Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults

IF 5.2 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Applied Crystallography Pub Date : 2024-10-01 DOI:10.1107/S1600576724008203

A. S. Gorkusha, S. V. Cherepanova, S. V. Tsybulya

引用次数: 0

Abstract

A theoretical analysis of diffraction patterns was performed for two representatives of layered perovskite-type tetragonal phases of the Ruddlesden–Popper series (RP) with the general formula A_n+1B_nO_3n+1 (n = 1, 2), which contain RP faults (layer alternation defects) in a wide range of concentrations. The results of theoretical calculations can be used in the future for correct interpretation of X-ray powder diffraction experimental data and for quantitative estimation of the deviation from stoichiometry and structural perfection of this type of compound.

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带有 RP 断层的 Ruddlesden-Popper (RP) 四方结构的衍射图样模拟

对 Ruddlesden-Popper 系列 (RP) 层状透辉石型四方相的两种代表衍射图样进行了理论分析，其通式为 An+1BnO3n+1 (n = 1, 2)，在很大浓度范围内含有 RP 缺陷（层交替缺陷）。理论计算的结果今后可用于正确解释 X 射线粉末衍射实验数据，以及定量估计这类化合物的化学计量偏差和结构完美性。

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

Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.80

自引率

3.30%

发文量

178

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.