Lattice constant prediction of defective rare earth titanate perovskites

Steven Letourneau, Zhen Zhen, Josh Owens, Kevin Tolman, Rick Ubic, Waltraud M. Kriven

Research output: Contribution to journalArticlepeer-review


Engineering defective structures in an attempt to modify properties is an established technique in materials chemistry, yet, no models exist which can predict the structure of perovskite compounds containing extrinsic point defects such as vacancies. An empirically derived predictive model, based solely on chemical composition and published ionic radii has been developed. Effective vacancy sizes were derived both empirically from an existing model for pseudocubic lattice-constants, as well as experimentally, from average bond lengths calculated from neutron diffraction data. Compounds of lanthanum-doped barium titanate and strontium-doped magnesium titanate were synthesized with vacancies engineered on the A and B sites. Effective vacancy sizes were then used in empirical models to predict changes in lattice constants. Experimentally refined bond lengths used in the derivation of an effective vacancy size seemed to overestimate the effect of the point defects. Conversely, using calculated vacancy sizes, derived from a previously reported predictive model, showed significant improvements in the prediction of the pseudocubic perovskite lattice.

Original languageEnglish (US)
Pages (from-to)99-107
Number of pages9
JournalJournal of Solid State Chemistry
StatePublished - Nov 2014


  • Defective
  • Microwave resonator
  • Neutron diffraction
  • Perovskite
  • Rare earth titanate
  • Transmission electron microscopy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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