Structural Evolution and Optical Properties of Hydroxyfluorooxoborates MM′2n-1[B3O3F4(OH)]n (M = K, Cs, and Rb; M′ = K, NH4, and Cs; n = 1, 2, and 3)

IF 7.2 2区材料科学 Q2 CHEMISTRY, PHYSICAL Chemistry of Materials Pub Date : 2024-11-24 DOI:10.1021/acs.chemmater.4c02853

Huan Pei, Luyong Zhang, Huanhuan Cheng, Shibin Wang, Zhihua Yang, Fangfang Zhang, Shilie Pan

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Abstract

Four hydroxyfluorooxoborates, α-K₂[B₃O₃F₄(OH)] (I), β-K₂[B₃O₃F₄(OH)] (II), Cs(NH₄)₃[B₃O₃F₄(OH)]₂ (III), and RbCs₅[B₃O₃F₄(OH)]₃ (IV), with identical fundamental building block (FBB) [B₃O₃F₄(OH)]^2–, were obtained successfully and characterized comprehensively. A phase transition between I and II was detected, which led to a space group evolution from centrosymmetric to noncentrosymmetric. The F^– and OH^– substitution effect was studied based on II and its hydroxyborate derivative K₂[B₃O₃(OH)₅], which reveals the corresponding changes in the band gap and the nonlinear optical properties. In addition, the cationic-size effect on the arrangement of the [B₃O₃F₄(OH)]^2– FBBs and the birefringent properties were discussed for the title compounds. This study contributes to the advancement of structural chemistry and sheds some light on the structure–property relationship studies of hydroxyfluorooxoborates.

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羟基氟氧硼烷 MM′2n-1[B3O3F4(OH)]n（M = K、Cs 和 Rb；M′ = K、NH4 和 Cs；n = 1、2 和 3）的结构演变和光学特性

成功获得并全面表征了四种羟基氟氧硼烷，α-K2[B3O3F4(OH)]（I）、β-K2[B3O3F4(OH)]（II）、Cs(NH4)3[B3O3F4(OH)]2（III）和 RbCs5[B3O3F4(OH)]3（IV），它们具有相同的基本结构单元（FBB）[B3O3F4(OH)]2-。在 I 和 II 之间发现了相变，导致空间群从中心对称演变为非中心对称。基于 II 及其羟基硼酸盐衍生物 K2[B3O3(OH)5]，研究了 F- 和 OH- 取代效应，揭示了带隙和非线性光学性质的相应变化。此外，还讨论了阳离子大小对 [B3O3F4(OH)]2- FBBs 排列的影响以及标题化合物的双折射特性。这项研究有助于推动结构化学的发展，并为羟基氟氧硼烷的结构-性质关系研究提供了一些启示。

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来源期刊

Chemistry of Materials 工程技术-材料科学：综合

CiteScore

14.10

自引率

5.80%

发文量

929

审稿时长

1.5 months

期刊介绍： The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.