- METAVARISCITE - AlPO₄.2H₂O

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/n
Lattice parameters (Å):	5.1780	9.5140		8.4540
Angles (°):	90.0	90.3		90.0

Symmetry (theoretical):

Space group:	14		P2_1/n
Lattice parameters (Å):	5.0607	9.5198		8.2031
Angles (°):	90.0	91.6		90.0

Cell contents:

Number of atoms:	48
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Al:	0.4036	0.3218	0.2932
P:	0.9072	0.1400	0.1794
O:	0.1807	0.1697	0.2557
O:	0.8742	0.2114	0.0136
O:	0.6972	0.2005	0.2911
O:	0.8785	0.9803	0.1655
O:	0.1108	0.4360	0.2771
O:	0.4469	0.3509	0.0713
H:	0.1614	0.5370	0.2543
H:	0.9220	0.4345	0.3111
H:	0.3098	0.3350	0.9839
H:	0.6162	0.3124	0.0293
Al:	0.0964	0.8218	0.2068
P:	0.5928	0.6400	0.3206
O:	0.3193	0.6697	0.2443
O:	0.6258	0.7114	0.4864
O:	0.8028	0.7005	0.2089
O:	0.6215	0.4803	0.3345
O:	0.3892	0.9360	0.2229
O:	0.0531	0.8509	0.4287
H:	0.3386	0.0370	0.2457
H:	0.5780	0.9345	0.1889
H:	0.1902	0.8350	0.5161
H:	0.8838	0.8124	0.4707
Al:	0.5964	0.6782	0.7068
P:	0.0928	0.8600	0.8206
O:	0.8193	0.8303	0.7443
O:	0.1258	0.7886	0.9864
O:	0.3028	0.7995	0.7089
O:	0.1215	0.0197	0.8345
O:	0.8892	0.5640	0.7229
O:	0.5531	0.6491	0.9287
H:	0.8386	0.4630	0.7457
H:	0.0780	0.5655	0.6889
H:	0.6902	0.6650	0.0161
H:	0.3838	0.6876	0.9707
Al:	0.9036	0.1782	0.7932
P:	0.4072	0.3600	0.6794
O:	0.6807	0.3303	0.7557
O:	0.3742	0.2886	0.5136
O:	0.1972	0.2995	0.7911
O:	0.3785	0.5197	0.6655
O:	0.6108	0.0640	0.7771
O:	0.9469	0.1491	0.5713
H:	0.6614	0.9630	0.7543
H:	0.4220	0.0655	0.8111
H:	0.8098	0.1650	0.4839
H:	0.1162	0.1876	0.5293

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	Ag	63	63	63	63	5.020e+38 0.6	2.260e+38 0.3	7.280e+38 0.8
5	Ag	107	107	107	107	1.759e+39 2.0	1.015e+39 1.1	2.774e+39 3.1
6	Bu	110	112	110	112
7	Ag	112	115	112	114	3.839e+38 0.4	4.395e+38 0.5	8.233e+38 0.9
8	Au	119	119	119	119
9	Bg	122	122	122	122
10	Bg	129	129	129	129	1.331e+38 0.1	1.420e+38 0.2	2.751e+38 0.3
11	Ag	145	145	145	145	5.335e+39 6.0	9.578e+38 1.1	6.293e+39 7.1
12	Bu	155	156	155	155
13	Au	165	165	165	165
14	Au	177	177	177	177
15	Bg	186	186	186	186	1.878e+37 0.0	2.200e+37 0.0	4.078e+37 0.0
16	Ag	191	191	191	191	2.233e+38 0.3	1.102e+38 0.1	3.334e+38 0.4
17	Bg	218	218	218	218	1.818e+37 0.0	1.957e+37 0.0	3.776e+37 0.0
18	Au	221	221	222	221
19	Bg	225	225	225	225	5.843e+37 0.1	9.789e+37 0.1	1.563e+38 0.2
20	Ag	231	231	231	231	1.427e+39 1.6	7.814e+37 0.1	1.505e+39 1.7
21	Ag	236	236	236	236	3.797e+39 4.3	1.760e+38 0.2	3.973e+39 4.5
22	Bu	239	240	239	240
23	Au	246	246	246	246
24	Bu	249	250	249	250
25	Bg	264	264	264	264	1.267e+38 0.1	1.995e+38 0.2	3.262e+38 0.4
26	Ag	278	278	278	278	1.972e+38 0.2	7.487e+37 0.1	2.721e+38 0.3
27	Ag	281	281	281	281	1.566e+39 1.8	2.957e+38 0.3	1.861e+39 2.1
28	Au	282	282	282	282
29	Bu	282	284	282	283
30	Au	294	294	295	294
31	Bg	295	295	295	295	2.684e+38 0.3	4.492e+38 0.5	7.175e+38 0.8
32	Bu	313	313	313	314
33	Bg	318	318	318	318	4.451e+37 0.0	4.753e+37 0.1	9.204e+37 0.1
34	Au	323	323	323	323
35	Bu	323	333	323	329
36	Au	333	334	334	333
37	Bg	335	335	335	335	6.599e+38 0.7	9.529e+38 1.1	1.613e+39 1.8
38	Au	345	345	345	345
39	Bg	345	345	346	345	3.847e+37 0.0	4.469e+37 0.1	8.317e+37 0.1
40	Ag	350	350	350	350	1.442e+39 1.6	2.762e+38 0.3	1.719e+39 1.9
41	Bu	354	358	354	356
42	Bg	364	364	364	364	1.032e+38 0.1	1.728e+38 0.2	2.760e+38 0.3
43	Ag	380	380	380	380	6.452e+38 0.7	8.766e+36 0.0	6.540e+38 0.7
44	Bg	384	384	384	384	1.586e+39 1.8	2.636e+39 3.0	4.222e+39 4.7
45	Bu	386	388	386	388
46	Au	388	389	389	389
47	Bu	389	393	389	394
48	Bg	394	394	394	398	1.360e+38 0.2	2.047e+38 0.2	3.407e+38 0.4
49	Ag	399	399	399	399	1.188e+40 13.3	2.359e+39 2.6	1.424e+40 16.0
50	Au	401	401	405	401
51	Ag	411	411	411	411	5.773e+39 6.5	2.996e+39 3.4	8.770e+39 9.8
52	Au	414	414	417	414
53	Bu	417	426	430	430
54	Bg	430	430	430	430	1.601e+39 1.8	2.655e+39 3.0	4.255e+39 4.8
55	Ag	430	430	433	433	1.301e+40 14.6	5.189e+38 0.6	1.353e+40 15.2
56	Bu	433	454	456	448
57	Bg	484	484	484	484	1.933e+39 2.2	2.254e+39 2.5	4.188e+39 4.7
58	Au	491	491	495	491
59	Bu	504	509	504	508
60	Ag	509	516	509	509	2.646e+39 3.0	1.993e+39 2.2	4.639e+39 5.2
61	Bu	518	518	518	530
62	Ag	530	530	530	534	2.381e+39 2.7	1.234e+39 1.4	3.614e+39 4.1
63	Au	536	536	539	536
64	Bg	541	541	541	541	8.131e+38 0.9	1.367e+39 1.5	2.180e+39 2.4
65	Bu	551	556	551	556
66	Au	556	563	563	563
67	Bg	563	569	568	571	1.770e+39 2.0	1.900e+39 2.1	3.670e+39 4.1
68	Ag	580	580	580	580	2.446e+39 2.7	2.178e+39 2.4	4.625e+39 5.2
69	Au	581	581	584	581
70	Bu	584	584	584	584
71	Ag	584	586	585	587	3.273e+39 3.7	1.243e+39 1.4	4.516e+39 5.1
72	Ag	590	590	590	590	5.447e+39 6.1	4.531e+39 5.1	9.978e+39 11.2
73	Bg	595	595	595	595	2.165e+39 2.4	3.486e+39 3.9	5.651e+39 6.3
74	Bu	598	601	598	598
75	Bg	607	607	607	607	1.860e+38 0.2	3.137e+38 0.4	4.997e+38 0.6
76	Au	627	627	627	627
77	Ag	628	628	628	628	1.071e+39 1.2	5.017e+38 0.6	1.573e+39 1.8
78	Bu	628	628	629	628
79	Bg	641	641	641	641	5.500e+38 0.6	6.363e+38 0.7	1.186e+39 1.3
80	Ag	641	641	641	641	4.069e+38 0.5	3.465e+38 0.4	7.534e+38 0.8
81	Au	648	648	654	648
82	Bu	660	665	660	661
83	Au	665	686	688	665
84	Bg	688	688	688	688	1.178e+38 0.1	1.403e+38 0.2	2.581e+38 0.3
85	Au	738	738	741	738
86	Bu	741	743	743	751
87	Bg	751	751	751	751	1.627e+38 0.2	2.001e+38 0.2	3.628e+38 0.4
88	Ag	756	756	756	756	6.585e+38 0.7	6.207e+38 0.7	1.279e+39 1.4
89	Ag	786	786	786	786	2.096e+39 2.4	1.960e+39 2.2	4.055e+39 4.6
90	Bu	796	797	796	808
91	Au	808	808	811	820
92	Bu	825	825	825	828
93	Au	828	828	830	830
94	Bg	830	830	853	835	3.921e+38 0.4	6.532e+38 0.7	1.045e+39 1.2
95	Bg	861	861	861	861	1.120e+39 1.3	1.872e+39 2.1	2.992e+39 3.4
96	Ag	874	874	874	874	1.577e+39 1.8	6.515e+38 0.7	2.228e+39 2.5
97	Bu	897	898	897	898
98	Au	898	905	900	902
99	Ag	905	907	905	905	4.975e+39 5.6	2.363e+38 0.3	5.211e+39 5.8
100	Bg	907	916	907	907	5.997e+38 0.7	1.011e+39 1.1	1.610e+39 1.8
101	Au	925	925	928	925
102	Ag	928	928	942	928	5.900e+39 6.6	3.652e+38 0.4	6.265e+39 7.0
103	Bg	942	942	944	942	1.034e+38 0.1	1.698e+38 0.2	2.733e+38 0.3
104	Bu	944	962	971	945
105	Au	993	993	996	993
106	Ag	996	996	1003	996	3.734e+40 41.9	2.743e+38 0.3	3.762e+40 42.2
107	Bg	1003	1003	1003	1003	1.966e+38 0.2	2.472e+38 0.3	4.437e+38 0.5
108	Bg	1014	1014	1014	1014	1.096e+38 0.1	1.247e+38 0.1	2.343e+38 0.3
109	Bu	1023	1025	1023	1023
110	Au	1025	1026	1027	1025
111	Bu	1030	1038	1030	1038
112	Ag	1038	1041	1038	1039	8.226e+38 0.9	4.900e+38 0.5	1.313e+39 1.5
113	Ag	1043	1043	1043	1043	2.643e+39 3.0	2.078e+39 2.3	4.721e+39 5.3
114	Bu	1044	1047	1044	1047
115	Au	1047	1073	1073	1073
116	Ag	1073	1095	1094	1095	1.163e+40 13.1	1.130e+39 1.3	1.276e+40 14.3
117	Bg	1095	1097	1095	1106	5.781e+38 0.6	6.892e+38 0.8	1.267e+39 1.4
118	Bg	1119	1119	1119	1119	1.406e+39 1.6	2.105e+39 2.4	3.512e+39 3.9
119	Au	1128	1128	1132	1128
120	Bu	1132	1138	1155	1149
121	Ag	1595	1595	1595	1595	3.560e+39 4.0	2.088e+39 2.3	5.648e+39 6.3
122	Au	1598	1598	1600	1598
123	Bu	1604	1606	1604	1607
124	Bg	1607	1607	1607	1612	2.700e+39 3.0	3.604e+39 4.0	6.304e+39 7.1
125	Ag	1613	1613	1613	1613	5.890e+39 6.6	4.782e+39 5.4	1.067e+40 12.0
126	Bu	1614	1629	1614	1629
127	Bg	1629	1635	1629	1634	7.223e+38 0.8	1.005e+39 1.1	1.727e+39 1.9
128	Au	1635	1640	1635	1635
129	Au	2833	2833	2835	2833
130	Ag	2835	2835	2869	2835	2.476e+40 27.8	6.727e+39 7.6	3.149e+40 35.3
131	Bg	2869	2869	2887	2869	1.072e+40 12.0	1.573e+40 17.7	2.645e+40 29.7
132	Bu	2895	2930	2895	2898
133	Au	3020	3020	3021	3020
134	Ag	3021	3021	3031	3021	5.414e+40 60.8	1.144e+40 12.8	6.558e+40 73.6
135	Bg	3031	3031	3037	3031	3.787e+38 0.4	6.028e+38 0.7	9.815e+38 1.1
136	Bu	3039	3039	3039	3040
137	Ag	3057	3057	3057	3057	3.131e+40 35.1	1.083e+40 12.2	4.214e+40 47.3
138	Au	3058	3058	3060	3058
139	Bu	3060	3068	3068	3060
140	Bg	3068	3141	3069	3068	7.928e+39 8.9	1.125e+40 12.6	1.917e+40 21.5
141	Bu	3161	3166	3161	3166
142	Ag	3166	3181	3166	3185	7.689e+40 86.3	1.220e+40 13.7	8.910e+40 100.0
143	Bg	3185	3185	3185	3188	7.652e+38 0.9	1.107e+39 1.2	1.872e+39 2.1
144	Au	3188	3188	3191	3201

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥