2212型阶梯状[Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16]化合物族的统一(3 + 1)维超空间描述。

IF 1.9 3区 化学 Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-06-28 DOI:10.1107/S0108768112018095
Luis Elcoro, Olivier Pérez, J M Perez-Mato, Václav Petříček
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引用次数: 4

摘要

(3 + 1)维超空间方法被用于描述和精炼一系列与层状高T(c)超导氧化物相关的剪切化合物。本文分析了2212阶梯状化合物[Bi(2)Sr(3)Fe(2)O(9)](m)[Bi(4)Sr(6)Fe(2)O(16)]族中两个相称的成员(m = 4,5),这些化合物以前是用单晶衍射数据研究的。确定了一个共同的平均单元,并提出了一个与成分相关的调制波矢量。该模型仅使用三个独立的原子域建立,一个用于金属原子,两个用于O原子。Sr、Bi和Fe这三种元素是用紧密连接的类核函数来描述的,它们沿着内部空间形成一个连续的原子域。两个氧畴用克雷内尔函数表示,位移调制函数用最近在JANA2006程序中实现的勒让德多项式建立。令人惊讶的是,改进的结果显示了分析的两种化合物的位移调制惊人的相似,这表明一个独特的模型可以用来描述2212阶梯系列的原子位移之间的相关性。最后的模型被用来预测家庭新成员的结构。
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Unified (3 + 1)-dimensional superspace description of the 2212-type stair-like [Bi2Sr3Fe2O9]m[Bi4Sr6Fe2O16] family of compounds.

The (3 + 1)-dimensional superspace approach is applied to describe and refine a series of sheared compounds related to layered high T(c) superconducting oxides. Two commensurate members (m = 4, 5) of the 2212 stair-like [Bi(2)Sr(3)Fe(2)O(9)](m)[Bi(4)Sr(6)Fe(2)O(16)] family of compounds, previously studied using single-crystal diffraction data, are analyzed. A common average unit cell has been identified and a composition-dependent modulation wavevector is proposed. The model is built using only three independent atomic domains, one for the metal atoms and two for the O atoms. The three Sr, Bi and Fe species are described using close-connected crenel-like functions forming a continuous atomic domain along the internal space. The two oxygen domains are represented by crenel functions and the displacive modulation functions are built up by Legendre polynomials recently implemented in the program JANA2006. Surprisingly, the results of the refinements show a striking similarity of the displacive modulations for the two compounds analyzed, indicating that a unique model can be used to describe the correlations between the atomic displacements of the 2212 stair-like series. This final model is then applied to predict the structure of new members of the family.

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来源期刊
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5.30%
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审稿时长
6-12 weeks
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.
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