- NALIPOITE - NaLi₂PO₄

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:	62		Pmnb
Lattice parameters (Å):	6.8840	9.9760		4.9270
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	62		Pmnb
Lattice parameters (Å):	6.7414	9.7163		4.7854
Angles (°):	90	90		90

Cell contents:

Number of atoms:	32
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Na:	0.2500	0.8871	0.7595
Li:	0.5004	0.6561	0.7907
P:	0.2500	0.0968	0.2014
O:	0.2500	0.1197	0.8825
O:	0.0633	0.1620	0.3260
O:	0.2500	0.9404	0.2560
Na:	0.7500	0.6129	0.2595
Li:	0.4996	0.8439	0.2907
P:	0.7500	0.4032	0.7014
O:	0.7500	0.3803	0.3825
O:	0.9367	0.3380	0.8260
O:	0.7500	0.5596	0.7560
Na:	0.7500	0.1129	0.2405
Li:	0.0004	0.3439	0.2093
P:	0.7500	0.9032	0.7986
O:	0.7500	0.8803	0.1175
O:	0.5633	0.8380	0.6740
O:	0.7500	0.0596	0.7440
Na:	0.2500	0.3871	0.7405
Li:	0.9996	0.1561	0.7093
P:	0.2500	0.5968	0.2986
O:	0.2500	0.6197	0.6175
O:	0.4367	0.6620	0.1740
O:	0.2500	0.4404	0.2440
Li:	0.4996	0.3439	0.2093
O:	0.9367	0.8380	0.6740
Li:	0.5004	0.1561	0.7093
O:	0.0633	0.6620	0.1740
Li:	0.9996	0.6561	0.7907
O:	0.4367	0.1620	0.3260
Li:	0.0004	0.8439	0.2907
O:	0.5633	0.3380	0.8260

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	B2u	76	76	81	76
5	Ag	81	81	82	81	2.240e+38 0.2	8.261e+37 0.1	3.067e+38 0.3
6	B2g	93	93	93	93
7	B3g	102	102	102	102	3.781e+37 0.0	5.199e+37 0.0	8.981e+37 0.1
8	B1u	117	117	117	124
9	Au	128	128	128	128
10	B1g	131	131	131	131	1.986e+37 0.0	2.730e+37 0.0	4.716e+37 0.0
11	Ag	141	141	141	141	8.084e+37 0.1	2.683e+37 0.0	1.077e+38 0.1
12	B3g	152	152	152	152	2.844e+38 0.3	3.910e+38 0.4	6.754e+38 0.6
13	B2u	155	155	168	155
14	Ag	170	170	170	170	1.021e+39 1.0	4.170e+38 0.4	1.438e+39 1.4
15	B1u	173	173	173	175
16	B2g	175	175	175	181	3.447e+36 0.0	4.740e+36 0.0	8.187e+36 0.0
17	Au	181	181	181	183
18	Ag	183	183	183	185	3.760e+38 0.4	2.796e+38 0.3	6.556e+38 0.6
19	B3g	185	185	185	192	7.269e+37 0.1	9.994e+37 0.1	1.726e+38 0.2
20	B1g	198	198	198	198	5.331e+36 0.0	7.329e+36 0.0	1.266e+37 0.0
21	Ag	200	200	200	200	2.056e+38 0.2	1.439e+38 0.1	3.495e+38 0.3
22	B3g	209	209	209	209	1.347e+38 0.1	1.852e+38 0.2	3.199e+38 0.3
23	B2u	214	214	224	214
24	B3u	224	224	224	224
25	B3g	224	224	224	224	2.122e+38 0.2	2.918e+38 0.3	5.040e+38 0.5
26	B1u	224	225	227	225
27	B2u	235	235	242	235
28	Au	244	244	244	244
29	B1u	249	249	249	254
30	B1g	254	254	254	254	1.811e+38 0.2	2.491e+38 0.2	4.302e+38 0.4
31	B2g	254	254	254	259	9.182e+35 0.0	1.263e+36 0.0	2.181e+36 0.0
32	B3u	305	305	305	305
33	B3u	329	329	329	329
34	Au	329	330	329	329
35	B2g	330	334	330	330	2.321e+36 0.0	3.191e+36 0.0	5.512e+36 0.0
36	B1g	334	341	334	334	9.591e+36 0.0	1.319e+37 0.0	2.278e+37 0.0
37	B1g	381	381	381	381	8.143e+38 0.8	1.120e+39 1.1	1.934e+39 1.8
38	Au	385	385	385	385
39	B3u	388	388	388	388
40	B2g	394	394	394	394	8.924e+38 0.8	1.227e+39 1.2	2.119e+39 2.0
41	Ag	395	395	395	395	1.065e+39 1.0	2.920e+38 0.3	1.357e+39 1.3
42	B3g	397	397	397	397	7.633e+38 0.7	1.050e+39 1.0	1.813e+39 1.7
43	B1u	398	398	398	400
44	B2u	427	427	428	427
45	B1g	429	429	429	429	5.437e+38 0.5	7.476e+38 0.7	1.291e+39 1.2
46	Au	432	432	432	432
47	B3g	433	433	433	433	1.378e+39 1.3	1.894e+39 1.8	3.272e+39 3.1
48	Ag	443	443	443	443	7.482e+38 0.7	3.701e+38 0.4	1.118e+39 1.1
49	B3u	444	444	444	444
50	B2u	453	453	455	453
51	B2g	455	455	455	455	2.316e+38 0.2	3.185e+38 0.3	5.501e+38 0.5
52	B1u	455	455	456	456
53	Ag	456	456	463	462	1.304e+39 1.2	9.707e+38 0.9	2.275e+39 2.2
54	Au	463	463	465	463
55	B1g	465	465	465	465	1.509e+38 0.1	2.074e+38 0.2	3.583e+38 0.3
56	B1u	465	465	467	467
57	B2g	467	467	471	471	5.797e+38 0.5	7.970e+38 0.8	1.377e+39 1.3
58	B3u	471	480	479	480
59	B3g	480	482	480	482	8.370e+37 0.1	1.151e+38 0.1	1.988e+38 0.2
60	B2u	482	484	484	484
61	Ag	484	494	495	495	4.003e+38 0.4	2.946e+38 0.3	6.949e+38 0.7
62	B3u	495	497	497	496
63	B1u	497	504	504	504
64	Au	504	516	516	514
65	B1g	516	518	518	516	2.391e+38 0.2	3.288e+38 0.3	5.679e+38 0.5
66	B3g	518	519	520	518	1.627e+38 0.2	2.238e+38 0.2	3.865e+38 0.4
67	B2g	520	520	523	520	3.027e+38 0.3	4.163e+38 0.4	7.190e+38 0.7
68	B2u	525	525	526	525
69	B2u	568	568	575	568
70	B1u	575	575	577	578
71	B2u	578	578	581	580
72	Ag	581	581	582	581	1.992e+39 1.9	1.493e+39 1.4	3.485e+39 3.3
73	B1u	582	582	594	594
74	B3u	594	596	596	596
75	B3g	596	596	596	596	2.491e+38 0.2	3.425e+38 0.3	5.916e+38 0.6
76	Ag	596	600	600	600	2.124e+39 2.0	1.323e+39 1.3	3.447e+39 3.3
77	Au	600	612	611	612
78	B1g	612	626	612	619	1.046e+39 1.0	1.438e+39 1.4	2.483e+39 2.4
79	B2g	626	641	626	626	5.130e+38 0.5	7.053e+38 0.7	1.218e+39 1.2
80	B3g	643	643	643	643	2.289e+36 0.0	3.148e+36 0.0	5.437e+36 0.0
81	Ag	927	927	927	927	1.051e+41 99.6	4.091e+38 0.4	1.055e+41 100.0
82	B2u	931	931	932	931
83	B1u	932	932	932	933
84	B3g	935	935	935	935	2.179e+36 0.0	2.996e+36 0.0	5.175e+36 0.0
85	Ag	996	996	996	996	5.784e+39 5.5	4.337e+39 4.1	1.012e+40 9.6
86	B1u	1004	1004	1004	1010
87	B2u	1010	1010	1014	1014
88	B3g	1014	1014	1019	1019	1.747e+37 0.0	2.402e+37 0.0	4.149e+37 0.0
89	Ag	1019	1019	1024	1041	6.719e+39 6.4	1.588e+39 1.5	8.308e+39 7.9
90	B3u	1041	1041	1041	1041
91	B3g	1041	1047	1041	1047	9.877e+38 0.9	1.358e+39 1.3	2.346e+39 2.2
92	B2u	1047	1049	1049	1049
93	B2g	1049	1083	1083	1083	1.873e+39 1.8	2.576e+39 2.4	4.449e+39 4.2
94	Au	1083	1095	1095	1095
95	B1g	1095	1119	1119	1100	2.247e+39 2.1	3.090e+39 2.9	5.338e+39 5.1
96	B1u	1119	1139	1126	1123

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥