teller distortion
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M. Alam Khan ◽  
Sunil Singh

We report here a combination of transition metal-based ternary sodium magnate layered cathodes with the compositions of Na0.8Fe0.4Mn0.3Co0.2O2, Na0.8Fe0.4Mn0.3Ni0.2O2, Na0.8Fe0.4Mn0.3V0.2O2, Na0.8Fe0.4Mn0.3Ti0.2O2, in order to elucidate the precise metal contents for the superb performing positive electrode. Based on their stoichiometry, the transition metal combination of Na0.8Fe0.4Mn0.3Co0.2O2, O3-type crystal structure with R3m space group possess superior electrochemical behavior under the test of sodium-ion battery. When the charge-discharge capacities in the range of 2.0-4.2 V at 0.1 C are measured, it shows the comparatively higher performance of the first and second charge capacities of 162 mAhg-1, 170 mAhg-1 and discharge capacities of 157 mAhg-1, 154 mAhg-1, respectively. Moreover, it was remarkable to observe that the increasing/decreasing Co constituent substantially affects the performance and stability, but using the ternary combination in cathodes, a substantial reduction of Jahn-Teller distortion and increased biphasic characteristics were observed. The as-synthesized samples were characterized by FE-SEM, XRD, charge-discharge curve, EIS and cyclic voltammograms.

Xin Chen ◽  
Baohua Wang ◽  
Tongxin Ge ◽  
Haoming Wei ◽  
Bingqiang Cao

Abstract The effect of epitaxial stress on Jahn-Teller distortion in epitaxial LaMnO3 (LMO) films has been investigated. Both 2θ-ω scans and reciprocal space maps indicate that LMO samples are subjected to compressive stress. Obvious Laue oscillations can be detected in 2θ-ω scans, indicating the high quality of samples. Reciprocal space maps of symmetry peak (001) and asymmetry peak (-103) imply different epitaxial stress for LMO films deposited on different substrates. Raman spectra measurements reveal that the degree of Jahn-Teller distortion can be well tuned via the epitaxial stress which may further influence on the electron localization in the films. This study might benefit to understanding the correlation between crystalline structure and electrical transport properties of LMO films and related LMO-based superlattices.

M. Alam Khan

Herein, we report precise variation of Fe and Mn constituent in the sodium magnate layered cathodes with the compositions of Na0.8Fe0.4Mn0.5O2, Na0.8Fe0.5Mn0.4O2, Na0.8Fe0.6Mn0.3O2, Na0.8Fe0.6Mn0.4O2, Na0.8Fe0.7Mn0.4O2, Na0.9Fe0.6Mn0.3O2 in order to attain a high performing cathode. Based on this transition metal stoichiometry, an interesting sodium magnate combination of Na0.8Fe0.6Mn0.3O2, with O3-type crystal phase, possess R3m space group along with the superior electrochemical behavior is obtained. On charge-discharge capacities in the range of 2.0-3.8 V at 0.1 C, it shows the comparatively higher performance of the first and the second charge capacity of 115 and 180 mAhg-1 and discharge capacity of 184 and 181 mAhg-1, respectively. The best sample was then compared with the closely related Na0.8Fe0.6Mn0.4O2, Na0.9Fe0.6Mn0.3O2 combination in terms of valence ratio and influence of excess sodium for the structure robustness, stability along with purity. The best sample with the composition Na0.8Fe0.6Mn0.3O2 does not show detectable impure phase while Na0.8Fe0.6Mn0.4O2 and Na0.9Fe0.6Mn0.3O2 shows a tendency of P-type (Cmca space group) behavior with 30.8% and 32.8%, respectively. The enhancement of iron constituent increases not only the performances but also the stabilization of sodium vacancy ordering and substitution of Mn with a substantial reduction of Jahn-Teller distortion, mounting biphasic characteristics and high peak intensity of 41.5 °.

Fabien Pascale ◽  
Philippe D’Arco ◽  
Valentina Lacivita ◽  
Roberto Dovesi

Abstract The ferromagnetic and antiferromagnetic wavefunctions of four KMF3 (M= Mn, Fe, Co and Ni) perovskites have been obtained quantum-mechanically with the CRYSTAL code, by using the Hartree-Fock (HF) Hamiltonian and three flavours of DFT (PBE, B3LYP and PBE0) and an all-electron Gaussian type basis set. In the Fe and Co cases, with d6and d7occupation, the Jahn-Teller distortion of the cubic cell is as large as 0.12 Å. Various features of the superexchange interaction energies (SIE), namely additivity, dependence on the M-M distance, on the MFM̂ angle, and on the adopted functional, are explored. The contribution to SIE by the Coulomb, exchange and kinetic energy terms is analyzed. It is shown that, when using density functionals, SIE clearly correlates with the amount of exact (Hartree-Fock) exchange in the functional. The effect of SIE on the equilibrium geometry and volume of the unit cell is discussed, and it is shown that the key quantity is the spin polarization of the (closed shell) F ions along the M-F-M path. The effect of this magnetic pressure is evaluated quantitatively for the first time.

K. T. Ishola ◽  
O. T. Olanipekun ◽  
O. T. Bolarinwa ◽  
R. D. Oladeji ◽  
A. Abubakar

An understanding of the principles of complex equilibria and species distribution in different solutions is important in expounding and correlating the interaction of different ligands with different metal ions in complex formation. Therefore, acid-base equilibria involved in the formation of binary and ternary complexes of Co (II), Cu (II) and Pb (II) with methionine (Met) and uracil (Urc) have been determined by potentiometric titration technique. The stability constants of the complexes were evaluated at 35 ± 0.1°C and 0.02 M ionic strength (kept constant with NaNO3) in aqueous and organic-aqueous media. The species distribution in solutions as a function of pH was determined using the Hyss program. The stability of the ternary complexes relative to the corresponding binary complexes of the secondary ligand is measured in terms ΔlogK and % RS values. The ternary complexes are observed to be more stable than binary complexes in the media except for [CuMetUrc] ternary complex in organic-aqueous medium where the ternary complex is less stable than the binary complex of the uracil. The overall stability of the ternary complexes was higher in organic-aqueous system than aqueous system. The stability of the complexes was found to be correlated with the covalent index of the metal ions and Jahn Teller distortion. pH-studies of these systems revealed an increase in the concentrations of the ternary complexes with increase in pH. The formation of binary complexes was shown to be favoured in physiological pH range (3-7) while that of the ternary complexes is observed to be favoured in the pH range 5-10.

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