A scheme for the generation of Fe–P networks to search for low-energy LiFePO4 crystal structures. Issue 28 (21st June 2017)

• Record Type: Journal Article
• Authors: Lv, Xiaobao; Zhao, Xin; Wu, Shunqing; Wu, Ping; Sun, Yang; Nguyen, Manh Cuong; Shi, Yongliang; Lin, Zijing; Wang, Cai-Zhuang; Ho, Kai-Ming
• Is Part Of: Journal of materials chemistry. Volume 5:Issue 28(2017)
• Page Start: 14611
• Page End: 14618
• Publication Date: 2017-06-21
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c7ta02532g
• Languages: English
• ISSNs: 2050-7488

Abstract

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. 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 FeP x and FeP x 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 ∼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.