Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method
The neutron powder diffraction measurement of LiCo1/3Ni1/3Mn1/3O2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structur...
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| Veröffentlicht in: | Journal of the American Ceramic Society 2010-08, Vol.93 (8), p.2144-2146 |
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| container_title | Journal of the American Ceramic Society |
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| creator | Igawa, Naoki Taguchi, Tomitsugu Fukazawa, Hiroshi Yamauchi, Hiroki Utsumi, Wataru |
| description | The neutron powder diffraction measurement of LiCo1/3Ni1/3Mn1/3O2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO2: a R‐3m space group, with Li and O mainly occupying the 3a and 6c sites, and Co, Ni, and Mn randomly occupying the 3b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3a and 3b) to occupy 3b and 3a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00‐3) planes and diffused through the 3a–9e–3a sites on these planes. |
| doi_str_mv | 10.1111/j.1551-2916.2010.03688.x |
| format | Article |
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Rietveld refinement showed that the structure was basically the same as LiCoO2: a R‐3m space group, with Li and O mainly occupying the 3a and 6c sites, and Co, Ni, and Mn randomly occupying the 3b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3a and 3b) to occupy 3b and 3a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00‐3) planes and diffused through the 3a–9e–3a sites on these planes.</description><identifier>ISSN: 0002-7820</identifier><identifier>EISSN: 1551-2916</identifier><identifier>DOI: 10.1111/j.1551-2916.2010.03688.x</identifier><language>eng</language><publisher>Malden, USA: Blackwell Publishing Inc</publisher><subject>Ceramics ; Crystal structure ; Density distribution ; Diffraction ; Diffusion ; Entropy ; Maximum entropy method ; Nickel ; Planes</subject><ispartof>Journal of the American Ceramic Society, 2010-08, Vol.93 (8), p.2144-2146</ispartof><rights>2010 The American Ceramic Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1111%2Fj.1551-2916.2010.03688.x$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1111%2Fj.1551-2916.2010.03688.x$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Igawa, Naoki</creatorcontrib><creatorcontrib>Taguchi, Tomitsugu</creatorcontrib><creatorcontrib>Fukazawa, Hiroshi</creatorcontrib><creatorcontrib>Yamauchi, Hiroki</creatorcontrib><creatorcontrib>Utsumi, Wataru</creatorcontrib><title>Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method</title><title>Journal of the American Ceramic Society</title><description>The neutron powder diffraction measurement of LiCo1/3Ni1/3Mn1/3O2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO2: a R‐3m space group, with Li and O mainly occupying the 3a and 6c sites, and Co, Ni, and Mn randomly occupying the 3b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3a and 3b) to occupy 3b and 3a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00‐3) planes and diffused through the 3a–9e–3a sites on these planes.</description><subject>Ceramics</subject><subject>Crystal structure</subject><subject>Density distribution</subject><subject>Diffraction</subject><subject>Diffusion</subject><subject>Entropy</subject><subject>Maximum entropy method</subject><subject>Nickel</subject><subject>Planes</subject><issn>0002-7820</issn><issn>1551-2916</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqFkU2P0zAQhi0EEqXwH3yDS1p_xz6hKlsKqO0iPgQ3y04c4ZImXduBhl-Pu0V7hJE1Y8-8ejXyAwDEaIFzLA8LzDkuiMJiQVDuIiqkXJwfgdnD4DGYIYRIUUqCnoJnMR7yEyvJZmCswhST6eCnFMY6jcFB0zdwP9adMwHeuD76NMEbH1Pwdkx-6OHQwq2vBryke5_Trs_plsBVb7rpt2ugneBH79JP1zXLnTn743iE6z6F4TTBnUvfh-Y5eNKaLroXf-scfHmz_ly9Lba3m3fValt4yqgsLC1bZl2pWoZtiY3jNauZ4IIIVwvO2lbY0iCDOKOMOGIpso20BCllWEM4nYOXV99TGO5GF5M--li7rjO9G8aoJVOsLGk-c_Dqn0osFKGK5Q_-v5RIKpSSimXp66v0l-_cpE_BH02YNEb6wk4f9AWRviDSF3b6np0-6_eran1_zw7F1SEDcOcHBxN-aJEX5_rrfqO_lRv-YY-U3tE_gH2ddQ</recordid><startdate>201008</startdate><enddate>201008</enddate><creator>Igawa, Naoki</creator><creator>Taguchi, Tomitsugu</creator><creator>Fukazawa, Hiroshi</creator><creator>Yamauchi, Hiroki</creator><creator>Utsumi, Wataru</creator><general>Blackwell Publishing Inc</general><scope>BSCLL</scope><scope>7QQ</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>201008</creationdate><title>Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method</title><author>Igawa, Naoki ; Taguchi, Tomitsugu ; Fukazawa, Hiroshi ; Yamauchi, Hiroki ; Utsumi, Wataru</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i3438-b37f4be79f41b71ae5c4c465626ec654ff6b7a0a054342e2b30bd8b2099a4d253</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Ceramics</topic><topic>Crystal structure</topic><topic>Density distribution</topic><topic>Diffraction</topic><topic>Diffusion</topic><topic>Entropy</topic><topic>Maximum entropy method</topic><topic>Nickel</topic><topic>Planes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Igawa, Naoki</creatorcontrib><creatorcontrib>Taguchi, Tomitsugu</creatorcontrib><creatorcontrib>Fukazawa, Hiroshi</creatorcontrib><creatorcontrib>Yamauchi, Hiroki</creatorcontrib><creatorcontrib>Utsumi, Wataru</creatorcontrib><collection>Istex</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of the American Ceramic Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Igawa, Naoki</au><au>Taguchi, Tomitsugu</au><au>Fukazawa, Hiroshi</au><au>Yamauchi, Hiroki</au><au>Utsumi, Wataru</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method</atitle><jtitle>Journal of the American Ceramic Society</jtitle><date>2010-08</date><risdate>2010</risdate><volume>93</volume><issue>8</issue><spage>2144</spage><epage>2146</epage><pages>2144-2146</pages><issn>0002-7820</issn><eissn>1551-2916</eissn><abstract>The neutron powder diffraction measurement of LiCo1/3Ni1/3Mn1/3O2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO2: a R‐3m space group, with Li and O mainly occupying the 3a and 6c sites, and Co, Ni, and Mn randomly occupying the 3b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3a and 3b) to occupy 3b and 3a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00‐3) planes and diffused through the 3a–9e–3a sites on these planes.</abstract><cop>Malden, USA</cop><pub>Blackwell Publishing Inc</pub><doi>10.1111/j.1551-2916.2010.03688.x</doi><tpages>3</tpages></addata></record> |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Ceramics Crystal structure Density distribution Diffraction Diffusion Entropy Maximum entropy method Nickel Planes |
| title | Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method |
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