Home > Publications database > Coordination of the Mn$^{4+}$-Center in Layered Li[Co$_{0.98}$Mn$_{0.02}$]O$_{2}$ Cathode Materials for Lithium-Ion Batteries > print |
001 | 829066 | ||
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024 | 7 | _ | |a 10.1515/zpch-2016-0909 |2 doi |
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024 | 7 | _ | |a 2196-7156 |2 ISSN |
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100 | 1 | _ | |a Jakes, Peter |0 P:(DE-Juel1)156296 |b 0 |e Corresponding author |
245 | _ | _ | |a Coordination of the Mn$^{4+}$-Center in Layered Li[Co$_{0.98}$Mn$_{0.02}$]O$_{2}$ Cathode Materials for Lithium-Ion Batteries |
260 | _ | _ | |a Berlin |c 2017 |b De Gruyter |
336 | 7 | _ | |a article |2 DRIVER |
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336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1491803667_30236 |2 PUB:(DE-HGF) |
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520 | _ | _ | |a The local coordination of the manganese in Li[Co0.98Mn0.02]O2 cathode materials for lithium-ion batteries has been investigated by means of a joint XRD and multi-frequency electron paramagnetic resonance (EPR) characterization approach. EPR showed the manganese being in a tetravalent high-spin Mn4+-oxidation state with S=32. The set of spin-Hamiltonian parameters obtained from the multi-frequency EPR analysis with Larmor frequencies ranging between 9.4 and 406 GHz is transformed into structural information by means of the recently introduced Monte-Carlo Newman-superposition modeling. Based on this analysis, the Mn4+ are shown being incorporated for the Co3+-sites, i.e. acting as donor-type functional centers Mn∙Co. In that respect, for Mn4+ the negative sign of the axial second-order fine-structure interaction parameter B02 is indicative of an elongated oxygen octahedron in its first coordination sphere, whereas B02>0 rather points to a compressed octahedron coordinated about the Mn4+-centers. Furthermore, the results obtained here suggest that the oxygen octahedron about the Mn4+-ion is slightly distorted as compared to the CoO6 octahedron. Concerning the coordination to next-nearest neighbor ions, part of the manganese resides in manganese-rich domains, whereas the for the remaining centers the Co3+-site is randomly occupied with Co/Mn according to the effective stoichiometry of the compound. Finally, a structural stability range emerges from the Newman-modeling that supports the discussed ability of manganese to act as an structure-stabilizing element in layered oxides. |
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700 | 1 | _ | |a Tol, Johan van |0 P:(DE-HGF)0 |b 3 |
700 | 1 | _ | |a Mikhailova, Daria |0 P:(DE-HGF)0 |b 4 |
700 | 1 | _ | |a Ehrenberg, Helmut |0 P:(DE-HGF)0 |b 5 |
700 | 1 | _ | |a Eichel, Rüdiger-A. |0 P:(DE-Juel1)156123 |b 6 |
773 | _ | _ | |a 10.1515/zpch-2016-0909 |g Vol. 231, no. 4 |0 PERI:(DE-600)2020854-6 |n 4 |p 905-922 |t Zeitschrift für physikalische Chemie |v 231 |y 2017 |x 2196-7156 |
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