Structure analysis of titanate nanorods by automated electron diffraction tomography

Acta Cryst. (2011). B67, 218–225 (doi.org/10.1107/S0108768111014534)

Projection of three-dimensional reconstructed reciprocal space from ADT data taken from two single nanorods. The reciprocal space is oriented along (100). Top left: strongly disordered rod, top right: almost ordered rod. Bottom: final model of sodium titanate NaTi₃O₆(OH)

• 2H₂O structure, obtained ab initio from the upper-right reconstruction.

A newly developed electron diffraction technique was used to solve ab initio an intermediate species in the synthesis of TiO₂ nanorods used for dye-sensitized solar cells. Automated diffraction tomography (ADT) allows scanning and 3D reconstruction of the reciprocal space from a single non-oriented nanocrystal. This new approach delivers intensity data sets with enhanced quantity and quality suitable for ab initio structure solution and in addition visualizes crystallographic specialties such as diffraction streaks caused by layer shifts. HRTEM analysis revealed more detailed understanding of the defects.