Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions

Published

August 14, 2007

Author(s)

Victor L. Krayzman, Igor Levin, Joseph C. Woicik

Abstract

Abstract. The effects of local B-cation distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the disordered CaTi1-xZrxO3 samples revealed a systematic variation of the pre-edge peak intensities with the x-values. Multiple scattering calculations using 75-atom clusters Ti(TiO6)6 n(ZrO6)nCa8O24 were conducted to interpret these differences. The calculations reproduced the experimental spectra and demonstrated that the differences in the pre-edge feature intensities are dominated by the probability of finding a Zr atom in the 1st B-cation coordination sphere around the absorbing Ti. The pre-edge structure appeared to be sensitive to even small changes in the value of this probability, so that the pre-edge intensities could be used effectively to compare the extent of local B-site order in perovskite solid solution samples having similar chemical composition but processed differently.

Proceedings Title

International Conference on X-ray Absorption Fine Structure (XAFS) | 13th | |

Volume

882

Conference Dates

July 9-14, 2006

Conference Location

Stanford, CA

Conference Title

13th International Conference on X-ray Absorption Fine Structure Proceedings XAF13

Pub Type

Conferences

Keywords

cation distribution, perovskite-like solid solutions, pre-edge structure

Citation

Krayzman, V. , Levin, I. and Woicik, J. (2007), Ti K-XANES Analysis of the Cation Distribution in the CaTi_1-xZr_xO₃ Solid Solutions, International Conference on X-ray Absorption Fine Structure (XAFS) | 13th | |, Stanford, CA (Accessed October 17, 2025)