- STUDTITE - UO₄4H₂O

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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):	14.0680	6.7210		8.4280
Angles (°):	90	123.356		90

Symmetry (theoretical):

Space group:	15		C2/c
Lattice parameters (Å):	7.3236	7.3236		8.6947
Angles (°):	59.28	120.71		123.77

Cell contents:

Number of atoms:	34
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

U:	0.0000	0.0000	0.0000
O:	0.7171	0.6733	0.1099
O:	0.2194	0.0845	0.3078
O:	0.2768	0.8206	0.1807
O:	0.3377	0.6554	0.0294
H:	0.3112	0.7496	0.3265
H:	0.3212	0.7598	0.1239
H:	0.5115	0.6694	0.0694
H:	0.2489	0.4899	0.0874
U:	0.0000	0.0000	0.5000
O:	0.6733	0.7171	0.3901
O:	0.0845	0.2194	0.1922
O:	0.8206	0.2768	0.3193
O:	0.6554	0.3377	0.4706
H:	0.7496	0.3112	0.1735
H:	0.7598	0.3212	0.3761
H:	0.6694	0.5115	0.4306
H:	0.4899	0.2489	0.4126
O:	0.2829	0.3267	0.8901
O:	0.7806	0.9155	0.6922
O:	0.7232	0.1794	0.8193
O:	0.6623	0.3446	0.9706
H:	0.6888	0.2504	0.6735
H:	0.6788	0.2402	0.8761
H:	0.4885	0.3306	0.9306
H:	0.7511	0.5101	0.9126
O:	0.3267	0.2829	0.6099
O:	0.9155	0.7806	0.8078
O:	0.1794	0.7232	0.6807
O:	0.3446	0.6623	0.5294
H:	0.2504	0.6888	0.8265
H:	0.2402	0.6788	0.6239
H:	0.3306	0.4885	0.5694
H:	0.5101	0.7511	0.5874

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	Bu	25	32	25	43
5	Au	67	67	68	67
6	Bg	68	68	68	68	1.365e+39 0.0	2.253e+39 0.0	3.617e+39 0.0
7	Bu	78	88	78	87
8	Ag	98	98	98	98	1.281e+41 0.5	1.004e+41 0.4	2.285e+41 0.9
9	Au	102	102	102	102
10	Bg	107	107	107	107	8.220e+40 0.3	1.377e+41 0.5	2.199e+41 0.9
11	Ag	114	114	114	114	1.142e+41 0.5	5.367e+40 0.2	1.679e+41 0.7
12	Au	118	118	120	118
13	Bu	122	123	122	123
14	Bg	123	126	123	127	2.992e+39 0.0	4.811e+39 0.0	7.803e+39 0.0
15	Bu	134	134	134	139
16	Au	154	154	154	154
17	Bu	157	157	157	157
18	Ag	161	161	161	161	4.229e+41 1.7	3.114e+41 1.2	7.343e+41 2.9
19	Bu	167	174	167	174
20	Au	174	180	178	174
21	Bg	181	181	181	181	1.355e+41 0.5	1.532e+41 0.6	2.887e+41 1.2
22	Ag	185	185	185	185	4.528e+41 1.8	5.672e+41 2.3	1.020e+42 4.1
23	Bg	208	208	208	208	2.627e+40 0.1	3.896e+40 0.2	6.523e+40 0.3
24	Au	216	216	216	216
25	Ag	218	218	218	218	1.866e+41 0.7	1.078e+41 0.4	2.944e+41 1.2
26	Bu	221	238	221	223
27	Bg	263	263	263	263	5.857e+41 2.3	7.854e+41 3.1	1.371e+42 5.5
28	Au	263	263	267	263
29	Au	278	278	290	278
30	Bg	290	290	307	290	4.629e+41 1.8	4.918e+41 2.0	9.547e+41 3.8
31	Bu	315	316	315	316
32	Ag	316	320	316	320	5.927e+41 2.4	3.973e+41 1.6	9.900e+41 4.0
33	Ag	320	334	320	339	4.719e+41 1.9	6.281e+40 0.3	5.347e+41 2.1
34	Au	339	339	367	353
35	Bu	388	389	388	389
36	Bg	389	389	389	390	7.415e+40 0.3	8.099e+40 0.3	1.551e+41 0.6
37	Ag	431	431	431	431	8.469e+41 3.4	1.127e+41 0.4	9.596e+41 3.8
38	Bu	450	464	450	450
39	Ag	476	476	476	476	1.350e+39 0.0	2.394e+38 0.0	1.589e+39 0.0
40	Ag	476	476	478	476	4.382e+40 0.2	7.773e+39 0.0	5.160e+40 0.2
41	Au	487	487	489	487
42	Bg	492	492	492	492	3.889e+41 1.6	4.248e+41 1.7	8.137e+41 3.2
43	Bu	498	506	498	506
44	Bg	506	508	506	528	1.077e+41 0.4	1.395e+41 0.6	2.472e+41 1.0
45	Ag	596	596	596	596	1.133e+41 0.5	3.478e+40 0.1	1.481e+41 0.6
46	Bg	598	598	598	598	7.455e+40 0.3	7.930e+40 0.3	1.538e+41 0.6
47	Bu	602	606	602	604
48	Au	616	616	617	616
49	Ag	656	656	656	656	6.066e+40 0.2	1.310e+40 0.1	7.376e+40 0.3
50	Bu	663	667	663	675
51	Bg	692	692	692	692	2.591e+40 0.1	4.371e+40 0.2	6.961e+40 0.3
52	Au	697	697	697	697
53	Bg	727	727	727	727	1.451e+40 0.1	2.428e+40 0.1	3.879e+40 0.2
54	Ag	729	729	729	729	2.448e+43 97.7	5.846e+41 2.3	2.506e+43 100.0
55	Bu	737	741	737	737
56	Au	743	743	747	743
57	Bg	762	762	762	762	9.867e+40 0.4	1.268e+41 0.5	2.255e+41 0.9
58	Ag	768	768	768	768	5.212e+42 20.8	1.592e+41 0.6	5.371e+42 21.4
59	Bu	771	779	771	773
60	Au	779	787	827	779
61	Bu	885	885	885	885
62	Ag	895	895	895	895	1.824e+41 0.7	1.542e+41 0.6	3.365e+41 1.3
63	Au	904	904	909	904
64	Ag	915	915	915	915	1.113e+42 4.4	1.110e+42 4.4	2.223e+42 8.9
65	Au	1010	1010	1013	1010
66	Bg	1015	1015	1015	1015	6.552e+40 0.3	7.302e+40 0.3	1.385e+41 0.6
67	Au	1023	1023	1025	1023
68	Bg	1025	1025	1030	1025	1.554e+40 0.1	2.467e+40 0.1	4.021e+40 0.2
69	Au	1037	1037	1039	1037
70	Bu	1057	1059	1057	1058
71	Bg	1076	1076	1076	1076	2.899e+40 0.1	3.200e+40 0.1	6.099e+40 0.2
72	Ag	1089	1089	1089	1089	3.909e+39 0.0	1.541e+39 0.0	5.450e+39 0.0
73	Bu	1111	1114	1111	1119
74	Ag	1119	1119	1119	1121	2.221e+41 0.9	1.137e+41 0.5	3.358e+41 1.3
75	Bu	1158	1161	1158	1161
76	Ag	1161	1163	1161	1162	3.297e+40 0.1	8.371e+39 0.0	4.134e+40 0.2
77	Au	1177	1177	1179	1177
78	Bg	1182	1182	1182	1182	9.033e+39 0.0	1.120e+40 0.0	2.023e+40 0.1
79	Bu	1465	1466	1465	1466
80	Ag	1470	1470	1470	1470	4.241e+41 1.7	9.464e+40 0.4	5.187e+41 2.1
81	Bg	1470	1470	1470	1470	3.184e+39 0.0	4.257e+39 0.0	7.441e+39 0.0
82	Au	1474	1474	1474	1474
83	Bu	1519	1532	1519	1522
84	Bg	1532	1537	1532	1532	4.591e+39 0.0	5.104e+39 0.0	9.695e+39 0.0
85	Au	1537	1538	1550	1537
86	Ag	1559	1559	1559	1559	1.847e+41 0.7	4.711e+40 0.2	2.318e+41 0.9
87	Au	1631	1631	1645	1631
88	Bg	1645	1645	1657	1645	1.026e+42 4.1	1.115e+42 4.4	2.140e+42 8.5
89	Bu	1657	1676	1676	1660
90	Ag	1676	1823	1826	1676	3.134e+42 12.5	7.247e+41 2.9	3.859e+42 15.4
91	Ag	2153	2153	2153	2153	5.033e+41 2.0	2.788e+41 1.1	7.820e+41 3.1
92	Bu	2153	2205	2153	2205
93	Au	2205	2212	2207	2229
94	Bg	2232	2232	2232	2232	2.265e+41 0.9	3.318e+41 1.3	5.583e+41 2.2
95	Bu	2499	2510	2499	2510
96	Ag	2510	2532	2510	2532	2.931e+42 11.7	4.952e+41 2.0	3.426e+42 13.7
97	Au	2532	2544	2544	2544
98	Bg	2544	2564	2545	2556	2.924e+41 1.2	3.522e+41 1.4	6.446e+41 2.6
99	Bu	3245	3248	3245	3248
100	Bg	3248	3248	3248	3252	8.411e+40 0.3	1.326e+41 0.5	2.167e+41 0.9
101	Ag	3252	3252	3252	3252	3.086e+42 12.3	6.115e+41 2.4	3.698e+42 14.8
102	Au	3255	3255	3297	3255

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥