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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
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.
Subject(s): lithium-ion conductors
lithium transition-metal sulfides
layered structures
phase transformation
thermal expansion
Issue Date: 2015
Date Available: 13-Sep-2016
Language Code: en
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: DFG, FOR 1277, Mobilität von Lithiumionen in Festkörpern (molife)
Journal Title: Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics
Publisher: De Gruyter
Volume: 229
Issue: 9
Publisher DOI: 10.1515/zpch-2014-0659
Page Start: 1275
Page End: 1288
EISSN: 2196-7156
ISSN: 0942-9352
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Chemie » FG Anorganische Chemie - Festkörper- und Materialchemie
Appears in Collections:Technische Universität Berlin » Publications

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