Intrinsic defects occur when a pure material crystal shows either vacancy or interstitialcy. When an ionic compound has vacancy, the imbalance in charge has to be compensated with another defect. When a vacancy is balanced with another vacancy it is called Schottky defect , when it is compensated by an interstitial defect, it is called Frenkel defect. When species are exchanged on the sites, the defect is called anti-site defect.

Knowing all of that, how do we predict the type of intrinsic defects in a given material such as $\ce{HgSe}$ or $\ce{Ba3N2}$ ?

  • $\begingroup$ first google landed me here,is it u? lfhck.com/questions/how-to-predict-the-type-of-intrinsic-defect $\endgroup$ – Supernova Mar 15 '17 at 15:42
  • $\begingroup$ I posted this question 2 years ago, that lfhck is a mirror of the original post. I am not sure whether direct googling would help. One needs to really know inorganic chemistry. $\endgroup$ – Kinformationist Mar 15 '17 at 16:40
  • $\begingroup$ seemingly why i kind of gave up, all i know is organic, sorry $\endgroup$ – Supernova Mar 15 '17 at 16:41
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    $\begingroup$ In general, there are not good heuristics to predict what defects in a crystal will have the lowest formation energies, much less diffusion energies. Even in the alkali halides there are anomalies in which defects predominate. $\endgroup$ – Jon Custer Mar 22 '17 at 18:40
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    $\begingroup$ Don't know about anti site defects but frenkel defects occur when there is significant covalency (like in Mercury selenide) but you get schottky defects with more ionic materials (like barium nitride) $\endgroup$ – RobChem Jul 5 '17 at 18:33