NaRb3B6O9(OH)3(HCO3): A Borate-Bicarbonate Nonlinear Optical Material.,Inorganic Chemistry

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NaRb3B6O9(OH)3(HCO3): A Borate-Bicarbonate Nonlinear Optical Material.
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2019-12-17 , DOI: 10.1021/acs.inorgchem.9b03026
Fenghua Ding ₁ , Weilong Zhang ₂ , Matthew L Nisbet ₁ , Weiguo Zhang ₃ , P Shiv Halasyamani ₃ , Zhihua Yang ₄ , Shilie Pan ₄ , Kenneth R Poeppelmeier ₁

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A noncentrosymmetric mixed alkali metal borate-bicarbonate, NaRb3B6O9(OH)3(HCO3), was synthesized and characterized. The compound crystallizes in the monoclinic space group P21 (No. 4) with a = 8.988(3) Å, b = 8.889(2) Å, c = 10.068(4) Å, and β = 114.6(4)°. The structure features a combination of chains of boron-oxygen [B6O9 (OH)3]3- groups and isolated HCO3- groups, with charge compensation provided by Rb+ and Na+ cations. It exhibits a second harmonic generation response of about 0.5 × KDP. The UV-vis-NIR absorption spectrum indicated a transparency of about 40% at 200 nm. The IR spectrum confirms the coordination environments of anionic groups, and thermogravimetric measurements indicate the material is thermally stable up to approximately 320 °C. Additionally, first-principles calculations were performed in order to gain insight into the role of boron-oxygen and HCO3- groups with respect to the band structure and NLO properties.

中文翻译：

NaRb3B6O9（OH）3（HCO3）：硼酸盐-碳酸氢盐非线性光学材料。

合成并表征了非中心对称的混合碱金属硼酸盐-碳酸氢钠NaRb3B6O9（OH）3（HCO3）。该化合物在a = 8.988（3）Å，b = 8.889（2）Å，c = 10.068（4）Å和β= 114.6（4）°的单斜晶空间群P21（第4号）中结晶。该结构的特征是硼氧[B6O9（OH）3] 3-基团链与孤立的HCO3-基团结合，并由Rb +和Na +阳离子提供电荷补偿。它表现出约0.5×KDP的二次谐波产生响应。UV-vis-NIR吸收光谱表明在200 nm处的透明度约为40％。红外光谱证实了阴离子基团的配位环境，热重分析表明该材料在高达约320°C的温度下具有热稳定性。此外，

更新日期：2019-12-18

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