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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 $\ce{Ba3N2}$ ?

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closed as too broad by Gaurang Tandon, Todd Minehardt, M.A.R. ಠ_ಠ, Jannis Andreska, Mithoron Mar 19 '18 at 16:15

Please edit the question to limit it to a specific problem with enough detail to identify an adequate answer. Avoid asking multiple distinct questions at once. See the How to Ask page for help clarifying this question. If this question can be reworded to fit the rules in the help center, please edit the question.

  • $\begingroup$ 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