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一种应用于CaMnO的用于结构精修的新电子衍射方法。

A new electron diffraction approach for structure refinement applied to CaMnO.

作者信息

Beanland R, Smith K, Vaněk P, Zhang H, Hubert A, Evans K, Römer R A, Kamba S

机构信息

Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.

Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Prague 8, Czech Republic.

出版信息

Acta Crystallogr A Found Adv. 2021 May 1;77(Pt 3):196-207. doi: 10.1107/S2053273321001546. Epub 2021 Mar 17.

DOI:10.1107/S2053273321001546
PMID:33944798
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8127389/
Abstract

The digital large-angle convergent-beam electron diffraction (D-LACBED) technique is applied to CaMnO for a range of temperatures. Bloch-wave simulations are used to examine the effects that changes in different parameters have on the intensity in D-LACBED patterns, and atomic coordinates, thermal atomic displacement parameters and apparent occupancy are refined to achieve a good fit between simulation and experiment. The sensitivity of the technique to subtle changes in structure is demonstrated. Refined structures are in good agreement with previous determinations of CaMnO and show the decay of anti-phase oxygen octahedral tilts perpendicular to the c axis of the A2am unit cell with increasing temperature, as well as the robustness of oxygen octahedral tilts about the c axis up to ∼400°C. The technique samples only the zero-order Laue zone and is therefore insensitive to atom displacements along the electron-beam direction. For this reason it is not possible to distinguish between in-phase and anti-phase oxygen octahedral tilting about the c axis using the [110] data collected in this study.

摘要

数字大角度会聚束电子衍射（D-LACBED）技术被应用于在一系列温度下的CaMnO。布洛赫波模拟用于研究不同参数的变化对D-LACBED图案强度的影响，并对原子坐标、热原子位移参数和表观占有率进行精修，以实现模拟与实验之间的良好拟合。展示了该技术对结构细微变化的敏感性。精修后的结构与之前对CaMnO的测定结果高度吻合，显示出随着温度升高，垂直于A2am晶胞c轴的反相氧八面体倾斜度衰减，以及在约400°C以下围绕c轴的氧八面体倾斜度的稳健性。该技术仅对零阶劳厄区进行采样，因此对沿电子束方向的原子位移不敏感。因此，使用本研究中收集的[110]数据无法区分围绕c轴的同相和反相氧八面体倾斜。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/f28e8407bbd7/a-77-00196-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/5aa2925a4bf2/a-77-00196-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/40a3d6060a02/a-77-00196-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/bfaf9d72f095/a-77-00196-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/2091fea3dfe7/a-77-00196-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/901a74b9f324/a-77-00196-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e0f92c147ebd/a-77-00196-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e4475a7a5888/a-77-00196-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e2be09953861/a-77-00196-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/f28e8407bbd7/a-77-00196-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/5aa2925a4bf2/a-77-00196-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/40a3d6060a02/a-77-00196-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/bfaf9d72f095/a-77-00196-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/2091fea3dfe7/a-77-00196-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/901a74b9f324/a-77-00196-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e0f92c147ebd/a-77-00196-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e4475a7a5888/a-77-00196-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/e2be09953861/a-77-00196-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e390/8127389/f28e8407bbd7/a-77-00196-fig9.jpg

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