Journal Article

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Structural Factors That Enhance Lithium Mobility in Fast-Ion Li 1+ x Ti 2– x Al x (PO 4 ) 3 (0 ≤ x ≤ 0.4) Conductors Investigated by Neutron Diffraction in the Temperature Range 100–500 K

Arbi, K. ; Hoelzel, M. ; Kuhn, A. ; García-Alvarado, F. ; Sanz, J.

2013-00-
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/ic400577v

Abstract: Structural features responsible for lithium conductivity in Li(1+x)Ti(2-x)Al(x)(PO4)3 (x = 0, 0.2, and 0.4) samples have been investigated by Rietveld analysis of high-resolution neutron diffraction (ND) patterns. From structural analysis, variation of the Li site occupancies and atomic thermal factors have been deduced as a function of aluminum doping in the temperature range 100-500 K. Fourier map differences deduced from ND patterns revealed that Li ions occupy M1 sites and, to a lower extent, M3 sites, disposed around ternary axes. The occupation of M1 sites by Li ions is responsible for the preferential expansion of the rhombohedral R3c unit cell along the c axis with temperature. The occupation of less symmetric M3 sites decreases electrostatic repulsions among Li cations, favoring ion conductivity in Li(1+x)Ti(2-x)Al(x)(PO4)3 compounds. The variations detected on long-range lithium motions have been related to variations of the oxygen thermal factors with temperature. The information deduced by ND explains two lithium motion regimes deduced previously by (7)Li NMR and impedance spectroscopy.

Keyword(s): Aluminum: chemistry (MeSH) ; Ions: chemistry (MeSH) ; Lithium: chemistry (MeSH) ; Molecular Structure (MeSH) ; Neutron Diffraction (MeSH) ; Phosphates: chemistry (MeSH) ; Temperature (MeSH) ; Titanium: chemistry (MeSH) ; Energy (1st) ; Key Technologies (1st) ; Materials Science (2nd) ; Ions ; Phosphates ; Lithium ; Aluminum ; Titanium

Note: Record converted 2014-10-14 05:10:08

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Contributing Institute(s):

1. SPODI

Research Program(s):

1. NMI3 - Integrated Infrastructure Initiative for Neutron Scattering and Muon Spectroscopy (283883) (283883)

Experiment(s):

1. SPODI: High resolution powder diffractometer (SR8a)

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