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Crystal structure and nuclear density distribution of LiCo$$_{1/3}$$Ni$$_{1/3}$$Mn$$_{1/3}$$O$$_{2}$$ analyzed by Rietveld/maximum entropy method

Igawa, Naoki   ; Taguchi, Tomitsugu; Fukazawa, Hiroshi; Yamauchi, Hiroki   ; Utsumi, Wataru

The neutron powder diffraction measurement of LiCo$$_{1/3}$$Ni$$_{1/3}$$Mn$$_{1/3}$$O$$_{2}$$ was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO$$_{2}$$: a ${it R}$-3${it m}$ space group, with Li and O mainly occupying the 3${it a}$ and 6${it c}$ sites, and Co, Ni and Mn randomly occupying the 3${it b}$ site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3${it a}$ and 3${it b}$) to occupy 3${it b}$ and 3${it a}$, respectively. Based on maximum entropy method analyses, we surmise that Li atoms moved on the (001), (003) and (00-3) planes and diffused through the 3${it a}$-9${it e}$-3${it a}$ sites on those planes.

Language

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English

Journal

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Journal of the American Ceramic Society

Volume

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93

Number

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8

Pages

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p.2144 - 2146

Publication Year/Month

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2010/08

Meeting title

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Held date

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Location (city)

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Location (country)

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1111/j.1551-2916.2010.03688.x

DOI for research data

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Keywords

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no keyword

Research Facility

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JRR-3M(研究炉3)  

Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

InCites™

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Percentile:66.1

Category:Materials Science, Ceramics

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