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A scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures

TitleA scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures
Publication TypeJournal Article
Year of Publication2017
AuthorsLv, X, Zhao, X, Wu, S, Wu, P, Sun, Y, Nguyen, MC, Shi, YL, Lin, ZJ, Wang, CZ, Ho, KM
JournalJournal of Materials Chemistry A
Volume5
Pagination14611-14618
Date Published07
Type of ArticleArticle
ISBN Number2050-7488
Accession NumberWOS:000405689000016
Keywordscathode, chemistry, fuels, Materials Science, rechargeable lithium batteries
Abstract

Herein we present a network generation scheme to explore the structural diversity of LiFePO4, which is an important cathode material in Li-ion batteries. With our scheme, networks of Fe and P atoms were initially constructed as the backbone structures using structural motifs for the FePx and FePx configurations, obtained from existing structural databases. Then, O atoms were added, resulting in the formation of PO4 tetrahedra and different types of Fe-O polyhedra. Finally, Li atoms were inserted into the vacancies within the generated FePO4 structures. We searched structures with FeO4, FeO5, or FeO6 polyhedra (unit cell with sizes of up to 4 formula units) and obtained similar to 8 times more low-energy structures through our database than through existing databases. Furthermore, using our more comprehensive structural database, we unveiled a number of rules for identifying low-energy structures. These improved results complement the existing databases and are valuable for further research on structural transformations in similar materials by changing lithium or sodium cation populations.

DOI10.1039/c7ta02532g
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Exploratory Theory