Unveiling the role of Mn-interstitial defect and particle size on the Jahn-Teller distortion of the LiMn2O4 cathode material

2021 ◽  
Vol 490 ◽  
pp. 229519
Author(s):  
Renier Arabolla Rodríguez ◽  
Nelcy Della Santina Mohallem ◽  
Manuel Avila Santos ◽  
Demetrio A. Sena Costa ◽  
Luciano Andrey Montoro ◽  
...  
Keyword(s):  
Particle Size ◽  
Cathode Material ◽  
Teller Distortion ◽  
Interstitial Defect ◽  
Jahn Teller ◽  
Limn2o4 Cathode ◽  
Jahn Teller Distortion

scholarly journals Enhanced Cycling Stability through Erbium Doping of LiMn2O4 Cathode Material Synthesized by Sol-Gel Technique

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1558 ◽  
Author(s):  
Hongyuan Zhao ◽  
Xiuzhi Bai ◽  
Jing Wang ◽  
Dongdong Li ◽  
Bo Li ◽  
...  
Keyword(s):  
Spinel Structure ◽  
Sol Gel ◽  
Reversible Capacity ◽  
Narrow Particle Size Distribution ◽  
Substantial Impact ◽  
Teller Distortion ◽  
Er Doping ◽  
Jahn Teller ◽  
Limn2o4 Cathode ◽  
Jahn Teller Distortion

In this work, LiMn2−xErxO4 (x ≤ 0.05) samples were obtained by sol-gel processing with erbium nitrate as the erbium source. XRD measurements showed that the Er-doping had no substantial impact on the crystalline structure of the sample. The optimal LiMn1.97Er0.03O4 sample exhibited an intrinsic spinel structure and a narrow particle size distribution. The introduction of Er3+ ions reduced the content of Mn3+ ions, which seemed to efficiently suppress the Jahn–Teller distortion. Moreover, the decreased lattice parameters suggested that a more stable spinel structure was obtained, because the Er3+ ions in a ErO6 octahedra have stronger bonding energy (615 kJ/mol) than that of the Mn3+ ions in a MnO6 octahedra (402 kJ/mol). The present results suggest that the excellent cycling life of the optimal LiMn1.97Er0.03O4 sample is because of the inhibition of the Jahn-Teller distortion and the improvement of the structural stability. When cycled at 0.5 C, the optimal LiMn1.97Er0.03O4 sample exhibited a high initial capacity of 130.2 mAh g−1 with an excellent retention of 95.2% after 100 cycles. More significantly, this sample showed 83.1 mAh g−1 at 10 C, while the undoped sample showed a much lower capacity. Additionally, when cycled at 55 °C, a satisfactory retention of 91.4% could be achieved at 0.5 C after 100 cycles with a first reversible capacity of 130.1 mAh g−1.

scholarly journals The Li and Co-Substituted Spinel Mn Oxide,(Li)8a[Lix/4Co3x/4Mn2−x]16dO4, and Its Use as Cathode Material in Flat and Flexible Lithium Battery

2000 ◽  
Vol 22 (4) ◽  
pp. 257-263
Author(s):  
Y. S. Hong ◽  
C. H. Han ◽  
K. Kim ◽  
C. W. Kwon ◽  
G. Campet
Keyword(s):  
Cathode Material ◽  
Lithium Battery ◽  
Cycling Performance ◽  
Partial Substitution ◽  
Teller Distortion ◽  
Cobalt Ions ◽  
Octahedral Sites ◽  
Mn Oxide ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The partial substitution of manganese by lithium and cobalt ions in 16d octahedral sites enhances the electrochemical cyclability of LiMn2O4upon cycling. The improvement in cycling performance is mainly attributed to the suppression of the Jahn–Teller distortion in the spinel structure. The as-doped spinel Mn oxide has been successfully used as cathode material in flat and flexible lithium battery.

scholarly journals Mitigation of Jahn–Teller distortion and Na+/vacancy ordering in a distorted manganese oxide cathode material by Li substitution

2021 ◽  
Author(s):  
Yanchen Liu ◽  
Chenchen Wang ◽  
Shuo Zhao ◽  
Lin Zhang ◽  
Kai Zhang ◽  
...  
Keyword(s):  
Cathode Material ◽  
Rate Capability ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Teller Distortion ◽  
Oxide Cathode ◽  
Vacancy Ordering ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Li Substitution

Li-Substitution in P′2-Na0.67MnO2 mitigates the anisotropic change of Mn–O bonds and Na/vacancy ordering, and hence significantly promotes its cycling stability and rate capability as a cathode material for sodium-ion batteries.

The role of Jahn–Teller distortion in insulator to semiconductor phase transition in organic–inorganic hybrid compound (p-chloroanilinium)2CuCl4at high pressure

2015 ◽  
Vol 17 (48) ◽  
pp. 32204-32210 ◽  
Author(s):  
Pallavi Ghalsasi ◽  
Nandini Garg ◽  
M. N. Deo ◽  
Alka Garg ◽  
Hemant Mande ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Hybrid Compound ◽  
Teller Distortion ◽  
Inorganic Hybrid ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The captions for pressure values are not centered below each micrograph.

Unraveling the role of Ti in the stability of positive layered oxide electrodes for rechargeable Na-ion batteries

2019 ◽  
Vol 7 (23) ◽  
pp. 14169-14179 ◽  
Author(s):  
Maider Zarrabeitia ◽  
Elena Gonzalo ◽  
Marta Pasqualini ◽  
Matteo Ciambezi ◽  
Oier Lakuntza ◽  
...  
Keyword(s):  
Cycling Stability ◽  
Teller Distortion ◽  
Layered Oxide ◽  
Oxide Electrodes ◽  
Jahn Teller ◽  
The Stability ◽  
Jahn Teller Distortion ◽  
Ti Doping

The cycling stability explained through the Ti doping role on the Jahn Teller distortion.

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

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