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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
Author(s) -
Igawa Naoki,
Taguchi Tomitsugu,
Fukazawa Hiroshi,
Yamauchi Hiroki,
Utsumi Wataru
Publication year - 2010
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2010.03688.x
Subject(s) - rietveld refinement , crystal structure , crystallography , maximum entropy method , neutron diffraction , materials science , reverse monte carlo , chemistry , physics , computational physics
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 (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO 2 : a R ‐3 m space group, with Li and O mainly occupying the 3 a and 6 c sites, and Co, Ni, and Mn randomly occupying the 3 b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3 a and 3 b ) to occupy 3 b and 3 a , respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00‐3) planes and diffused through the 3 a –9 e –3 a sites on these planes.