Nd2CuO[Formula: see text] is known to possess either oxygen vacancies or interstitial oxygen defects, depending on the synthesis route, as well as may exhibit the A-site deficiency. In this work, insight into physicochemical properties of Nd2CuO[Formula: see text] and Nd[Formula: see text]CuO[Formula: see text] layered oxides is given, focusing on the crystal structure, electrical conductivity, and oxygen permeation, as well as on numerical density functional theory (DFT) simulations concerning ionic defects formation and their possible movement in the crystal structure. The results indicate that in oxidizing conditions at low temperatures, interstitial oxygen defects are stable, but with the increase of temperature, the release of oxygen is observed, leading to formation of the oxygen vacancies. Both materials are stable at elevated temperatures in air and Ar. Larger oxygen nonstoichiometry and improved electrical conductivity at high temperatures for Nd[Formula: see text]CuO[Formula: see text] compound are accompanied by the recorded oxygen flux of ca. 0.2[Formula: see text]mL[Formula: see text]cm[Formula: see text][Formula: see text]min[Formula: see text] at 880∘C for 0.8[Formula: see text]mm thick ceramic membrane.

中文翻译：

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Nd2CuO4±δ和A位阳离子缺陷型Nd1.9CuO4±δ层状氧化物的理化性质研究

钕2CuO[分子式：见正文] 已知具有氧空位或间隙氧缺陷，这取决于合成路线，并且可能表现出 A 位缺陷。在这项工作中，深入了解 Nd 的物理化学性质2给出了CuO[分子式：见正文]和Nd[分子式：见正文]CuO[分子式：见正文]层状氧化​​物，重点介绍了晶体结构、电导率和氧渗透性，以及数值密度泛函理论（DFT） ) 模拟有关离子缺陷的形成及其在晶体结构中可能的运动。结果表明，在低温氧化条件下，间隙氧缺陷是稳定的，但随着温度的升高，观察到氧的释放，导致氧空位的形成。这两种材料在空气和 Ar 中的高温下都是稳定的。Nd[公式：见正文]CuO[公式：见正文]化合物在高温下具有更大的氧非化学计量和改进的电导率，并伴随着约记录的氧通量。0.2[公式：∘C为0.8[公式：见正文]mm厚的陶瓷膜。