重新审视Ba2NaNb5O15的结构和相变
Ola G Grendal1, Donald M Evans2, Solveig S Aamlid3
1European Synchrotron Radiation Facility (ESRF), 71 avenue des Martyrs, Grenoble, 38000, France.
概括
酸 (Ba$_{2}$NaNb$_{5}$O$_{15}$或BNN) 的晶体结构是通过先进的衍射和计算来澄清的. 在铁弹性过渡以下没有发现新的相变.
科学领域:
- 固态化学 固态化学
- 材料科学是一种材料科学.
- 晶体学 晶体学是指结晶学.
背景情况:
- 酸 (Ba$_{2}$NaNb$_{5}$O$_{15}$或BNN) 的晶体结构自最初提出以来一直受到争议.
- 了解BNN的结构对于其在非线性光学和铁电学中的应用至关重要.
研究的目的:
- 解决关于BNN的室温和低温结构的长期争论.
- 通过广泛的温度范围来研究BNN的相位过渡和结构动态.
主要方法:
- 使用高分辨率的X射线和中子粉衍射来收集结构数据.
- 从4K到918K进行了温度依赖的衍射实验.
- 密度函数理论 (DFT) 计算和对称模式分析被用来解释结构变化.
主要成果:
- 据证实,BNN的平均结构最能被Ama2空间组描述.
- 在已知的铁弹性过渡以下没有发现任何额外的结构相位过渡.
- 对称模式分析显示了显著的八面体倾斜和波纹,与自发应变有很强的相关性.
结论:
- 该研究提供了BNN的最终结构描述,解决了以前的模两可.
- 这些发现突显了八面体扭曲在BNN的铁弹性行为中的重要性.
- 提出了自发应变,八面体倾斜和低温微观结构之间的联系.
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