173	172	3.389e+39 1.0	4.660e+39 1.4	8.049e+39 2.4
49	B2g	173	173	174	173	1.515e+40 4.5	2.084e+40 6.2	3.599e+40 10.7
50	B1u	174	174	175	175
51	B2u	175	175	175	175
52	B2g	175	175	177	177	1.224e+39 0.4	1.684e+39 0.5	2.908e+39 0.9
53	B3u	177	177	177	177
54	Au	177	178	181	177
55	B3g	181	181	184	181	1.510e+37 0.0	2.076e+37 0.0	3.585e+37 0.0
56	B1g	184	184	185	184	1.169e+40 3.5	1.608e+40 4.8	2.777e+40 8.3
57	Ag	185	185	185	185	1.902e+40 5.7	1.213e+38 0.0	1.914e+40 5.7
58	B2u	185	185	189	185
59	B1u	189	189	190	190
60	B3u	190	191	191	190
61	Ag	191	193	193	191	1.137e+40 3.4	7.837e+38 0.2	1.215e+40 3.6
62	Au	193	198	197	193
63	B2g	199	199	199	199	6.720e+38 0.2	9.240e+38 0.3	1.596e+39 0.5
64	B3g	199	199	199	199	5.509e+38 0.2	7.574e+38 0.2	1.308e+39 0.4
65	B1g	200	200	200	200	9.578e+38 0.3	1.317e+39 0.4	2.275e+39 0.7
66	Ag	203	203	203	203	1.432e+40 4.3	7.600e+38 0.2	1.508e+40 4.5
67	B2u	204	204	204	204	1.601e+39 0.5	2.201e+39 0.7	3.803e+39 1.1
68	B2g	204	204	209	204	1.117e+40 3.3	1.535e+40 4.6	2.652e+40 7.9
69	B3g	209	209	211	209	1.357e+39 0.4	1.866e+39 0.6	3.223e+39 1.0
70	B3u	211	213	212	211
71	B2u	213	213	213	213
72	B1u	213	219	219	217
73	B2g	219	220	221	219	1.725e+39 0.5	2.372e+39 0.7	4.097e+39 1.2
74	Au	221	221	223	221
75	B1g	223	223	224	223	2.905e+38 0.1	3.995e+38 0.1	6.900e+38 0.2
76	B3g	224	224	230	224	1.903e+39 0.6	2.617e+39 0.8	4.520e+39 1.3
77	Au	230	230	232	230
78	Ag	234	234	234	234	4.141e+39 1.2	2.850e+38 0.1	4.426e+39 1.3
79	B2g	235	235	235	235	9.340e+38 0.3	1.284e+39 0.4	2.218e+39 0.7
80	B3u	236	236	236	236
81	B1u	236	240	236	236
82	B2u	240	242	242	240
83	B1g	242	242	242	242	7.124e+38 0.2	8.850e+38 0.3	1.597e+39 0.5
84	B1g	242	245	245	242	6.136e+38 0.2	7.245e+38 0.2	1.338e+39 0.4
85	B1g	245	245	245	245	2.667e+37 0.0	3.667e+37 0.0	6.333e+37 0.0
86	Au	245	247	247	245
87	B1g	247	247	247	247	1.139e+39 0.3	1.913e+39 0.6	3.052e+39 0.9
88	B2g	247	249	250	247	1.183e+39 0.4	1.280e+39 0.4	2.463e+39 0.7
89	B3u	252	255	252	252
90	B1g	255	259	255	255	2.052e+38 0.1	2.821e+38 0.1	4.873e+38 0.1
91	B1u	259	261	259	261
92	Ag	261	266	261	266	8.957e+39 2.7	2.106e+39 0.6	1.106e+40 3.3
93	B2g	266	269	266	269	1.892e+39 0.6	2.601e+39 0.8	4.493e+39 1.3
94	B2u	269	271	269	271
95	Au	271	273	271	273
96	B3g	273	277	273	276	6.094e+39 1.8	8.379e+39 2.5	1.447e+40 4.3
97	B3g	277	278	277	277	8.698e+38 0.3	1.196e+39 0.4	2.066e+39 0.6
98	Ag	278	279	278	278	2.644e+39 0.8	1.823e+39 0.5	4.467e+39 1.3
99	B1g	279	281	279	279	6.725e+38 0.2	9.247e+38 0.3	1.597e+39 0.5
100	B2u	281	282	284	281
101	B1u	284	284	291	291
102	B3u	291	292	292	292
103	B2g	292	294	296	296	4.566e+37 0.0	6.279e+37 0.0	1.084e+38 0.0
104	B1g	296	296	298	308	1.084e+37 0.0	1.490e+37 0.0	2.574e+37 0.0
105	Ag	308	308	308	313	3.736e+40 11.1	1.244e+39 0.4	3.861e+40 11.5
106	B3g	313	313	313	316
107	B1g	316	316	316	316	1.542e+38 0.0	1.962e+38 0.1	3.504e+38 0.1
108	B2g	316	316	316	325	6.290e+38 0.2	8.807e+38 0.3	1.510e+39 0.4
109	Au	365	365	365	365
110	B1u	365	365	365	373
111	B3u	373	373	373	384
112	B2u	384	384	384	388
113	B1g	388	388	388	389	3.093e+39 0.9	4.253e+39 1.3	7.347e+39 2.2
114	Ag	389	389	389	390	1.098e+39 0.3	8.205e+38 0.2	1.919e+39 0.6
115	B3g	390	390	390	390	5.848e+39 1.7	8.041e+39 2.4	1.389e+40 4.1
116	B2g	393	393	393	393	4.381e+38 0.1	6.024e+38 0.2	1.041e+39 0.3
117	B1u	395	395	395	396
118	Au	398	398	398	398
119	B2u	399	399	405	399
120	B3u	405	407	419	405
121	Au	488	488	488	488
122	B1u	489	489	489	498
123	B2g	498	498	498	499	3.796e+36 0.0	5.220e+36 0.0	9.017e+36 0.0
124	B1g	499	499	499	501	7.910e+39 2.4	1.088e+40 3.2	1.879e+40 5.6
125	B3g	501	501	501	502	1.752e+40 5.2	2.408e+40 7.2	4.160e+40 12.4
126	Ag	502	502	502	509	6.221e+39 1.9	2.628e+39 0.8	8.849e+39 2.6
127	B2u	509	509	515	510
128	B3u	515	529	551	515
129	Au	591	591	591	591
130	B1u	601	601	601	603
131	B3u	603	622	603	622
132	B2u	622	631	629	632
133	Ag	644	644	644	644	9.705e+40 28.9	6.004e+39 1.8	1.031e+41 30.7
134	B2g	648	648	648	648	6.971e+39 2.1	1.099e+40 3.3	1.796e+40 5.4
135	B3g	648	648	648	648	4.637e+39 1.4	4.970e+39 1.5	9.607e+39 2.9
136	B1g	650	650	650	650	3.607e+39 1.1	4.959e+39 1.5	8.566e+39 2.6
137	Au	680	680	680	680
138	B1g	681	681	681	681	8.013e+38 0.2	1.102e+39 0.3	1.903e+39 0.6
139	B2g	684	684	684	684	2.129e+38 0.1	2.928e+38 0.1	5.057e+38 0.2
140	B2u	684	684	684	684
141	B1u	685	685	685	685
142	B3g	685	685	685	685	6.083e+38 0.2	8.364e+38 0.2	1.445e+39 0.4
143	B3u	685	685	685	685
144	Ag	686	686	686	686	1.732e+40 5.2	1.335e+39 0.4	1.865e+40 5.6
145	Au	707	707	707	707
146	B1g	708	708	708	708	6.213e+38 0.2	8.543e+38 0.3	1.476e+39 0.4
147	g	709	709	709	709	3.185e+37 0.0	2.640e+36 0.0	3.449e+37 0.0
148	g	709	709	709	709	2.959e+40 8.8	2.453e+39 0.7	3.204e+40 9.5
149	u	709	709	709	709
150	u	709	709	709	710	1.788e+39 0.5	2.459e+39 0.7	4.247e+39 1.3
151	B3u	710	711	710	710
152	B2g	711	711	711	711	4.750e+37 0.0	6.531e+37 0.0	1.128e+38 0.0
153	B3u	761	767	761	761
154	Au	767	767	767	767
155	B2u	767	769	767	767
156	B1u	769	788	769	775
157	Ag	791	791	791	791	3.255e+41 97.0	1.002e+40 3.0	3.356e+41 100.0
158	B1g	792	792	792	792	1.008e+39 0.3	1.386e+39 0.4	2.394e+39 0.7
159	B2g	799	799	799	799	1.222e+39 0.4	1.681e+39 0.5	2.903e+39 0.9
160	B3g	801	801	801	801	9.491e+37 0.0	1.305e+38 0.0	2.254e+38 0.1
161	B2u	827	827	827	827	2.186e+37 0.0	1.480e+36 0.0	2.334e+37 0.0
162	Ag	827	827	828	827	2.282e+38 0.1	1.545e+37 0.0	2.436e+38 0.1
163	B3u	828	828	828	828
164	B1g	828	838	828	828	4.596e+37 0.0	6.320e+37 0.0	1.092e+38 0.0
165	B1u	838	838	838	838
166	B3g	838	838	838	838	3.208e+36 0.0	4.411e+36 0.0	7.619e+36 0.0
167	Au	838	839	838	838
168	B2g	839	839	839	839	3.435e+38 0.1	4.723e+38 0.1	8.158e+38 0.2
169	Au	1074	1074	1074	1074
170	B2g	1075	1075	1075	1075	1.730e+38 0.1	2.378e+38 0.1	4.108e+38 0.1
171	B1u	1075	1075	1075	1075	3.053e+38 0.1	5.066e+36 0.0	3.103e+38 0.1
172	Ag	1075	1075	1075	1076	2.782e+40 8.3	4.616e+38 0.1	2.828e+40 8.4
173	B2u	1076	1076	1076	1076
174	B3g	1076	1076	1077	1077
175	B3u	1077	1077	1077	1077
176	B1g	1077	1077	1078	1077	7.125e+38 0.2	9.798e+38 0.3	1.692e+39 0.5
177	B2u	1343	1343	1350	1343
178	Ag	1350	1350	1363	1350	3.908e+39 1.2	2.226e+39 0.7	6.134e+39 1.8
179	B3g	1363	1363	1363	1363	1.765e+40 5.3	2.427e+40 7.2	4.192e+40 12.5
180	B1u	1363	1363	1379	1366
181	Au	1379	1379	1382	1379
182	B3u	1382	1393	1393	1382
183	B2g	1393	1404	1417	1393	1.610e+37 0.0	2.214e+37 0.0	3.824e+37 0.0
184	B1g	1417	1417	1418	1417	4.293e+38 0.1	5.903e+38 0.2	1.020e+39 0.3
185	Ag	1478	1478	1478	1478	1.029e+40 3.1	1.427e+39 0.4	1.171e+40 3.5
186	B3u	1482	1484	1482	1482
187	B2u	1494	1494	1494	1494
188	B1u	1494	1494	1497	1497
189	B2g	1497	1497	1504	1504	1.612e+38 0.0	2.216e+38 0.1	3.828e+38 0.1
190	B1g	1504	1504	1505	1526	4.445e+39 1.3	6.112e+39 1.8	1.056e+40 3.1
191	Au	1526	1526	1526	1551
192	B3g	1556	1556	1556	1556	1.591e+40 4.7	2.188e+40 6.5	3.778e+40 11.3

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥