- STRINGHAMITE - CaCuSiO₄H₂O

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:	14		P2_1/c
Lattice parameters (Å):	5.0300	16.1350		5.3430
Angles (°):	90	102.96		90

Symmetry (theoretical):

Space group:	14		P2_1/c
Lattice parameters (Å):	0.5292	0.5292		0.5292
Angles (°):	90	102		90

Cell contents:

Number of atoms:	40
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Ca:	0.6504	0.1766	0.3493
Cu:	0.0000	1.0000	0.5000
Cu:	0.5000	1.0000	0.0000
Si:	0.9850	0.1111	0.9699
O:	0.9102	0.2056	0.0315
O:	0.8584	0.0872	0.6770
O:	0.3173	0.1036	0.0342
O:	0.8431	0.0526	0.1643
O:	0.3598	0.2105	0.6408
H:	0.3522	0.3315	0.2762
H:	0.1734	0.2588	0.0980
Ca:	0.3496	0.6766	0.1507
Cu:	0.0000	0.5000	0.0000
Cu:	0.5000	0.5000	0.5000
Si:	0.0150	0.6111	0.5301
O:	0.0898	0.7056	0.4685
O:	0.1416	0.5872	0.8230
O:	0.6827	0.6036	0.4658
O:	0.1569	0.5526	0.3357
O:	0.6402	0.7105	0.8592
H:	0.6478	0.8315	0.2238
H:	0.8266	0.7588	0.4020
Ca:	0.3496	0.8234	0.6507
Si:	0.0150	0.8889	0.0301
O:	0.0898	0.7944	0.9685
O:	0.1416	0.9128	0.3230
O:	0.6827	0.8964	0.9658
O:	0.1569	0.9474	0.8357
O:	0.6402	0.7895	0.3592
H:	0.6478	0.6685	0.7238
H:	0.8266	0.7412	0.9020
Ca:	0.6504	0.3234	0.8493
Si:	0.9850	0.3889	0.4699
O:	0.9102	0.2944	0.5315
O:	0.8584	0.4128	0.1770
O:	0.3173	0.3964	0.5342
O:	0.8431	0.4474	0.6643
O:	0.3598	0.2895	0.1408
H:	0.3522	0.1685	0.7762
H:	0.1734	0.2412	0.5980

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	Au	75	75	75	75	2.764e+41 0.0	1.152e+41 0.0	3.916e+41 0.0
5	Ag	80	80	80	80	2.075e+44 1.0	8.291e+43 0.4	2.904e+44 1.4
6	Ag	81	85	81	81	5.332e+42 0.0	2.396e+42 0.0	7.727e+42 0.0
7	Ag	89	89	89	89	2.430e+43 0.1	4.491e+42 0.0	2.879e+43 0.1
8	Bu	106	110	107	107
9	Bu	116	116	116	117
10	Au	117	119	118	119
11	Bu	124	133	124	127
12	Bg	136	138	138	136	2.930e+41 0.0	2.431e+41 0.0	5.361e+41 0.0
13	Au	139	141	140	139	2.433e+41 0.0	1.072e+41 0.0	3.505e+41 0.0
14	Bu	153	154	153	154
15	Bg	157	157	157	157	1.244e+41 0.0	1.023e+41 0.0	2.267e+41 0.0
16	Au	166	166	167	167
17	Bg	171	171	173	171	1.545e+41 0.0	1.889e+41 0.0	3.434e+41 0.0
18	Bu	175	179	175	175	8.241e+41 0.0	4.544e+41 0.0	1.278e+42 0.0
19	Ag	179	193	179	179	4.889e+44 2.4	2.882e+44 1.4	7.771e+44 3.8
20	Bg	196	196	196	196	4.443e+41 0.0	5.276e+41 0.0	9.720e+41 0.0
21	Bu	197	200	197	197
22	Au	201	202	201	201
23	Au	208	209	209	208
24	Au	216	216	217	216
25	Ag	217	217	217	217	2.768e+44 1.4	6.624e+43 0.3	3.430e+44 1.7
26	Bg	219	219	220	219	7.947e+41 0.0	3.785e+41 0.0	1.173e+42 0.0
27	Bu	220	222	224	220	3.343e+41 0.0	1.103e+41 0.0	4.446e+41 0.0
28	Ag	224	224	224	224	6.697e+42 0.0	5.000e+42 0.0	1.170e+43 0.1
29	Bu	233	233	233	233	6.108e+42 0.0	2.352e+42 0.0	8.460e+42 0.0
30	Ag	233	234	233	233	2.542e+45 12.5	9.342e+44 4.6	3.476e+45 17.1
31	Au	235	237	235	235	5.233e+42 0.0	1.983e+42 0.0	7.216e+42 0.0
32	Ag	240	240	240	240	1.370e+45 6.7	3.493e+44 1.7	1.719e+45 8.4
33	Bu	244	246	244	244
34	Bg	246	253	246	246	6.396e+41 0.0	2.095e+41 0.0	8.490e+41 0.0
35	Au	255	258	262	255
36	Bg	269	269	270	269	2.884e+42 0.0	1.158e+42 0.0	4.042e+42 0.0
37	Ag	270	270	271	270	2.090e+45 10.3	8.284e+44 4.1	2.919e+45 14.3
38	Bu	272	272	272	272
39	Bg	273	273	273	273	5.241e+41 0.0	2.264e+41 0.0	7.505e+41 0.0
40	Bu	274	285	274	274	3.116e+41 0.0	1.355e+41 0.0	4.471e+41 0.0
41	Au	286	286	286	286	4.063e+43 0.2	1.738e+43 0.1	5.801e+43 0.3
42	Ag	286	287	287	286	2.057e+45 10.1	8.784e+44 4.3	2.935e+45 14.4
43	Au	293	294	293	293
44	Bg	294	295	294	294	1.298e+42 0.0	7.653e+41 0.0	2.063e+42 0.0
45	Ag	296	297	296	296	2.210e+44 1.1	9.136e+43 0.4	3.123e+44 1.5
46	Au	303	303	306	303
47	Bu	306	309	311	314
48	Ag	314	314	314	314	2.856e+44 1.4	6.965e+43 0.3	3.552e+44 1.7
49	Bg	315	315	315	315	1.021e+42 0.0	4.051e+41 0.0	1.426e+42 0.0
50	Bu	317	320	317	320
51	Au	320	324	324	324
52	Bg	324	356	333	325	4.797e+41 0.0	5.801e+41 0.0	1.060e+42 0.0
53	Au	357	360	364	357
54	Bu	364	366	366	364
55	Au	366	370	368	366
56	Bu	374	375	374	375
57	Bg	375	380	376	380	1.366e+41 0.0	1.780e+41 0.0	3.146e+41 0.0
58	Ag	380	381	380	380	2.020e+44 1.0	3.730e+43 0.2	2.393e+44 1.2
59	Au	382	382	383	382	2.121e+41 0.0	2.604e+40 0.0	2.381e+41 0.0
60	Au	383	387	385	386	2.042e+41 0.0	1.899e+41 0.0	3.942e+41 0.0
61	Ag	387	394	387	387	3.905e+44 1.9	2.040e+44 1.0	5.946e+44 2.9
62	Bg	395	395	395	395
63	Bu	396	407	396	396
64	Au	407	420	407	407
65	Bg	420	420	420	420
66	Ag	421	447	421	421	3.825e+43 0.2	3.322e+43 0.2	7.148e+43 0.4
67	Ag	490	491	490	490	4.240e+45 20.8	1.458e+45 7.2	5.698e+45 28.0
68	Bg	496	496	497	496	3.133e+41 0.0	1.475e+41 0.0	4.607e+41 0.0
69	Bu	499	500	499	499	9.280e+41 0.0	3.100e+41 0.0	1.238e+42 0.0
70	Au	503	503	503	503	5.403e+41 0.0	1.843e+41 0.0	7.246e+41 0.0
71	Au	519	520	520	519
72	Bu	520	523	521	520
73	Bg	525	525	525	525	5.243e+43 0.3	3.315e+43 0.2	8.558e+43 0.4
74	Bg	525	542	526	526	5.789e+41 0.0	6.340e+41 0.0	1.213e+42 0.0
75	Bg	542	542	542	542	1.558e+42 0.0	5.676e+41 0.0	2.126e+42 0.0
76	Au	543	546	546	543	2.926e+41 0.0	9.242e+40 0.0	3.851e+41 0.0
77	Ag	546	551	562	546	2.673e+45 13.1	9.289e+44 4.6	3.602e+45 17.7
78	Bu	562	564	564	562
79	Au	564	567	567	564
80	Bu	568	619	575	568
81	Au	707	719	719	707
82	Bu	721	753	721	730
83	Bg	753	756	753	753	7.622e+42 0.0	4.570e+42 0.0	1.219e+43 0.1
84	Ag	762	764	762	762	1.487e+46 73.0	5.499e+45 27.0	2.036e+46 100.0
85	Ag	821	821	821	821	5.995e+44 2.9	2.214e+44 1.1	8.209e+44 4.0
86	Bu	822	824	822	825
87	Au	827	827	827	827
88	Bg	828	828	828	828
89	Bg	829	830	829	829
90	Au	832	832	833	832
91	Ag	837	837	837	837	3.953e+43 0.2	8.212e+42 0.0	4.774e+43 0.2
92	Bu	839	853	839	839
93	Bg	857	858	857	857
94	Ag	861	863	861	861	8.721e+43 0.4	4.361e+43 0.2	1.308e+44 0.6
95	Au	865	868	868	865
96	Bu	873	876	873	877
97	Ag	887	887	887	887	7.651e+43 0.4	2.357e+43 0.1	1.001e+44 0.5
98	Ag	887	888	887	888	4.566e+42 0.0	1.407e+42 0.0	5.973e+42 0.0
99	Bg	896	896	896	896
100	Au	898	898	898	898
101	Au	909	910	935	910
102	Bg	936	936	941	936	7.678e+41 0.0	8.286e+41 0.0	1.596e+42 0.0
103	Ag	941	941	942	941	5.447e+43 0.3	1.397e+43 0.1	6.844e+43 0.3
104	Bu	942	943	968	945
105	Ag	1040	1040	1040	1040	2.897e+43 0.1	6.724e+42 0.0	3.569e+43 0.2
106	Bu	1040	1040	1040	1040
107	Au	1094	1094	1099	1094
108	Bg	1099	1099	1109	1099	1.916e+41 0.0	2.200e+41 0.0	4.116e+41 0.0
109	Bu	1569	1569	1569	1569
110	Ag	1569	1570	1569	1569	3.082e+43 0.2	1.268e+43 0.1	4.350e+43 0.2
111	Au	1613	1613	1614	1613
112	Bg	1614	1614	1616	1614
113	Ag	2484	2484	2484	2484	2.367e+43 0.1	7.266e+42 0.0	3.093e+43 0.2
114	Bu	2485	2486	2485	2486
115	Au	2486	2494	2507	2486
116	Bg	2507	2507	2536	2507	1.041e+42 0.0	1.238e+42 0.0	2.280e+42 0.0
117	Au	3093	3093	3102	3093
118	Bg	3102	3102	3109	3102	4.105e+41 0.0	5.032e+41 0.0	9.137e+41 0.0
119	Ag	3109	3109	3109	3109	2.137e+43 0.1	2.384e+43 0.1	4.521e+43 0.2
120	Bu	3109	3110	3118	3112

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥