Synthesis, Crystal Structure, and Optical Properties of a New Quaternary Tin Polychalcogenide K2BaSnSe5

Jinlong shi, mengran sun, Chunxiao Li, Jiyong Yao
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Abstract

One new quaternary tin polychalcogenide K2BaSnSe5 has been synthesized by high temperature solid‐state reaction. It crystallizes in the centrosymmetric space group P21/c of the monoclinic system with cell constants a = 11.948(2) Å, b = 10.367(2) Å, c = 9.2902(19) Å, β = 91.33(3)°, and V = 1150.4(4) Å3. The compound features an interesting zero‐dimensional structure consisting of SnSe5 units, made up of SnSe4 tetrahedra and [Se2] unit, with K+, Ba2+ cations locating in the interstitial sites for charge‐balance. Diffuse reflectance spectrum indicates semiconducting property with an optical band gap of 1.45 eV. Theoretical calculations demonstrate that the band gap of the title compound is determined by [SnSe5] units, and the title compound has a large birefringence of 0.28 at wavelength 1.06 . which implies that K2BaSnSe5 may be an intriguing photoelectronic material.
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新型四价锡多粲化物 K2BaSnSe5 的合成、晶体结构和光学特性
通过高温固态反应合成了一种新的四元锡多粲化物 K2BaSnSe5。它在单斜体系的中心对称空间群 P21/c 中结晶,晶胞常数 a = 11.948(2) Å,b = 10.367(2) Å,c = 9.2902(19) Å,β = 91.33(3)° 和 V = 1150.4(4) Å3。该化合物具有有趣的零维结构,由 SnSe5 单元、SnSe4 四面体和 [Se2] 单元组成,K+、Ba2+ 阳离子位于间隙位置以实现电荷平衡。漫反射光谱显示其具有半导体特性,光带隙为 1.45 eV。理论计算表明,标题化合物的带隙由 [SnSe5] 单元决定,并且标题化合物在波长 1.06 时具有 0.28 的大双折射,这意味着 K2BaSnSe5 可能是一种有趣的光电子材料。
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