Structure Determination and Compositional Modification of Body-Centered Tetragonal PX-Phase Lead Titanate

The fibrous PX-phase of lead titanate (PT), which can be synthesized by a hydrothermal method, has been studied to clarify its structural aspects on the atomic level. By combining synchrotron X-ray diffraction and electron microscope analysis with a first-principles calculation, a unique open-channel structure with a 5.529 angstrom diameter bore through the whole wire is determined. First-principle modeling reveals that the PX-phase structure has an indirect wide band gap and a higher formation enthalpy than the tetragonal perovskite phase. Both the frequency and symmetry of Raman-active lattice vibrational modes have been identified with polarized Raman spectra on individual monocrystalline PX-phase PT wires, showing a good match with the first-principles calculation. Furthermore, the doping of Zr in the PX-phase PT and the influence on the structure were investigated, showing a limit of 17% incorporation of Zr in the PX-phase PT.


Published in:
Chemistry of Materials, 23, 10, 2529-2535
Year:
2011
ISSN:
1520-5002
Keywords:
Laboratories:




 Record created 2011-08-11, last modified 2018-03-17


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