Insights into the Defect Structure of NaBa12(BO3)7F4 (NBBF) Crystals Using Raman Spectroscopy: Numerical and Experimental Study

IF 3.2 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2025-05-15 DOI:10.1021/acs.cgd.5c0051210.1021/acs.cgd.5c00512

Tatyana B. Bekker*, Nursultan E. Sagatov*, Sergey V. Goryainov, Anastasiya O. Mikhno, Alexey V. Davydov, Alexander P. Yelisseyev, Alexander V. Romanenko and Sergey V. Rashchenko,

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Abstract

In spite of the fact that the NaBa₁₂(BO₃)₇F₄ (NBBF) crystals do not contain any chromophore ions and should be nominally colorless, their color changes from dark purple to light pink depending on the ratio of BaO, BaF₂, B₂O₃, and Na₂O compounds in the initial high-temperature solutions. The study of optical transparency, electronic properties, and Raman spectra with 532 and 325 nm excitation of differently colored NaBa₁₂(BO₃)₇F₄ (NBBF) crystals has been conducted. All Raman-active modes determined for the pristine NBBF structure by ab initio density functional calculations coincide perfectly well with the observed modes in the experimental spectra. However, apart from the modes typical of orthoborates, additional strong modes and their overtones appear in the resonant Raman spectra of intensively colored crystals. These modes are accounted for by the presence of an additional borate group in the channels of the structure.

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用拉曼光谱研究NaBa12(BO3)7F4 （NBBF）晶体的缺陷结构：数值和实验研究

尽管NaBa12(BO3)7F4 （NBBF）晶体不含任何发色团离子，名义上应该是无色的，但它们的颜色会根据BaO、BaF2、B2O3和Na2O化合物在初始高温溶液中的比例从深紫色变为浅粉红色。研究了不同颜色NaBa12(BO3)7F4 （NBBF）晶体在532和325 nm激发下的光学透明度、电子性质和拉曼光谱。通过从头算密度泛函计算得到的原始NBBF结构的拉曼活性模式与实验光谱中观测到的模式完全吻合。然而，除了邻硼酸盐的典型模式外，在浓色晶体的共振拉曼光谱中还出现了额外的强模式及其泛音。这些模式是由于在结构的通道中存在额外的硼酸盐基团。

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 Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.