{"title":"Understanding extended homometry based on complementary crystallographic orbit sets.","authors":"Zeyue Zhang, Yihan Shen, Junliang Sun","doi":"10.1107/S205327332400007X","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":106,"journal":{"name":"Acta Crystallographica Section A: Foundations and Advances","volume":" ","pages":"151-160"},"PeriodicalIF":1.9000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section A: Foundations and Advances","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1107/S205327332400007X","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/2/8 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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。
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
