LiMn2-δTiδO4의 합성과 결정구조 해석

목차

1. 서 론

2. 실험방법

2.1 LiMn2-δTiδO4(0≤δ≤0.2)의 합성

2.2 LiMn2-δTiδO4(0≤δ≤0.2)의 결정구조 정밀화

3. 결과 및 고찰

4. 결 론

5. 참 고 문 헌

본문내용

e 3 Crystallographic parameter of Li0.05Mn2O4("λ-MnO2") with a = 8.0445Å and Space Group = Fd3m
Table 4 Refined atomic parameters of LiMn2-δTiδO4(0≤δ≤0.2) sintered at 850℃
Table 5 Refined atomic parameters of LiMn2-δTiδO4(0≤δ≤0.2) sintered at 1100℃
FIGURE CAPTION
Fig. 1 XRD patterns of Li(Mn1-δTiδ)2O4 system sintered at 850℃
(a) δ=0 (b) δ=0.05 (c) δ=0.1 (d) δ=0.2
Fig. 2 XRD patterns of Li(Mn1-δTiδ)2O4 system sintered at 1100℃
(a) δ=0 (b) δ=0.05 (c) δ=0.1 (d) δ=0.2
Fig. 3 X-ray Rietveld refinement of LiMn2O4 sintered at 850℃
Fig. 4 X-ray Rietveld refinement of LiMn2O4 sintered at 1100℃
Fig. 5 X-ray Rietveld refinement of Li(Mn0.80Ti0.20)2O4 sintered at 850℃
Fig. 6 X-ray Rietveld refinement of Li(Mn0.80Ti0.20)2O4 sintered at 1100℃
Fig. 7 The variation of the lattice parameters with titanium content
Fig. 8 The variation of x-parameter on 32e-site with titanium content
Table 1
Sample #
Composition
Sintering Temp.
1
LM01
LiMn2O4
850℃
2
LM02
LiMn2O4
1100℃
3
LMT11
Li(Mn0.95Ti0.05)2O4
850℃
4
LMT12
Li(Mn0.95Ti0.05)2O4
1100℃
5
LMT21
Li(Mn0.90Ti0.10)2O4
850℃
6
LMT22
Li(Mn0.90Ti0.10)2O4
1100℃
7
LMT31
Li(Mn0.80Ti0.20)2O4
850℃
8
LMT32
Li(Mn0.80Ti0.20)2O4
1100℃
Table 2
Li : 8a 0, 0, 0 ; 3/4, 1/4, 3/4
M(Mn1-δTiδ) : 16d 5/8, 5/8, 5/8 ; 3/8, 7/8, 1/8 ; 7/8, 1/8, 3/8 ; 1/8, 3/8, 7/8
O : 32e x, x, x ; -x, -x+1/2, x+1/2 ; -x+1/2, x+1/2, -x ; x+1/2, -x, -x+1/2
x+3/4, x+1/4, -x+3/4 ; -x+1/4, -x+1/4, -x+1/4
x+1/4, -x+3/4, x+3/4 ; -x+3/4, x+3/4, x+3/4
Table 3
Atom
Position
x
y
z
β11
β12
Occupancy
Li
8a
0
0
0
0.39
-
0.05
Mn
16d
0.625
0.625
0.625
0.39
-
1.0
O
32e
0.3881
0.3881
0.3881
0.45
0.03
1.0
Table 4
a/Å
x (O-site)
β11, β12
Residual Index
LiMn2O4
8.2363
0.3876
Li(8a) : -0.0013, 0.0097
M(16d): 0.0027, 0.0004
O(32e): 0.0114, 0.0003
Rwp, Rp= 15.70,
11.60
Re = 5.72
RI = 2.92
RF = 2.16
S = 2.74
Li(Mn0.95Ti0.05)2O4
8.2459
0.3881
Li(8a) : 0.0157, 0.0025
M(16d): 0.0014, 0.0001
O(32e): 0.0152, 0.0002
Rwp, Rp= 19.81,
13.16
Re = 5.66
RI = 5.03
RF = 4.43
S = 3.50
Li(Mn0.90Ti0.10)2O4
8.2522
0.3885
Li(8a) : 0.0087, 0.0050
M(16d): 0.0009, 0.0002
O(32e): 0.0167, 0.0004
Rwp, Rp= 19.60,
14.18
Re = 5.66
RI = 5.31
RF = 4.44
S = 3.46
Li(Mn0.80Ti0.20)2O4
8.2857
0.3890
Li(8a) : -0.0056, -0.0078
M(16d): 0.0009, -0.0003
O(32e): 0.0131, 0.0016
Rwp, Rp= 15.85
11.41
Re = 5.60
RI = 4.82
RF = 3.85
S = 2.83
Table 5
a/Å
x (O-site)
β11, β12
Residual Index
LiMn2O4
8.2383
0.3858
Li(8a) : -0.0036, 0.0139
M(16d): 0.0026, -0.0002
O(32e): 0.0167, 0.0001
Rwp, Rp= 16.29
11.31
Re = 6.03
RI = 2.98
RF = 3.15
S = 2.70
Li(Mn0.95Ti0.05)2O4
8.2506
0.3875
Li(8a) : 0.0164, -0.0059
M(16d):-0.0010, -0.0002
O(32e): 0.0463, 0.0023
Rwp, Rp= 16.43
11.15
Re = 5.85
RI = 3.69
RF = 3.12
S = 2.81
Li(Mn0.90Ti0.10)2O4
8.2632
0.3845
Li(8a) : 0.0156, -0.0051
M(16d): 0.0004, 0.0000
O(32e): 0.01481, 0.0003
Rwp, Rp= 16.01
11.09
Re = 5.73
RI = 3.19
RF = 2.73
S = 2.79
Li(Mn0.80Ti0.20)2O4
8.2880
0.3884
Li(8a) : -0.0026, 0.0116
M(16d): 0.0000, 0.0005
O(32e): 0.0017, 0.0025
Rwp, Rp= 14.28
10.30
Re = 5.68
RI = 2.20
RF = 1.74
S = 2.51

키워드

합성과 결정구조해석