<trans-title xml:lang="en">X-ray Diffraction Rietveld Refinement and Its Application in Cathode Materials for Lithium-ion Batteries</trans-title>

Zhuo YANG; Yong LU; Qing ZHAO; Jun CHEN

doi:10.15541/jim20220331

Journal of Inorganic Materials, Volume. 38, Issue 6, 589(2023)

X-ray Diffraction Rietveld Refinement and Its Application in Cathode Materials for Lithium-ion Batteries

Zhuo YANG... Yong LU, Qing ZHAO and Jun CHEN* |Show fewer author(s)

Renewable Energy Conversion and Storage Center (RECAST), Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Nankai University, Tianjin 300071, China

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$Influencing factors of X-ray diffraction patterns$

1. Influencing factors of X-ray diffraction patterns

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$Schemes of in situ X-ray diffraction[20-21]$

2. Schemes of in situ X-ray diffraction^[20-21]

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3. Schematic diagram of the crystal structures of cathode materials^{[25⇓⇓-28]}

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4. Application of XRD Rietveld refinement in cathode materials for lithium-ion batteries

13. Refined XRD patterns of multiphase materials

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Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

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Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

Cathode material	Crystal structure	Space group	Cell parameter	Atom site		Theoretical specific capacity/(mAh·g^-1)	Working voltage/V (vs. Li⁺/Li)
LiFePO₄	Olivine	Pnma	a≠b≠c	Li	4a	170	3.4
				Fe	4c
				O	4c/8d
LiMn₂O₄	Spinel	Fd-3m	a=b=c	Li	8a	148	4
				Mn	16d
				O	32e
LiCoO₂	Layer	R-3m	a=b≠c	Li	3a	274	3.9
				Co	3b
				O	6c
LiNi_xCo_y(Mn/Al)_1-_x_-_yO₂	Layer	R-3m	a=b≠c	Li	3a	273-285	3.8
				Ni/Co/Mn/Al	3b
				O	6c
xLi₂MnO₃·(1-x)LiMO₂(0<x<1, M=Ni, Co, Mn)	Layer	R-3m+C2/m	a=b≠c	Li	2b/2c/4h	273-350	3.8
				Mn	4g
				O	4i/4j

Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

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Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

Sample	Doped atomic radius/nm	Displace ion radius/nm	Lattice constant/nm	Lattice volume/nm³	Interatomic distance/nm	Reliabilityfactor
LFP	r_Fe = 0.172	r_Fe2+ = 0.074	a=1.031634b=0.600129c=0.469139	0.29045	Li-O₁:0.21664Li-O₂:0.20901Li-O₃:0.21651Li-O:0.214050	R_wp= 7.72%R_p=5.63%χ²= 2.794
LFMgP	r_Mg = 0.172	r_Mg2+ = 0.065	a=1.031583 b=0.600035c=0.469090	0.29036	Li-O₁:0.21712Li-O₂:0.21041Li-O₃:0.21665Li-O:0.214720	R_wp= 9.32%R_p= 6.79%χ²= 2.878
LFAlP	r_Al = 0.182	r_Al3+ = 0.050	a=1.032204 b=0.600358c=0.469072	0.29068	Li-O₁:0.21670Li-O₂:0.21001Li-O₃:0.21747Li-O:0.214730	R_wp= 9.14%R_p= 6.60%χ²= 2.989
LFNiP	r_Ni = 0.162	r_Ni2+ = 0.072	a=1.031083 b=0.599820c=0.468923	0.29001	Li-O₁:0.21734Li-O₂:0.20863Li-O₃:0.21586Li-O:0.213950	R_wp= 8.26%R_p= 6.12%χ²= 2.929
LFVP	r_V = 0.192	r_V3+ = 0.074	a=1.032223 b=0.600494c=0.469485	0.291	Li-O₁:0.21864Li-O₂:0.21074Li-O₃:0.21794Li-O:0.215770	R_wp= 9.86%R_p= 7.15%χ²= 2.426

Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]
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Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]
Sample a/nm b/nm c/nm V/nm³
LFP/C 1.03229 0.60061 0.46941 0.29104
LFP/C-YF-1 1.03054 0.59985 0.46903 0.28994
LFP/C-YF-2 1.03082 0.59977 0.46874 0.28980
LFP/C-YF-3 1.03069 0.59989 0.46892 0.28994

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Atom	Site	z	Occupancy	U_iso
Li^a	3a	0	1.000	0.014(6)
Co^a	3b	0.50000	1.000	0.023(8)
O^a	6c	0.2300(6)	1.000	0.049(1)
Li^b	3a	0	0.98(1)	0.020(1)
Mg^b	3a	0	0.01(9)	0.020(1)
Co^b	3b	0.50000	0.99(7)	0.001(2)
Al^b	3b	0.50000	0.002(0)	0.001(2)
Ti^b	3b	0.50000	0.001(0)	0.001(2)
O^b	6c	0.2476(3)	1.000	0.068(5)

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Formula	Calculated				Experimental
Formula	a/nm	b/nm	c/nm	V/nm³	a/nm	V/nm³
Li₈Mn₁₆O₃₂	0.886205	0.886205	0.886205	0.695990	-	-
Li₈Mn₁₅AlO₃₂	0.826725	0.826725	0.826725	0.567617	0.82507	0.561658
Li₈Mn₁₄Al₂O₃₂	0.831493	0.831493	0.799071	0.552416	0.82466	0.560821
Li₈Mn₁₃Al₃O₃₂	0.814375	0.826337	0.820583	0.551780	0.82110	0.553590

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Zhuo YANG, Yong LU, Qing ZHAO, Jun CHEN. X-ray Diffraction Rietveld Refinement and Its Application in Cathode Materials for Lithium-ion Batteries[J]. Journal of Inorganic Materials, 2023, 38(6): 589

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Paper Information

Category:

Received: Jun. 14, 2022

Accepted: --

Published Online: Oct. 17, 2023

The Author Email: CHEN Jun (chenabc@nankai.edu.cn)

DOI:10.15541/jim20220331

Topics

laser devices and laser physics

Lasers and Laser Optics

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laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]

Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO₂and bare LiCoO₂ (© 2019, Wiley-VCH)^[64]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO₂and bare LiCoO₂ (© 2019, Wiley-VCH)^[64]

Table 5. XRD structure refinement result of Al doped LiMn₂O₄ (© 2019, Elsevier Ltd.)^[69]

Table 5. XRD structure refinement result of Al doped LiMn₂O₄ (© 2019, Elsevier Ltd.)^[69]

Table 1. Structures and properties of common cathode materials for lithium-ion batteries[24⇓⇓⇓-28]

Table 1. Structures and properties of common cathode materials for lithium-ion batteries[24⇓⇓⇓-28]

Table 2. Structure refinement result of LiFePO4 and LiFe0.95M0.05PO4 (M=Mg2+, Ni2+, Al3+, V3+) (© 2010, EC)[62]

Table 2. Structure refinement result of LiFePO4 and LiFe0.95M0.05PO4 (M=Mg2+, Ni2+, Al3+, V3+) (© 2010, EC)[62]

Table 3. Cell parameters of LiFePO4 before and after modification by XRD refinement (© 2021, RSC)[63]

Table 3. Cell parameters of LiFePO4 before and after modification by XRD refinement (© 2021, RSC)[63]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO2 and bare LiCoO2 (© 2019, Wiley-VCH)[64]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO2 and bare LiCoO2 (© 2019, Wiley-VCH)[64]

Table 5. XRD structure refinement result of Al doped LiMn2O4 (© 2019, Elsevier Ltd.)[69]

Table 5. XRD structure refinement result of Al doped LiMn2O4 (© 2019, Elsevier Ltd.)[69]

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Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

Table 1. Structures and properties of common cathode materials for lithium-ion batteries^{[24⇓⇓⇓-28]}

Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

Table 2. Structure refinement result of LiFePO₄ and LiFe_0.95M_0.05PO₄(M=Mg²⁺, Ni²⁺, Al³⁺, V³⁺) (© 2010, EC)^[62]

Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]

Table 3. Cell parameters of LiFePO₄ before and after modification by XRD refinement (© 2021, RSC)^[63]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO₂and bare LiCoO₂ (© 2019, Wiley-VCH)^[64]

Table 4. XRD refinement result of Al, Ti, Mg co-doped LiCoO₂and bare LiCoO₂ (© 2019, Wiley-VCH)^[64]

Table 5. XRD structure refinement result of Al doped LiMn₂O₄ (© 2019, Elsevier Ltd.)^[69]

Table 5. XRD structure refinement result of Al doped LiMn₂O₄ (© 2019, Elsevier Ltd.)^[69]