KCoO2型分层化物Ca1-EuTiN2:结构稳定性,电性能和Eu协调化学
Junwei Liu1, Bowen Zhang1, Shenglin Lu1
1MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Guangxi Key Laboratory of Optical and Electronic Materials and Devices, College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, P. R. China. mingxing@glut.edu.cn.
Dalton transactions (Cambridge, England : 2003)
|October 25, 2023
概括
在酸化 (CaTiN2) 中取代欧 (Eu) 导致有限的固体溶液,影响了晶体结构和介电性质. 理论计算显示了EuTiN2的存在.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 无机化学 无机化学
背景情况:
- 在CaTiN2中,KCoO2类型的层状结构呈现为正方形.
- 对Ca1-xAxN2 (A = Sr, Eu) 的固体溶液进行了结构和电子性质的研究.
研究的目的:
- 为了合成和描述Ca1-xEuxTiN2固体溶液.
- 了解Eu替代的CaTiN2.2的结构稳定性和特性.
- 为了比较Eu2+和Sr2+在CaTiN2.2中的替代行为.
主要方法:
- 在固态中合成Ca1-xEuxTiN2.2.
- 用于结构分析的X射线衍射 (XRD).
- 稳定性和电子结构的第一原则理论计算 (DFT).
主要成果:
- 一个有限的Ca1-xEuxTiN2固体溶液形成到x = 0.35,保留了与增强四边形的正方体对称性.
- 由于结构扭曲的减少,eu替换降低了介电电容量.
- 理论计算表明EuTiN2的高形成能量,使其无法获得.
- 实验和计算的格子参数有利于假设的EuTiN2.2的正方形阶段.
结论:
- 在CaTiN2中Eu2+的替代导致固体溶解度有限,结构和介电性质发生变化.
- 由于 EuTiN2 的难以接近,这归因于高的形成能量.
- 与Eu2+-N协调不同于Eu2+-O,影响了与酸盐相比的结构变化.
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