Refinement of Unit Cell Parameters on Modern Single-Crystal Diffractometers. Study of the Anisotropy of the α-33S Single Crystal Thermal Expansion

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2024-09-27 DOI:10.1134/S1063774524601412

P. S. Serebrennikova, A. V. Panchenko, N. B. Egorov, S. A. Gromilov

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Abstract

A technique for refining unit cell parameters of crystals belonging to arbitrary systems on modern single-crystal diffractometers is described. The technique is based on the 2D-detector position calibration. The elementary orthorhombic unit cell parameters of the α-³³S single crystal have been refined. The anisotropy of change in the parameters in the range of 90–350 K has been analyzed. The relative increase in the parameter c is shown to be 6.4%. The obtained dependences are approximated by second–third degree polynomials. The absolute and relative increments in the unit cell volume were found to be 138.4 Å³ and 4.3%, respectively. The temperature dependences of the thermal-expansion tensor elements have been refined. The coefficients of thermal expansion of α-³³S at room temperature turned out to be α₁₁ = 15.35 × 10^–5, α₂₂ = 8.56 × 10^–5, and α₃₃ = 9.12 × 10^–5 K^–1.

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在现代单晶衍射仪上完善单晶单元参数。α-33S单晶热膨胀各向异性研究

本文介绍了一种在现代单晶衍射仪上完善任意体系晶体的单胞参数的技术。该技术基于二维探测器位置校准。对 α-33S 单晶的基本正方晶胞参数进行了改进。分析了 90-350 K 范围内参数变化的各向异性。参数 c 的相对增幅为 6.4%。所获得的依赖关系用二次三次多项式近似表示。单位晶胞体积的绝对和相对增量分别为 138.4 Å3 和 4.3%。细化了热膨胀张量元素的温度相关性。室温下 α-33S 的热膨胀系数分别为 α11 = 15.35 × 10-5、α22 = 8.56 × 10-5 和 α33 = 9.12 × 10-5 K-1。

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来源期刊

Crystallography Reports 化学-晶体学

CiteScore

1.10

自引率

28.60%

发文量

审稿时长

4-8 weeks

期刊介绍： Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.