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

来源：

SOLID STATE IONICS | 2009年 / 180卷 / 6-8期

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

页码：631 / 635

页数：5

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