Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD).

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-10-01 Epub Date: 2024-09-17 DOI:10.1107/S2052520624008229

Maxim Avdeev

引用次数: 0

Abstract

An exhaustive search for missing symmetry was performed for 223 076 entries in the ICSD (2023-2 release). Approximately 0.65% of them can be described with higher symmetry than reported. Out of the identified noncentrosymmetric entries, ∼74% can be described by centrosymmetric space groups; this has implications for compatible physical properties. It is proposed that the information on the correct space group is included in the ICSD.

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在无机晶体结构数据库（ICSD）中搜索缺失的对称性。

对国际化学统计数据库（2023-2 版）中的 223 076 个条目进行了详尽的缺失对称性搜索。其中约有 0.65%可以用比报告中更高的对称性来描述。在已确定的非中心对称条目中，有 74% 可以用中心对称空间群来描述；这对兼容的物理性质有影响。建议将有关正确空间群的信息纳入 ICSD。

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 B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.