AB-INITIO DETERMINATION OF CRYSTAL-STRUCTURES BY X-RAY-POWDER DIFFRACTION - STRUCTURE OF LI29ZR9NB3O40

P LIGHTFOOT, J B THOMSON, F J LITTLE, P G BRUCE

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6 Citations (Scopus)

Abstract

The structure of a new mixed metal oxide has been solved, ab initio, from X-ray powder diffraction data and refined by the Rietveld method. On the basis of the synthesis, structure refinement and microanalysis, the compound is assigned the composition Li29Zr9Nb3O40. It crystallises in the orthorhombic system, space group Immm, a = 9.1769(2) angstrom, b = 21.3113(5) angstrom, c = 4.1664(1) angstrom. The structure is based on a distorted cubic-close-packed oxide lattice with 5% of the oxygen sites vacant, in an ordered manner. All the metals are distributed amongst all the available octahedral sites, again with ordering of (Zr/Nb) and Li. Li atoms cluster around the oxygen vacancy, leading to 4-, 5- and 6-coordinated Li sites.

Original languageEnglish
Pages (from-to)167-169
Number of pages3
JournalJournal of Materials Chemistry
Volume4
Issue number2
Publication statusPublished - Feb 1994

Keywords

  • ENTROPY

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