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Unveiling the Intercalation Mechanism in Fe2(MoO4)3 as an Electrode Material for Na-Ion Batteries by Structural Determination

Title
Unveiling the Intercalation Mechanism in Fe2(MoO4)3 as an Electrode Material for Na-Ion Batteries by Structural Determination
Authors
Heo, JongwookHyoung, JooeunHong, Seung-Tae
DGIST Authors
Heo, Jongwook; Hyoung, Jooeun; Hong, Seung-Tae
Issue Date
2018-10
Citation
Inorganic Chemistry, 57(19), 11901-11908
Type
Article
Article Type
Article
Keywords
RAY PHOTOELECTRON-SPECTROSCOPYCRYSTAL-STRUCTURE DATABASEBOND-VALENCE PARAMETERSLITHIUM INSERTIONFERRIC MOLYBDATETHIN-FILMSODIUMFE2(MOO4)3CATHODEPERFORMANCE
ISSN
0020-1669
Abstract
Monoclinic Fe2(MoO4)3 (FMO) shows distinct structural and electrochemical differences in the intercalation mechanism, depending on the guest ion.(1,2)FMO undergoes a single-phase reaction in a Na-ion cell, but a two-phase reaction in a Li-ion cell. Attempts to understand the difference in the mechanisms have been hindered by a lack of structural information on the fully sodiated phase Na2Fe2(MoO4)3 due to its structural complexity and the unavailability of a single crystal. In this work, we have solved and refined the crystal structure of Na2Fe2(MoO4)3 for the first time, using the technique of ab initio structure determination from powder diffraction data. Along with electrochemical and structural characterization, 3D bond valence sum difference map calculations enabled us to ascertain the decisive factors that determine such differences, in terms of the interatomic distance and coordination environment of a guest ion. In the case of Na insertion, only a slight expansion of the structure makes the cavity sites of FMO suitable for Na ions, with adequate distances and coordination with surrounding oxygen atoms, resulting in a solid-solution-type single-phase reaction. In the case of Li insertion, the cavity sites are so large for a Li ion that a significant structural change involving tilting of the FeO6 and MoO4 polyhedra is required to accommodate the Li ion in a suitable local environment, which does not allow a continuous structural change but results in a two-phase reaction. © 2018 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/9322
DOI
10.1021/acs.inorgchem.8b01244
Publisher
American Chemical Society
Related Researcher
  • Author Hong, Seung-Tae Battery Materials Discovery Laboratory
  • Research Interests Magnesium, calcium, and zinc ion batteries; lithium all-solid-state batteries, New inorganic materials discovery; Solid state chemistry; Crystallography; Mg, Ca, Zn 이온 이차전지; 리튬 전고체전지; 신 무기재료 합성; 고체화학; 결정화학
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Collection:
Department of Energy Science and EngineeringBattery Materials Discovery Laboratory1. Journal Articles


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