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http://dx.doi.org/10.4191/KCERS.2010.47.1.019

A Kr öger-Vink Compatible Notation for Defects in Inherently Defective Sublattices  

Norby, Truls (University of Oslo, Department of Chemistry)
Publication Information
Journal of the Korean Ceramic Society / v.47, no.1, 2010 , pp. 19-25 More about this Journal
Abstract
Traditional Kr$\ddot{o}$ger-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 $Bi_2O_3$, $Ba_2In_2O_5$, $La_2Mo_2O_9$, mayenite $Ca_{12}Al_{14}O_{33}$, AgI, and $CsHSO_4$ 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.
Keywords
Defects; Kr$\ddot{o}$ger-Vink notation; Disorder; Conductivity; Perovskite; $Ba_2In_2O_5$; $Sr_2Fe_2O_5$; $Sr_4(Sr_2Nb_2)O_{11}$; $Bi_2O_3$; $CsHSO_4$; AgI; $Ca_{12}Al_{14}O_{33}$;
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