Structural determination of Li1-yNi0.5Mn0.5O2 (y=0.5) using a combination of Rietveld analysis and the maximum entropy method

被引：35

作者：

Kobayashi, H

Arachi, Y

Kageyama, H

Tatsumi, K

机构：

[1] Natl Inst Adv Ind Sci & Technol, Special Div Green Life Technol, Osaka 5638577, Japan

[2] Kansai Univ, Fac Engn, Unit Chem, Osaka 5648680, Japan

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2004年 / 14卷 / 01期

关键词：

D O I：

10.1039/b311827d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystal structures and electron density distributions of the layered oxide Li1-yNi0.5Mn0.5O2 (y=0.5) were studied using a combination of Rietveld analysis of high-resolution synchrotron powder X-ray diffraction data and the maximum entropy method (MEM). Structural analysis revealed that Li1-yNi0.5Mn0.5O2 (y=0.5) has the lattice parameters a=4.934 Angstrom, b=2.852 Angstrom, c=5.090 Angstrom, beta=108.8degrees and adopts the space group C2/m. The chemical formula can be expressed as [Ni-0.0815](2a){Li0.5Ni0.0115}(4i)-[Mn(0.5)Ni(0.407)square(0.093)](2d)O-2. The electron density map obtained using MEM clearly shows that most of the Li ions migrate from the octahedral 2a site to the tetrahedral 4i site during Li de-intercalation.

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页码：40 / 42

页数：3

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