Stability of inorganic ionic structures: the uniformity approach.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-11-01 Epub Date: 2024-10-14 DOI:10.1107/S2053273324009008

Alexander P Shevchenko, Vladislav A Blatov

引用次数: 0

Abstract

The crystal structure uniformity is numerically estimated as the standard deviation of the crystal space quantizer 〈G₃〉. This criterion has been applied to explore the uniformity of ionic sublattices in 21465 crystal structures of inorganic ionic compounds. In most cases, at least one kind of sublattice (whole ionic lattice, cationic or anionic sublattice) was found to be highly uniform with a small 〈G₃〉 value. Non-uniform structures appeared to be either erroneous or essentially non-ionic. As a result, a set of uniformity criteria is proposed for the estimation of the stability of ionic crystal structures.

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无机离子结构的稳定性：均匀性方法。

晶体结构均匀性是通过晶体空间量子〈G3〉的标准偏差来估算的。这一标准已被用于探索 21465 种无机离子化合物晶体结构中离子亚晶格的均匀性。在大多数情况下，至少有一种亚晶格（整个离子晶格、阳离子或阴离子亚晶格）是高度均匀的，且〈G3〉值较小。非均匀结构要么是错误的，要么基本上是非离子结构。因此，提出了一套用于估算离子晶体结构稳定性的均匀性标准。

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.