The incommensurate composite Y_xOs₄B₄ (x = 1.161).

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-12-01 DOI:10.1107/S205252062400982X

Berthold Stöger, Oksana Sologub, Leonid Salamakha

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Abstract

Y_xOs₄B₄ (x = 1.161) crystallizes as a tetragonal incommensurate composite of columns of Y atoms extending along [001] in an Os₄B₄ framework. The structure was refined using the superspace approach. The basic structure of the Y subsystem can be idealized as having I4/mmm symmetry, with a crystallographically unique Y atom located on the 4/mmm position. The actual superspace symmetry is P4₂/nmc(00σ₃)s0s0. The Y atoms feature only subtle positional modulation in the [001] direction. The Os₄B₄ subsystem [P4₂/ncm(00σ₃)00ss superspace symmetry] is built of columns of edge-sharing Os₄ tetrahedra extending along [001] and B₂ dumbbells. The Os₄ tetrahedra feature pronounced positional modulation with a distinct variation of the Os-Os bond lengths. Modulation of the B₂ dumbbells is best described as a rotation about the [001] axis.

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不相容的复合材料 YxOs4B4 (x = 1.161)。

YxOs4B4（x = 1.161）在 Os4B4 框架中结晶为由沿 [001] 延伸的 Y 原子列组成的四方不对称复合体。该结构采用超空间方法进行了细化。Y 子系统的基本结构可理想化为具有 I4/mmm 对称性，晶体学上唯一的 Y 原子位于 4/mmm 位置。实际的超空间对称性为 P42/nmc(00σ3)s0s0。Y 原子在 [001] 方向上只有细微的位置调制。Os4B4 子系统[P42/ncm(00σ3)00ss 超空间对称性]由沿[001]和 B2 哑铃延伸的边缘共享 Os4 四面体列组成。Os4 四面体具有明显的位置调制特征，Os-Os 键长度变化明显。B2 哑铃的调制最好地描述为围绕 [001] 轴的旋转。

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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.