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Main Title: Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway
Author(s): Wiedemann, Dennis
Indris, Sylvio
Meven, Martin
Pedersen, Björn
Boysen, Hans
Uecker, Reinhard
Heitjans, Paul
Lerch, Martin
Type: Article
Language Code: en
Abstract: gamma-Lithium aluminum oxide is a paradigmatic example of an ultraslow lithium ion conductor. This characteristic plays a crucial role in its proposed and actual applications. Herein, we report on the outcome of single-crystal neutron diffraction studies at ambient and high temperature. Careful evaluation confirms the commonly assumed room-temperature structure as derived by powder neutron diffraction in 1965. At 1043 K, a split of the lithium position hints at the onset of intrinsic diffusion. Analysis of the negative scattering-length density using the maximum-entropy method (MEM) indicates a preference for a strongly curved diffusion pathway traversing octahedral voids between adjacent lithium sites. These results help to understand ultraslow lithium diffusion in well-ordered ionic solids on the microscopic scale and, ultimately, to establish structure-property relationships.
Issue Date: 2016
Date Available: 13-Sep-2016
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Subject(s): anisotropic displacement parameters
diffusion pathways
high-temperature neutron diffraction
lithium aluminum oxide
maximum-entropy method
Sponsor/Funder: DFG, FOR 1277, Mobilität von Lithiumionen in Festkörpern (molife)
Journal Title: Zeitschrift für Kristallographie
Publisher: De Gruyter
Publisher Place: Berlin
Volume: 231
Issue: 3
Publisher DOI: 10.1515/zkri-2015-1896
Page Start: 189
Page End: 193
EISSN: 2196-7105
ISSN: 2194-4946
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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