The Jahn—Teller Distortion and Cation Ordering in the Perovskite Sr2MnSbO6.

ChemInform ◽  
2006 ◽  
Vol 37 (38) ◽  
Author(s):  
Melina Cheah ◽  
Paul J. Saines ◽  
Brendan J. Kennedy
Keyword(s):  
Cation Ordering ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Electron Microscopy Investigation of the Cycling-Induced Phase Transformation in LiMnO2 Compounds

1998 ◽  
Vol 548 ◽  
Author(s):  
H. Wang ◽  
Y.-I. Jang ◽  
Y.-M. Chiang
Keyword(s):  
Transition Metal Oxides ◽  
Lithium Concentration ◽  
Local Strain ◽  
Cation Ordering ◽  
Rechargeable Lithium Batteries ◽  
Teller Distortion ◽  
Microscopy Investigation ◽  
Electron Microscopy Investigation ◽  
Jahn Teller ◽  
Jahn Teller Distortion

ABSTRACTLithium transition metal oxides used as intercalation electrodes for rechargeable lithium batteries are widely studied in search of structural stability and improved electrochemical performance. Recent studies showed that the orthorhombic and monoclinic LiMnO2 compounds, unlike LiMn204 spinels, could be cycled on both the 4 V and 2.9 V plateaus with high and stable discharge capacity. In this study, we have performed direct high resolution observations of electrochemically cycled LiMnO2 particles in the fully discharged state. Extensive damage including local strain variation, nanodomain formation, and changes in cation ordering, has been observed. Individual particles retain overall single crystallinity despite having differing structures at the nanodomain level. While cycling causes a macroscopic transformation to spinel cation ordering, the formation of nanodomains differing in cation ordering and/or composition appears to accommodate or prevent the destructive Jahn-Teller distortion that normally occurs at high lithium concentration, thereby resulting in cycling stability.

The Jahn–Teller distortion and cation ordering in the perovskite Sr2MnSbO6

2006 ◽  
Vol 179 (6) ◽  
pp. 1775-1781 ◽  
Author(s):  
Melina Cheah ◽  
Paul J. Saines ◽  
Brendan J. Kennedy
Keyword(s):  
Cation Ordering ◽  
Teller Distortion ◽  
Jahn Teller ◽  
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>

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

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

OBSERVATION OF THE ESR FOR HIGH-Tc SUPERCONDUCTORS Bi-Sr-Ca-Cu-O

1989 ◽  
Vol 03 (04) ◽  
pp. 355-359 ◽  
Author(s):  
S.L. YUAN ◽  
B.H. HOU ◽  
S.Z. JIN ◽  
W. WANG ◽  
G.G. ZHENG ◽  
...  
Keyword(s):  
Superconducting Transition ◽  
Teller Distortion ◽  
High Tc ◽  
Spin Resonance ◽  
Jahn Teller ◽  
Zero Resistance ◽  
Magnetic Ions ◽  
Preliminary Study ◽  
Perpendicular Component ◽  
Jahn Teller Distortion

The preliminary study on the electron spin resonance (ESR) for the Bi-Sr-Ca-Cu-O system with different superconducting transition temperatures has been made at room temperature. It is found that the Lande factor g-values are increased with increasing zero resistance temperature T c0 but width between peaks ΔH pp of the ESR spectrum decreased with increasing T c0 . These might be attributed to the spin-orbit coupling of the magnetic ions and the Jahn-Teller distortion in the perpendicular component.

Experimental Evidence for a Jahn-Teller Distortion in AuCl3

2005 ◽  
Vol 117 (41) ◽  
pp. 6904-6908 ◽  
Author(s):  
Ian J. Blackmore ◽  
Adam J. Bridgeman ◽  
Neil Harris ◽  
Mark A. Holdaway ◽  
John F. Rooms ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion
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