Refinement of the lithium distribution in Li2Ti3O7 using high-resolution powder neutron diffraction

I. Abrahams, P. G. Bruce, W. I F David, A. R. West

Research output: Contribution to journalArticle

Abstract

The crystal structure of lithium titanate (Li2Ti3O7) has been refined from high-resolution time-of-flight powder neutron diffraction data using a modified Rietveld method; this has permitted a more precise determination of the lithium ion distribution than previous X-ray work. The structure is ramsdellite-like. Some of the lithium and all of the titanium atoms are disordered over the octahedral sites of the framework. The remaining lithiums partially occupy distorted tetrahedral sites in the open channels. The structure was solved in the orthorhombic space groupPnma, and has eight oxygen atoms per unit cell giving a unit cell formula Li2.29Ti3.43O8 withZ = 1 andDc = 3.64g cm-3. The refined cell parameters area = 9.5423(1), b = 2.9438(1), andc = 5.0136(1)ÅwithRwp = 8.06%, Rex = 6.40%, for 41 basic variables. © 1989 Academic Press, Inc. All rights reserved.

Original languageEnglish
Pages (from-to)170-177
Number of pages8
JournalJournal of Solid State Chemistry
Volume78
Issue number1
Publication statusPublished - Jan 1989

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