Structure solution of the new titanate Li4Ti8Ni3O21 using precession electron diffraction

Mauro Gemmi (1) , Holger Klein (2) , Amélie Rageau , Pierre Strobel (2) , Frédéric Le Cras (3)

1 Dipartimento di Scienze della Terra "Ardito Desio"
2 NEEL - MRS - Matériaux, Rayonnements, Structure
3 LITEN - Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux

A sample having stoichiometry Li[Ti1.5Ni0.5]O4 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 . 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 Li4Ti8Ni3O21, which is compatible with the microanalysis results.

Keywords: electron diffraction; Li-Ni-Ti oxides; precession technique

Domains: Material chemistry

Mauro Gemmi, Holger Klein, Amélie Rageau, Pierre Strobel, Frédéric Le Cras. Structure solution of the new titanate Li4Ti8Ni3O21 using precession electron diffraction. Acta Crystallographica Section B : Structural Science [1968-2013], 2010, 66 (1), pp.60-68. ⟨10.1107/S010876810904631X⟩. ⟨cea-00658839⟩