- LITHIOPHOSPHATE - LiPO₄

Theoretical atomic positions and lattice parameters at experimental volum from 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):	6.1113	10.4612		4.9208
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	62		Pmnb
Lattice parameters (Å):	6.0896	10.4602		4.9388
Angles (°):	90	90		90

Cell contents:

Number of atoms:	32
Number of atom types:	3
Chemical composition:	0

Atomic positions (theoretical):

Li:	0.5022	0.1635	0.3020
P:	0.7500	0.4258	0.1990
O:	0.2500	0.4115	0.3055
:	0.0433	0.3413	0.2026
:	0.2500	0.0499	0.3001
:	0.7500	0.0886	0.1183
Li:	0.4978	0.3365	0.8020
P:	0.2500	0.0742	0.6990
O:	0.7500	0.0885	0.8055
:	0.9567	0.1587	0.7026
:	0.7500	0.4501	0.8001
:	0.2500	0.4114	0.6183
Li:	0.0022	0.8365	0.6980
P:	0.2500	0.5742	0.8010
O:	0.7500	0.5885	0.6945
:	0.5433	0.6587	0.7974
:	0.7500	0.9501	0.6999
:	0.2500	0.9114	0.8817
Li:	0.9978	0.6635	0.1980
P:	0.7500	0.9258	0.3010
O:	0.2500	0.9115	0.1945
:	0.4567	0.8413	0.2974
:	0.2500	0.5499	0.1999
:	0.7500	0.5886	0.3817
P:	0.4978	0.8365	0.6980
:	0.9567	0.6587	0.7974
P:	0.5022	0.6635	0.1980
:	0.0433	0.8413	0.2974
P:	0.9978	0.1635	0.3020
:	0.4567	0.3413	0.2026
P:	0.0022	0.3365	0.8020
:	0.5433	0.1587	0.7026

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	96	96	96	96
5	B2u	110	110	111	110
6	B2g	140	140	140	140	1.049e+38 0.1	1.442e+38 0.1	2.491e+38 0.2
7	Ag	144	144	144	144	1.191e+38 0.1	8.739e+37 0.1	2.065e+38 0.2
8	B1g	146	146	146	146	1.195e+38 0.1	1.643e+38 0.2	2.838e+38 0.3
9	Ag	158	158	158	158	3.713e+38 0.4	7.277e+37 0.1	4.441e+38 0.4
10	B3g	162	162	162	162	2.248e+37 0.0	3.091e+37 0.0	5.339e+37 0.1
11	B1u	174	174	174	175
12	B1g	175	175	175	175	3.673e+38 0.4	5.051e+38 0.5	8.725e+38 0.8
13	B2g	180	180	180	180
14	B3g	192	192	192	192	1.296e+36 0.0	1.782e+36 0.0	3.077e+36 0.0
15	Au	201	201	201	201
16	B2g	217	217	217	217	9.620e+37 0.1	1.323e+38 0.1	2.285e+38 0.2
17	Ag	218	218	218	218	6.214e+37 0.1	4.148e+37 0.0	1.036e+38 0.1
18	B3g	223	223	223	223
19	B3u	228	228	228	228
20	B1u	241	241	241	242
21	B1g	245	245	245	245
22	B2u	253	253	253	253
23	Au	269	269	269	269
24	B3u	288	288	288	288
25	Au	304	304	304	304
26	Ag	311	311	311	311	4.268e+38 0.4	2.756e+38 0.3	7.024e+38 0.7
27	B1g	318	318	318	318	1.056e+38 0.1	1.452e+38 0.1	2.509e+38 0.2
28	B3g	324	324	324	324	1.139e+38 0.1	1.566e+38 0.2	2.706e+38 0.3
29	Ag	327	327	327	327	4.234e+39 4.1	1.621e+39 1.6	5.855e+39 5.7
30	B1u	328	328	328	328
31	B2g	329	329	329	329	5.399e+38 0.5	7.424e+38 0.7	1.282e+39 1.2
32	B3u	342	342	342	342
33	B2u	345	345	347	345
34	B3g	347	347	350	347	1.551e+39 1.5	2.133e+39 2.1	3.685e+39 3.6
35	B1u	355	355	355	359
36	B1g	359	359	359	368	8.969e+38 0.9	1.233e+39 1.2	2.130e+39 2.1
37	B2g	368	368	368	374
38	B2u	374	374	375	375
39	B3u	375	377	376	377
40	B3g	377	377	377	380	7.742e+36 0.0	1.065e+37 0.0	1.839e+37 0.0
41	Ag	380	380	380	382	1.417e+39 1.4	1.052e+39 1.0	2.469e+39 2.4
42	B1g	382	382	382	382	4.992e+38 0.5	6.864e+38 0.7	1.186e+39 1.1
43	Au	382	382	382	391
44	B3u	391	395	391	395
45	Au	395	404	395	402
46	B2g	404	405	404	404	1.111e+39 1.1	1.528e+39 1.5	2.639e+39 2.6
47	B1u	405	413	405	413
48	B2u	413	421	428	428
49	B3u	428	429	429	429
50	Au	429	436	432	433
51	B2g	436	437	436	436	3.125e+38 0.3	4.297e+38 0.4	7.422e+38 0.7
52	B1g	437	438	437	437	1.098e+38 0.1	1.510e+38 0.1	2.607e+38 0.3
53	B1u	438	441	438	441
54	B3g	441	442	441	442	4.925e+38 0.5	6.772e+38 0.7	1.170e+39 1.1
55	B2u	442	448	448	448
56	Ag	448	459	451	459	2.148e+39 2.1	1.042e+38 0.1	2.253e+39 2.2
57	Au	459	460	459	460
58	Ag	460	464	460	464	3.731e+38 0.4	4.339e+37 0.0	4.164e+38 0.4
59	B3g	466	466	466	466	8.243e+38 0.8	1.133e+39 1.1	1.958e+39 1.9
60	B2u	469	469	470	469
61	B1u	470	470	475	475
62	B3u	475	477	477	477
63	Ag	477	482	482	482	5.449e+38 0.5	3.318e+38 0.3	8.767e+38 0.8
64	B1g	482	489	489	489	1.709e+36 0.0	2.351e+36 0.0	4.060e+36 0.0
65	B2g	489	499	499	492	6.014e+38 0.6	8.269e+38 0.8	1.428e+39 1.4
66	B1u	499	508	516	516
67	B2u	516	516	536	519
68	B3g	536	536	536	536	1.042e+38 0.1	1.433e+38 0.1	2.474e+38 0.2
69	B1u	565	565	565	565
70	B2u	565	565	566	569
71	B3u	569	573	569	573
72	Au	573	581	573	581
73	B2u	581	584	584	584
74	Ag	584	590	590	588	2.292e+39 2.2	1.695e+39 1.6	3.987e+39 3.9
75	B3g	590	600	600	590	1.377e+38 0.1	1.894e+38 0.2	3.271e+38 0.3
76	Ag	600	602	602	600	1.770e+39 1.7	9.104e+38 0.9	2.680e+39 2.6
77	B1u	602	603	603	602
78	B1g	603	611	611	603	1.968e+39 1.9	2.705e+39 2.6	4.673e+39 4.5
79	B2g	611	611	623	611	1.867e+38 0.2	2.568e+38 0.2	4.435e+38 0.4
80	B3g	644	644	644	644	3.568e+37 0.0	4.906e+37 0.0	8.475e+37 0.1
81	B1u	910	910	910	910
82	Ag	911	911	911	911	1.028e+41 99.6	3.834e+38 0.4	1.032e+41 100.0
83	B2u	913	913	913	913
84	B3g	918	918	918	918	1.039e+37 0.0	1.428e+37 0.0	2.466e+37 0.0
85	B3u	986	991	986	986
86	Ag	991	991	991	991	6.511e+39 6.3	3.572e+39 3.5	1.008e+40 9.8
87	B1u	991	992	991	992
88	B2g	992	1001	992	1001	1.042e+39 1.0	1.432e+39 1.4	2.474e+39 2.4
89	Ag	1001	1005	1001	1005	2.842e+39 2.8	1.982e+39 1.9	4.824e+39 4.7
90	B3g	1005	1006	1005	1006	2.026e+37 0.0	2.786e+37 0.0	4.812e+37 0.0
91	B2u	1006	1015	1007	1015
92	B3g	1015	1022	1015	1022	9.169e+38 0.9	1.261e+39 1.2	2.178e+39 2.1
93	Au	1022	1031	1022	1031
94	B1g	1031	1032	1031	1032	3.462e+39 3.4	4.760e+39 4.6	8.222e+39 8.0
95	B2u	1032	1093	1119	1092
96	B1u	1119	1119	1123	1122

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥