Please use this identifier to cite or link to this item:
http://dx.doi.org/10.14279/depositonce-5483
For citation please use:
For citation please use:
Main Title: | The high-temperature transformation from 1T-to 3R-LixTiS2 (x=0.7, 0.9) as observed in situ with neutron powder diffraction |
Author(s): | Wiedemann, Dennis Nakhal, Suliman Senyshyn, Anatoliy Bredow, Thomas Lerch, Martin |
Type: | Article |
Language Code: | en |
Abstract: | Layered titanium disulfide is used as lithium-ion intercalating electrode material in batteries. The room-temperature stable trigonal IT polymorphs of the intercalates LixTiS2(x <= 1) are widely-investigated. However, the rombohedral 3R polymorphs, being stable at higher temperatures for large x, are less well known. In this study, we report on the synthesis of phase-pure 1T-LixTiS2(x = 0.7, 0.9) and its transformation to the 3R phase between 673 and 873 K as monitored using high-temperature neutron powder diffractometry. For the 3R polymorph, full Rietveld refinements show lithium ions to be statistically distributed over octahedral voids at the fractional coordinates 0, 0, 1/2, exclusively. The comparison of Madelung energies with results of periodic quantum-chemical calculations reveals that the evolution of lattice parameters and the room-temperature stability of the IT phase are not governed by electrostatics, but by correlation and polarization. The insights gained do not only elucidate the structure of 3R-LixTiS2, but also help to understand and control polymorphism in layered transition-metal sulfides. |
URI: | http://depositonce.tu-berlin.de/handle/11303/5890 http://dx.doi.org/10.14279/depositonce-5483 |
Issue Date: | 2015 |
Date Available: | 13-Sep-2016 |
DDC Class: | 540 Chemie und zugeordnete Wissenschaften |
Subject(s): | lithium-ion conductors lithium transition-metal sulfides layered structures phase transformation thermal expansion |
Sponsor/Funder: | DFG, FOR 1277, Mobilität von Lithiumionen in Festkörpern (molife) |
License: | http://rightsstatements.org/vocab/InC/1.0/ |
Journal Title: | Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics |
Publisher: | De Gruyter |
Publisher Place: | Berlin |
Volume: | 229 |
Issue: | 9 |
Publisher DOI: | 10.1515/zpch-2014-0659 |
Page Start: | 1275 |
Page End: | 1288 |
EISSN: | 2196-7156 |
ISSN: | 0942-9352 |
Appears in Collections: | FG Anorganische Chemie - Festkörper- und Materialchemie » Publications |
Files in This Item:
Items in DepositOnce are protected by copyright, with all rights reserved, unless otherwise indicated.