Ba3(C4H4O5)2(OH)2: A Novel Short-Wavelength Alkaline Earth Metal 2-Hydroxybutanedioate

IF 1.9 4区材料科学 Q3 Chemistry

Crystal Research and Technology Pub Date : 2025-09-12 DOI:10.1002/crat.70034

Yansheng Jiang, Wei Wei, Hangwei Jia, Muhammad Arif, Zhihua Yang, Xiuling Yan, Xueling Hou

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Abstract

With the continuous development of optical science and technology, there are higher requirements for the versatility and multi-application scenarios of optical devices. Organic–inorganic hybrid birefringent crystals have attracted much attention due to their high flexibility in molecular design and assembly. In this work, an alkaline earth metal 2-hydroxybutanedioate Ba₃(C₄H₄O₅)₂(OH)₂ crystallizing in the C2/c space group is synthesized by the hydrothermal method. Its unit cell parameters are a = 20.0584(7) Å, b = 7.4499(3) Å, c = 9.5087(3) Å, and β = 96.808(2) °. Ba₃(C₄H₄O₅)₂(OH)₂ polycrystalline powder is characterized in detail by Fourier transform infrared (FTIR) absorption spectroscopy, UV–vis–NIR diffuse reflectance spectroscopy, and simultaneous thermal analysis. In addition, theoretical analyses are carried out using first-principles calculations and Hirshfeld surface analysis. The theoretical birefringence of Ba₃(C₄H₄O₅)₂(OH)₂ is calculated to be 0.1 @546 nm. At the same time, UV–vis–NIR diffuse reflectance and band structure calculations show that Ba₃(C₄H₄O₅)₂(OH)₂ has an indirect bandgap of 5.11 eV with a UV cutoff edge of 203 nm. By leveraging the complementary attributes of organic and inorganic materials, Ba₃(C₄H₄O₅)₂(OH)₂ stands out as a promising UV birefringent candidate.

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Ba3(C4H4O5)2(OH)2：一种新型短波碱土金属2-羟基丁二酸盐

随着光学科学技术的不断发展，对光学器件的通用性和多应用场景提出了更高的要求。有机-无机杂化双折射晶体因其在分子设计和组装上的高灵活性而受到广泛关注。本文采用水热法制备了在C2/c空间基上结晶的碱土金属2-羟基丁二酸盐Ba3(C4H4O5)2(OH)2。其单位胞参数为a = 20.0584(7) Å， b = 7.4499(3) Å， c = 9.5087(3) Å， β = 96.808(2)°。采用傅里叶变换红外（FTIR）吸收光谱、紫外-可见-近红外漫反射光谱和同步热分析对Ba3(C4H4O5)2(OH)2多晶粉末进行了详细的表征。此外，利用第一性原理计算和Hirshfeld曲面分析进行了理论分析。计算出Ba3(C4H4O5)2(OH)2的理论双折射率为0.1 @546 nm。同时，对Ba3(C4H4O5)2(OH)2的UV - vis - nir漫反射和能带结构计算表明，Ba3(C4H4O5)2(OH)2的间接带隙为5.11 eV，紫外截止边为203 nm。利用有机材料和无机材料的互补特性，Ba3(C4H4O5)2(OH)2是一种很有前途的紫外双折射材料。

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

Crystal Research and Technology CRYSTALLOGRAPHY-

CiteScore

2.50

自引率

6.70%

发文量

121

审稿时长

1.9 months

期刊介绍： The journal Crystal Research and Technology is a pure online Journal (since 2012). Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of -crystal growth techniques and phenomena (including bulk growth, thin films) -modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals) -industrial crystallisation -application of crystals in materials science, electronics, data storage, and optics -experimental, simulation and theoretical studies of the structural properties of crystals -crystallographic computing