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具有离子协调逆转的LaHO高压多态
Thibault Broux1, Hiroki Ubukata1, Chris J Pickard2,3
1Graduate School of Engineering , Kyoto University , Kyoto 615-8510 , Japan.
Journal of the American Chemical Society
|May 18, 2019
概括
研究人员发现了氧化 (LaHO) 的新高压形式. 这些在压力下稳定的新型结构显示出化物和氧化物离子的独特协调变化,从而推动了混合离子材料的研究.
科学领域:
- 固态化学
- 材料科学
- 高压物理
背景情况:
- 兰氧化 (LaHO) 是一种混合离子材料,具有潜在的新特性.
- 了解极端条件下的结构行为对于材料的发现至关重要.
研究的目的:
- 预测和稳定氧化的新型高压多态.
- 研究压力下的离子的结构变化和协调变化.
主要方法:
- 高压合成和稳定实验.
- 进行结构确认和分析的初始计算.
- 用X射线衍射或类似的技术进行结构确定 (隐含).
主要成果:
- 成功预测和稳定了两种新的高压LaHO多态.
- 在3GPa时,LaHO从化物结构转变为具有增加化物协调的PbCl2型结构.
- 在5GPa时,LaHO采用反Fe2P型结构,具有四面体和正方形金字塔形状之间的协调切换.
结论:
- 在压力下的LaHO中观察到的协调切换是由于化离子的高压缩性.
- 这一发现突显了化离子可压缩性在设计新型高压混合离子材料中的潜力.
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