Synthesis, crystal structure and optical properties of a new beryllium borate, CsBe₄(BO₃)₃

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• 作者：Hongwei Huang^a ; ^{hhw@cugb.edu.cn} ; Wenjiao Yao^b ; ^c ; Ran He^b ; Chuangtian Chen^b ; Xiaoyang Wang^b ; Yihe Zhang^a
• 关键词：CsBe4(BO3)3 ; Beryllium borate ; Crystal structure ; Optical property
• 刊名：Solid State Sciences
• 出版年：2013
• 出版时间：April, 2013
• 年：2013
• 卷：18
• 期：Complete
• 页码：105-109
• 全文大小：1015 K

文摘

A novel beryllium borate CsBe₄(BO₃)₃ has been grown in crystals by high-temperature flux method using spontaneous nucleation technique for the first time. The crystal structure of this compound was determined by single crystal X-ray diffraction analysis. It crystallizes in the orthorhombic space group Pnma with lattice parameters a?=?8.3914(5)??, b?=?13.3674(7)??, c?=?6.4391(3)??, Z?=?4, V?=?722.28(7)??³. The crystal takes the same structure type as Rb analog based on the units of BO₃ triangles and BeO₄ tetrahedrons, displaying a three-dimensional tunnel structure with Cs atoms filling in the cages. The IR spectrum confirms the presence of BO₃ groups and the UV-vis-IR diffuse reflectance spectrum exhibits this compound has a short UV cut-off edge below 200?nm. Band structures and density of states were calculated.