{"title":"Atomistic Simulation of Paratellurite α-TeO2 Crystal: I. Defects and Ionic Transport","authors":"A. K. Ivanov-Schitz","doi":"10.1134/S1063774524601849","DOIUrl":null,"url":null,"abstract":"<p>The structure and defects of α-TeO<sub>2</sub> paratellurite crystals have been studied using computer modeling. It has been shown that the preferred point defects in α-TeO<sub>2</sub> are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can either be isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the <i>c</i> axis. The origin of possible oxygen-ion transport in α-TeO<sub>2</sub> is discussed.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"69 6","pages":"897 - 904"},"PeriodicalIF":0.5000,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystallography Reports","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1134/S1063774524601849","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
Abstract
The structure and defects of α-TeO2 paratellurite crystals have been studied using computer modeling. It has been shown that the preferred point defects in α-TeO2 are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can either be isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the c axis. The origin of possible oxygen-ion transport in α-TeO2 is discussed.
期刊介绍：
Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.
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