Structure solution of the new titanate Li 4 Ti 8 Ni 3 O 21 using precession electron diffraction

A sample having stoichiometry Li[Ti 1.5 Ni 0.5 ]O 4 has been synthesized to obtain a spinel structure. The resulting crystalline powder revealed a multiphase nature with spinel as the minor phase. The main phase is a new trigonal phase having a = 5.05910 (1), c = 32.5371 (1) Å. The structure has bee...

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Bibliographic Details
Published in:Acta crystallographica. Section B, Structural science Structural science, 2010-02, Vol.66 (1), p.60-68
Main Authors: Gemmi, Mauro, Klein, Holger, Rageau, Amelie, Strobel, Pierre, Le Cras, Federic
Format: Article
Language:English
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Summary:A sample having stoichiometry Li[Ti 1.5 Ni 0.5 ]O 4 has been synthesized to obtain a spinel structure. The resulting crystalline powder revealed a multiphase nature with spinel as the minor phase. The main phase is a new trigonal phase having a = 5.05910 (1), c = 32.5371 (1) Å. The structure has been solved by direct methods working on a three-dimensional set of intensities obtained from a precession electron-diffraction experiment, and refined on synchrotron powder diffraction data in the space group P\bar 3c1. The model consists of hexagonal layers of edge-sharing octahedra occupied either by the heavy cations Ti and Ni, or preferentially by Li. On the basis of cation-site occupancies the stoichiometry becomes Li 4 Ti 8 Ni 3 O 21 , which is compatible with the microanalysis results.
ISSN:0108-7681
DOI:10.1107/S010876810904631X