Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in 
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Hafiz, Hasnain; Suzuki, Kosuke; Barbiellini, B.; Orikasa, Yuki; Kaprzyk, S.; Tsuji, Naruki; Yamamoto, Kentaro; Terasaka, Ayumu; Hoshi, Kazushi; Uchimoto, Yoshiharu; Sakurai, Y.; Sakurai, Hiroshi; Bansil, Arun

doi:10.1103/physrevb.100.205104

Cited by 16 publications

(20 citation statements)

References 47 publications

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“…In this way, atomic PDF analysis of HE-XRD data can be used to characterize structural and disorder properties of MnO nanocrystalline materials used in battery and air purification applications. Clearly, a fundamental understanding of the redox reactions and their relationship with magnetism occurring at the MnO 6 sites requires a robust extraction of the octahedron size [47].…”

Section: Discussionmentioning

confidence: 99%

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

et al. 2020

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The structure of nanoparticles has been difficult to determine accurately because the traditional structure methods rely on large monocrystals. Here, we discuss the structure of nanoparticles based on real-space modeling of the pair distribution function obtained by a Fourier transformation of the high-energy X-ray scattering structure factor. In particular, we consider X-ray scattering data taken from colloidal manganese oxide nanoparticles used in Lithium-ion batteries, air-purification, and biomedical systems, which are known to exist in various nanometer-sized polymorphs. Insight is thus obtained into characterizing the structural relaxation of the MnO6 octahedra, which are the key building blocks of oxide nanoparticles, important in many technologies.

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Section: Discussionmentioning

confidence: 99%

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

et al. 2020

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“…The pure Mn t 2g character shown in Fig. 3(c) could be extracted by performing magnetic Compton scattering experiments 28 . The present visualization of the repulsive Coulomb interaction between the O 2p orbital with the t 2g states can be used in other Li-rich cathode materials to describe the chemical hardness 11 of the localized non-bonding O 2p states schematized in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Since the Compton cross section 26 is very small even at 100 keV, radiation damage is usually negligible. X-ray Compton scattering is thus uniquely suited for probing working batteries both at the macroscopic scale by mapping of the lithium distribution and at the atomic level by extracting characteristics of redox orbitals through tomographic reconstructions 27,28 . An important proof point of the efficacy of the Compton scattering technique towards advancing the design rules involves high T c cuprate superconductors, where a combined theory-experiment study provided a comprehensive understanding of the redox orbitals associated with doped holes consistent with the complex phase diagram of these strongly correlated materials 29 .…”

Section: Introductionmentioning

confidence: 99%

Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

Hafiz

Suzuki

Barbiellini

et al. 2021

Nature

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Electrification of heavy-duty transport and aviation requires a paradigm shift in electrode 1 materials and anionic redox represents one possible approach to meeting these demanding targets. However, questions on the validity of the O 2− /O − oxygen redox paradigm remain open and alternative explanations for the origin of the anionic capacity have been proposed because electronic orbitals associated with redox reactions cannot be measured by standard experiments. Here, by using high energy x-ray Compton measurements along with firstprinciples modeling, we show how the electronic orbital that lies at the heart of the reversible and stable anionic redox activity can be imaged and visualized and its character and symmetry can be determined. Differential changes in the Compton profile with Li concentration are shown to be sensitive to the phase of the electronic wave function and carry signatures of electrostatic and covalent bonding effects. Our study not only provides a picture of the workings of a lithium-rich battery at the atomic scale but also suggests pathways for improving existing cathodes and designing new ones.

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“…Such ferromagnetic order is expected to suppress the octahedral distortions and contribute to the structural stability of Na 0.67 Mn 0.5 Fe 0.5 O 2 upon cycling. [18,19]…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Magnetic Properties and Environmental Temperature Effects on Battery Performance of Na_0.67Mn_0.5Fe_0.5O₂

et al. 2021

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Herein, a modified solid state synthesis of Na0.67Mn0.5Fe0.5O2 and the results of a detailed investigation of the structural and magnetic properties via Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), X‐ray absorption spectroscopy (XAS), scanning electron microscopy (SEM), and energy dispersive X‐ray (EDX) analysis are reported. The magnetic properties of Na0.67Mn0.5Fe0.5O2 do not fit the Curie–Weiss law and a model regarding the spin configuration of the Mn and Fe ions and a possible ferrimagnetic order is suggested. Electrochemical measurements and ex situ structural analysis of the cathode material confirm the reversible structural transitions for the cells charged up to 4.0 V. Environmental temperature–dependent electrochemical measurements reveal a strong temperature dependence of both, the initial capacity and the capacity retention. Ex situ SEM, FTIR, and XRD studies on the battery membrane verify the formation of a Na2CO3 phase on the membrane, which blocks the Na ion diffusion through membrane pores and is responsible for the capacity fade for this compound.

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Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in LixMn2O4

Cited by 16 publications

References 47 publications

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

Magnetic Properties and Environmental Temperature Effects on Battery Performance of Na_0.67Mn_0.5Fe_0.5O₂

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Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in LixMn2O4

Cited by 16 publications

References 47 publications

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions

Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

Magnetic Properties and Environmental Temperature Effects on Battery Performance of Na0.67Mn0.5Fe0.5O2

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Magnetic Properties and Environmental Temperature Effects on Battery Performance of Na_0.67Mn_0.5Fe_0.5O₂