- ADAMITE - Zn₂AsO₄OH

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:	58		Pnnm
Lattice parameters (Å):	8.3060	8.5240		6.0430
Angles (°):	90.0	90.0		90.0

Symmetry (theoretical):

Space group:	58		Pnnm
Lattice parameters (Å):	8.2225	8.4359		6.0369
Angles (°):	90.0	90.0		90.0

Cell contents:

Number of atoms:	36
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

As:	0.2495	0.2468	0.5000
Zn:	0.0000	0.0000	0.2477
Zn:	0.1369	0.3645	0.0000
O:	0.0690	0.1481	0.5000
O:	0.1090	0.1285	0.0000
O:	0.3956	0.1055	0.5000
O:	0.2709	0.3683	0.2765
H:	0.2164	0.0791	0.0000
As:	0.7505	0.7532	0.5000
Zn:	0.8631	0.6355	0.0000
O:	0.9310	0.8519	0.5000
O:	0.8910	0.8715	0.0000
O:	0.6044	0.8945	0.5000
O:	0.7291	0.6317	0.2765
H:	0.7836	0.9209	0.0000
As:	0.2505	0.7468	0.0000
Zn:	0.5000	0.5000	0.2523
Zn:	0.3631	0.8645	0.5000
O:	0.4310	0.6481	0.0000
O:	0.3910	0.6285	0.5000
O:	0.1044	0.6055	0.0000
O:	0.2291	0.8683	0.2235
H:	0.2836	0.5791	0.5000
As:	0.7495	0.2532	0.0000
Zn:	0.6369	0.1355	0.5000
O:	0.5690	0.3519	0.0000
O:	0.6090	0.3715	0.5000
O:	0.8956	0.3945	0.0000
O:	0.7709	0.1317	0.2235
H:	0.7164	0.4209	0.5000
Zn:	0.0000	0.0000	0.7523
O:	0.7291	0.6317	0.7235
O:	0.2709	0.3683	0.7235
Zn:	0.5000	0.5000	0.7477
O:	0.7709	0.1317	0.7765
O:	0.2291	0.8683	0.7765

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	B3g	3	3	3	3
5	B2g	51	51	51	51	2.962e+39 0.8	4.072e+39 1.1	7.034e+39 1.8
6	B1u	53	53	53	53
7	B3g	63	63	63	63	4.977e+38 0.1	6.843e+38 0.2	1.182e+39 0.3
8	B2u	81	81	81	81
9	B3g	85	85	85	85	1.905e+37 0.0	2.620e+37 0.0	4.525e+37 0.0
10	Au	85	85	85	85	4.096e+37 0.0	5.631e+37 0.0	9.727e+37 0.0
11	B3g	93	93	93	93	5.895e+36 0.0	8.105e+36 0.0	1.400e+37 0.0
12	Au	105	105	105	105
13	B3u	106	107	106	106
14	B3u	111	114	111	111
15	A1g	117	117	117	117	2.323e+39 0.6	1.404e+38 0.0	2.464e+39 0.6
16	B2g	120	120	120	120	7.399e+38 0.2	1.017e+39 0.3	1.757e+39 0.5
17	B3g	123	123	123	123	1.872e+39 0.5	2.574e+39 0.7	4.446e+39 1.2
18	B1u	125	125	125	126
19	B2g	127	127	127	127	8.759e+36 0.0	1.204e+37 0.0	2.080e+37 0.0
20	A1g	138	138	138	138	1.217e+40 3.2	9.477e+38 0.2	1.311e+40 3.4
21	B2u	139	139	140	139
22	B3u	140	140	140	140
23	B1g	140	145	142	140	2.758e+38 0.1	3.792e+38 0.1	6.550e+38 0.2
24	B2u	147	147	152	147
25	B1g	154	154	154	154	2.430e+37 0.0	3.341e+37 0.0	5.772e+37 0.0
26	Au	156	156	156	156
27	A1g	167	167	167	167	4.916e+39 1.3	1.912e+38 0.0	5.107e+39 1.3
28	B3u	192	192	192	192
29	B3g	192	197	192	192	8.799e+38 0.2	1.210e+39 0.3	2.090e+39 0.5
30	B2u	197	201	200	197
31	Au	201	201	201	201
32	B3g	201	204	201	201	4.255e+38 0.1	5.851e+38 0.2	1.011e+39 0.3
33	B1g	204	206	204	204	2.108e+39 0.5	2.899e+39 0.8	5.007e+39 1.3
34	B1u	206	209	206	211
35	B1g	211	211	211	211	4.102e+38 0.1	5.640e+38 0.1	9.742e+38 0.3
36	A1g	211	211	211	216	7.185e+39 1.9	4.389e+37 0.0	7.229e+39 1.9
37	B2u	216	216	221	223
38	B1g	223	223	223	223	4.482e+38 0.1	6.163e+38 0.2	1.064e+39 0.3
39	B2u	229	229	229	229	4.828e+38 0.1	3.122e+37 0.0	5.140e+38 0.1
40	Ag	229	229	232	229	1.119e+40 2.9	7.233e+38 0.2	1.191e+40 3.1
41	B3u	232	232	253	232
42	A1g	254	254	254	254	3.879e+40 10.1	2.143e+39 0.6	4.093e+40 10.7
43	B2g	263	263	263	263	4.429e+39 1.2	6.090e+39 1.6	1.052e+40 2.7
44	B3u	268	268	268	268
45	B1g	275	275	275	275	5.142e+38 0.1	7.070e+38 0.2	1.221e+39 0.3
46	B3g	278	278	278	278	2.349e+39 0.6	3.229e+39 0.8	5.578e+39 1.5
47	B1u	293	293	293	294
48	Au	294	294	294	298
49	B3g	298	298	298	305	7.546e+39 2.0	1.038e+40 2.7	1.792e+40 4.7
50	B1g	309	309	309	309	1.209e+39 0.3	1.663e+39 0.4	2.872e+39 0.7
51	B3u	311	319	311	311
52	B2g	319	326	319	319	3.152e+37 0.0	4.334e+37 0.0	7.486e+37 0.0
53	A1g	326	328	326	326	6.391e+39 1.7	4.792e+39 1.2	1.118e+40 2.9
54	B1u	328	338	328	345
55	Au	345	345	345	347
56	B2u	347	347	357	347
57	B3u	358	362	358	358
58	A1g	362	366	362	362	9.655e+39 2.5	7.335e+38 0.2	1.039e+40 2.7
59	B2u	366	374	374	366
60	B1u	374	375	375	375
61	B2g	375	377	377	377	9.268e+38 0.2	1.274e+39 0.3	2.201e+39 0.6
62	B3g	377	378	379	400	1.176e+39 0.3	1.618e+39 0.4	2.794e+39 0.7
63	B2u	400	400	402	402
64	B1g	402	402	407	402	9.894e+39 2.6	1.360e+40 3.5	2.350e+40 6.1
65	A1g	407	407	409	407	2.108e+40 5.5	8.112e+39 2.1	2.919e+40 7.6
66	Au	409	409	414	409
67	B3u	432	432	432	432
68	B1g	447	447	447	447	3.465e+39 0.9	4.764e+39 1.2	8.229e+39 2.1
69	Au	450	450	450	450
70	B2g	458	458	458	458	1.238e+40 3.2	1.702e+40 4.4	2.940e+40 7.7
71	B3g	461	461	461	461	5.952e+39 1.6	8.184e+39 2.1	1.414e+40 3.7
72	B2u	463	463	478	463
73	B1u	478	478	481	486
74	A1g	486	486	486	490	1.482e+40 3.9	7.010e+39 1.8	2.183e+40 5.7
75	B3u	490	491	490	499
76	B3u	512	515	512	512
77	B1g	515	524	515	515	1.091e+40 2.8	1.500e+40 3.9	2.591e+40 6.8
78	B1g	524	526	524	524	1.502e+40 3.9	2.066e+40 5.4	3.568e+40 9.3
79	B2u	526	535	542	526
80	A1g	542	542	546	542	3.247e+39 0.8	1.699e+39 0.4	4.946e+39 1.3
81	B1u	679	679	679	680
82	Au	680	680	680	682
83	B3g	689	689	689	689	1.053e+39 0.3	1.448e+39 0.4	2.501e+39 0.7
84	B2g	691	691	691	691	1.389e+38 0.0	1.910e+38 0.0	3.299e+38 0.1
85	B3u	759	761	759	759
86	B2u	761	778	761	761
87	B1u	778	779	778	779
88	B3g	779	784	779	791	2.516e+40 6.6	3.459e+40 9.0	5.974e+40 15.6
89	A1g	791	791	791	794	2.531e+41 66.0	1.538e+40 4.0	2.685e+41 70.0
90	B3u	794	796	794	796
91	Au	796	797	796	797
92	B2g	797	800	797	800
93	B2u	800	802	802	802
94	B1g	802	804	804	804	7.979e+39 2.1	1.097e+40 2.9	1.895e+40 4.9
95	B2u	804	806	807	807
96	B3u	807	812	812	812
97	A1g	812	836	842	842	3.807e+41 99.3	2.733e+39 0.7	3.834e+41 100.0
98	B1g	842	842	847	849	2.190e+39 0.6	3.011e+39 0.8	5.201e+39 1.4
99	A1g	849	849	849	862	5.219e+38 0.1	4.823e+37 0.0	5.701e+38 0.1
100	B2u	873	873	875	873
101	A1g	875	875	877	875	1.742e+41 45.4	5.581e+39 1.5	1.798e+41 46.9
102	B1g	877	877	912	877	2.155e+40 5.6	2.963e+40 7.7	5.118e+40 13.3
103	B1g	912	912	913	912	1.815e+39 0.5	2.495e+39 0.7	4.310e+39 1.1
104	B3u	913	914	914	913
105	B2u	3532	3532	3534	3532
106	B3u	3534	3534	3534	3534
107	Ag	3534	3536	3534	3534	8.473e+40 22.1	1.773e+39 0.5	8.650e+40 22.6
108	B1g	3536	3536	3536	3536	2.998e+39 0.8	4.122e+39 1.1	7.120e+39 1.9

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥