【摘 要】
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The perovskite structure is a good candidate for the design of functional materials.On the basis of the combination of B6O13 groups and XM6(X = Cl,Br; M = a
【机 构】
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KeyLaboratoryofFunctionalMaterialsandDevicesforSpecialEnvironmentsofCAS,XinjiangKeyLaboratoryofElect
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The perovskite structure is a good candidate for the design of functional materials.On the basis of the combination of B6O13 groups and XM6(X = Cl,Br; M = alkali metals)octahedra,three new perovskite-related crystals Na3B6O10Cl,RbNa2B6O10Cl,and RbNa2B6O10Br have been synthesized by a high-temperature solution method for the first time.Na3B6O10Cl and RbNa2B6O10Cl are isostructural and crystallize in the noncentrosymmetric(NCS)space group P212121(No.19),while RbNa2B6O10Br belongs to the centrosymmetric(CS)space group Pnma(No.62).The phenomenon that Cl-containing borates are not isostructural with corresponding Br-containing borates is extremely rare among borates.Detailed structure analysis suggests that the difference is owing to the effect of the halogen(Cl,Br)on the symmetry of the flexible perovskite-related framework.In addition,thermal analyses,IR spectroscopy,the UV-vis-NIR diffuse reflectance spectrum,and first-principles theoretical studies have also been performed on the three compounds.
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