A single-crystal study of the electrochemically Li-ion intercalated spinel-type Li4Ti5O12

被引:45
作者
Kataoka, Kunimitsu [1 ,2 ]
Takahashi, Yasuhiko [1 ]
Kijima, Norihito [1 ]
Hayakawa, Hiroshi [1 ]
Akimoto, Junji [1 ]
Ohshima, Ken-ichi [2 ]
机构
[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan
[2] Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058573, Japan
关键词
Li4Ti5O12; Single-crystal X-ray diffraction; Structure analysis; Li-ion intercalation; Electron density; INSERTION;
D O I
10.1016/j.ssi.2008.07.006
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
Single crystals of Li4 + xTi5O12 were prepared by means of electrochemical Li-ion intercalation technique using parent Li4Ti5O12 single crystals. The obtained Li4 + xTi5O12 (x = 1.35) crystallizes in the cubic spinel-related type structure, space group Fd3m, and lattice parameters of a = 8.346(2) angstrom and V = 581.3(5) angstrom(3) and Z = 8. The Li-ion intercalated sites were successfully determined to be both the 8a and 16c sites by using the difference Fourier synthesis map. The structure was determined by single-crystal X-ray structure analysis and refined to the conventional Value of R = 3.7% for 132 independent observed reflections. The chemical composition has been determined to be Li5,35Ti5O12 from the result of site-population refinements. In addition. theoretical electron density distributions and total energy were calculated for three postulated compounds of "Li4.5Ti4.5O12" and "Li4.5 + xTi4.5O12" with x = 1.5 and 3.0. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码:631 / 635
页数:5
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