Understanding extended homometry based on complementary crystallographic orbit sets.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-03-01 Epub Date: 2024-02-08 DOI:10.1107/S205327332400007X

Zeyue Zhang, Yihan Shen, Junliang Sun

引用次数: 0

Abstract

Extended homometry is a phenomenon in which distinct structures have the same X-ray diffraction (XRD) intensities, which may lead to incorrect results of structural analysis based on XRD methods. It is proposed and proved herein that half of a crystallographic orbit has the same powder X-ray diffraction intensity as its complementary set; three more theorems are deduced. These results are conducive to understanding the formation of extended homometric structures. Also analyzed are some reported or potential homometric or weakly homometric structures in the Inorganic Crystal Structure Database to confirm the theorems. This work presents a quick approach to analyze and construct extended homometric structures based on crystallographic orbits.

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了解基于互补晶体学轨道集的扩展均方术。

扩展同位现象是指不同的结构具有相同的 X 射线衍射（XRD）强度，这可能导致基于 XRD 方法的结构分析结果不正确。本文提出并证明了晶体学轨道的一半与其互补集具有相同的粉末 X 射线衍射强度；还推导出另外三个定理。这些结果有助于理解扩展同源结构的形成。此外，还分析了无机晶体结构数据库中一些已报道或潜在的同源或弱同源结构，以证实这些定理。这项工作提出了一种基于晶体学轨道分析和构建扩展同源结构的快速方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.