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Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-06-24 , DOI: 10.1021/acs.cgd.1c00317 Xiaoqing Jiang 1 , Hongping Wu 1 , Hongwei Yu 1 , Zhanggui Hu 1 , Jiyang Wang 1 , Yicheng Wu 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-06-24 , DOI: 10.1021/acs.cgd.1c00317 Xiaoqing Jiang 1 , Hongping Wu 1 , Hongwei Yu 1 , Zhanggui Hu 1 , Jiyang Wang 1 , Yicheng Wu 1
Affiliation
Iodates capable of exhibiting large second-harmonic-generation (SHG) response, wide transparent windows, and ease in crystal growth are an ideal materials class for the design of mid-infrared (IR) nonlinear optical (NLO) crystals. In previous research, we have presented a new strategy for effectively designing noncentrosymmetric iodates on the basis of the structure-directing properties of d0 transition-metal (TM) oxide fluoride anions. However, due to the d–d electronic transition of TM cations, the band gaps of these TM-containing iodates are relatively small. In this study, we substituted TM cations of β-Ba[VFO2(IO3)2] (BVIF) with In3+ cations and successfully synthesized the first F–-containing indium iodate, Ba[InF3(IO3)2]. It has a similar structure and exhibits an SHG response equivalent with that of BVIF. Remarkably, however, the band gap of Ba[InF3(IO3)2] is larger than that of BVIF. The analysis of the structure–property relationship indicates that the enlarged band gap mainly originates from the removal of TM cations. In addition, due to the strong anisotropic polarization of the [IO3]− groups, Ba[InF3(IO3)2] can also exhibit a large birefringence (0.172@1064 nm), which not only is helpful for the phase-matching ability of Ba[InF3(IO3)2] in a wide wavelength range but also suggests that Ba[InF3(IO3)2] may be a potential birefringent crystal.
中文翻译:
非中心对称含氟碘化铟 Ba[InF 3 (IO 3 ) 2 ] 的合成、结构、表征和计算
能够表现出大的二次谐波 (SHG) 响应、宽透明窗口和易于晶体生长的碘酸盐是设计中红外 (IR) 非线性光学 (NLO) 晶体的理想材料类别。在之前的研究中,我们提出了一种基于 d 0过渡金属 (TM) 氧化物氟阴离子的结构导向特性有效设计非中心对称碘酸盐的新策略。然而,由于 TM 阳离子的 d-d 电子跃迁,这些含 TM 碘酸盐的带隙相对较小。在这项研究中,我们用 In 3+阳离子取代了 β-Ba[VFO 2 (IO 3 ) 2 ] (BVIF) 的 TM阳离子并成功合成了第一个 F –-含碘酸铟,Ba[InF 3 (IO 3 ) 2 ]。它具有相似的结构并表现出与 BVIF 等效的 SHG 响应。然而,值得注意的是,Ba[InF 3 (IO 3 ) 2 ]的带隙大于BVIF的带隙。结构-性能关系的分析表明,扩大的带隙主要源于TM阳离子的去除。此外,由于 [IO 3 ] -基团的强各向异性极化,Ba[InF 3 (IO 3 ) 2] 还可以表现出很大的双折射(0.172@1064 nm),这不仅有助于 Ba[InF 3 (IO 3 ) 2 ] 在宽波长范围内的相位匹配能力,而且表明 Ba[InF 3 ( IO 3 ) 2 ] 可能是潜在的双折射晶体。
更新日期:2021-07-07
中文翻译:
非中心对称含氟碘化铟 Ba[InF 3 (IO 3 ) 2 ] 的合成、结构、表征和计算
能够表现出大的二次谐波 (SHG) 响应、宽透明窗口和易于晶体生长的碘酸盐是设计中红外 (IR) 非线性光学 (NLO) 晶体的理想材料类别。在之前的研究中,我们提出了一种基于 d 0过渡金属 (TM) 氧化物氟阴离子的结构导向特性有效设计非中心对称碘酸盐的新策略。然而,由于 TM 阳离子的 d-d 电子跃迁,这些含 TM 碘酸盐的带隙相对较小。在这项研究中,我们用 In 3+阳离子取代了 β-Ba[VFO 2 (IO 3 ) 2 ] (BVIF) 的 TM阳离子并成功合成了第一个 F –-含碘酸铟,Ba[InF 3 (IO 3 ) 2 ]。它具有相似的结构并表现出与 BVIF 等效的 SHG 响应。然而,值得注意的是,Ba[InF 3 (IO 3 ) 2 ]的带隙大于BVIF的带隙。结构-性能关系的分析表明,扩大的带隙主要源于TM阳离子的去除。此外,由于 [IO 3 ] -基团的强各向异性极化,Ba[InF 3 (IO 3 ) 2] 还可以表现出很大的双折射(0.172@1064 nm),这不仅有助于 Ba[InF 3 (IO 3 ) 2 ] 在宽波长范围内的相位匹配能力,而且表明 Ba[InF 3 ( IO 3 ) 2 ] 可能是潜在的双折射晶体。