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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure
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K5Ba10(BO3)(8)F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure

机译：K5Ba10（BO3）（8）F：具有钙钛矿样结构的新型氟化硼钡钡

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摘要

A new borate fluoride, K5Ba10(BO3)(8)F, 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)(8)F crystallizes in the trigonal space group R (3) over barc. The parameters of the trigonal unit cell are a = 15.293(2) angstrom, c = 22.699(3) angstrom, and Z = 6. The structure of a K5Ba10(BO3)(8)F features a perovskite-like structure, and it can be written as [K5Ba10(BO3)(8)F]FBa6. Meanwhile, the structure of K5Ba10(BO3)(8)F exhibits an intricate three-dimensional (3D) network composed of interpenetrated K-B-O net and Ba-O-F net. K5Ba10(BO3)(8)F 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)(8)F was also evaluated by the first principles calculations. Thermal behavior and Raman spectrum of K5Ba10(BO3)(8)F were also reported in this work.
机译：通过自发结晶发现了一种新的硼酸氟化物K5Ba10（BO3）（8）F，它是硼酸钡氟化钾系统中第一个报道的化合物。 X射线单晶结构分析表明，K5Ba10（BO3）（8）F在barc上的三角空间群R（3）中结晶。三角形晶胞的参数为a = 15.293（2）埃，c = 22.699（3）埃，Z =6。K5Ba10（BO3）（8）F的结构具有钙钛矿状结构，并且可以写为[K5Ba10（BO3）（8）F] FBa6。同时，K5Ba10（BO3）（8）F的结构表现出由互穿的K-B-O网络和Ba-O-F网络组成的复杂的三维（3D）网络。 K5Ba10（BO3）（8）F具有6.05 eV的较大实验带隙，并通过漫反射光谱证明其具有约205 nm的紫外（UV）截止边缘。还通过第一原理计算评估了K5Ba10（BO3）（8）F的双折射。这项工作还报告了K5Ba10（BO3）（8）F的热行为和拉曼光谱。

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