A Kröger-Vink compatible notation for defects in inherently defective sublattices

Abstract

Traditional Kroger-Vink (K-V) notation defines sites in ionic crystals as interstitial or belonging to host ions. It enables description and calculations of combinations of native and foreign defects, including dopants and substituents. However, some materials exhibit inherently disordered partial occupancy of ions and vacancies, or partial occupancy of two types of ions. For instance, the high temperature disordered phases of Bi2O3, Ba2In2O6, La2Mo2O 9, mayenite Ca12Al14O33, AgI, and CsHSO4 are all good ionic conductors and thus obviously contain charged point defects. But traditional K-V notation cannot account for a charge compensating defect in each case, without resorting to terms like "100% substitution" or "Frenkel disorder" -the former arbitrary and awkward and the latter inappropriate. Instead, a K-V compatible nomenclature in which the partially occupied site is defined as the perfect site, has been proposed. I here introduce it thoroughly and provide a number of examples.