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fluorite-type solid solutions in the system y-ta-strongostrong-n a.pdf

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fluorite-type solid solutions in the system y-ta-strongostrong-n a

Fluorite-Type Solid Solutions in the System Y-Ta-O-N: A Nitrogen-Rich Analogue to Yttria-Stabilized Zirconia (YSZ) a b b a H. Schilling , H. Wolff , R. Dronskowski , and M. Lerch a Institut f¨ur Chemie, TU Berlin, Straße des 17. Juni 135, D-10623 Berlin b Institut f¨ur Anorganische Chemie, RWTH Aachen, Landoldtweg 1, D-52056 Aachen Reprint requests to Prof. Dr. M. Lerch. E-mail: Lerch@chem.tu-berlin.de Z. Naturforsch. 61b, 660 – 664 (2006); received November 11, 2005 Dedicated to Professor Wolfgang Jeitschko on the occasion of his 70th birthday Fluorite-type phases in the system Y-Ta-O-N have been prepared by ammonolysis of Y-Ta-O precursors. X-ray powder patterns show unusual asymmetrical reﬂection proﬁles explained by DFT and MD methods. The anion vacancy concentration of some of these oxynitrides is similar to that of yttria-doped zirconia, commercially used as solid electrolyte in fuel cells. Hence, these compounds are interesting candidates for mixed oxygen-nitrogen superion conductors. Key words: Tantalum Oxynitride, Fluorite-Type Structure, Synthesis, Computational Chemistry Introduction Oxygen superionic conductors based on yttria- stabilized zirconia (YSZ) have become important ma- terials for applications as electrolytes in solid oxide fuel cells (SOFC) and oxygen sensors [1]. Undoped ZrO2 (baddeleyite) has a monoclinic structure closely related to the ﬂuorite-type with cations coordinated by seven anions. It undergoes phase transitions to a tetrag- onally distorted ﬂuorite-type structure (T 1170 ◦C) and, at higher temperatures, to the aristotype cubic ﬂu- orite structure (T 2370 ◦C). Tetragonal and cubic phases can be stabilized to exist at r. t. by doping with Fig.