K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure

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• 作者：Lili Liu ; Yun Yang ; Qun Jing ; Xiaoyu Dong ; Zhihua Yang ; Shilie Pan ; Kui Wu
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：August 25, 2016
• 年：2016
• 卷：120
• 期：33
• 页码：18763-18770
• 全文大小：448K
• 年卷期：0
• ISSN：1932-7455

文摘

A new borate fluoride, K₅Ba₁₀(BO₃)₈F, has been discovered through spontaneous crystallization, which is the first reported compound in the potassium barium borate fluorides system. The single-crystal X-ray structural analysis shows that K₅Ba₁₀(BO₃)₈F crystallizes in the trigonal space group R3̅c. The parameters of the trigonal unit cell are a = 15.293(2) Å, c = 22.699(3) Å, and Z = 6. The structure of K₅Ba₁₀(BO₃)₈F features a perovskite-like structure, and it can be written as [K₃(K/Ba)₆(BO₃)₈]FBa₆. Meanwhile, the structure of K₅Ba₁₀(BO₃)₈F exhibits an intricate three-dimensional (3D) network composed of interpenetrated K–B–O net and Ba–O–F net. K₅Ba₁₀(BO₃)₈F possesses a large experimental band gap of 6.05 eV and an ultraviolet (UV) cutoff edge of about 205 nm proved by diffuse reflection spectrum. The birefringence of K₅Ba₁₀(BO₃)₈F was also evaluated by the first-principles calculations. Thermal behavior and Raman spectrum of K₅Ba₁₀(BO₃)₈F were also reported in this work.