Liu Lili, Su Xin, Yang Yun, Pan Shilie, Dong Xiaoyu, Han Shujuan, Zhang Min, Kang Jing, Yang Zhihua
Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.
Dalton Trans. 2014 Jun 21;43(23):8905-10. doi: 10.1039/c4dt00546e.
A new centrosymmetric alkaline-earth metal borate, Ba2B10O17, has been successfully synthesized through high-temperature solid-state reactions. The single-crystal X-ray structural analysis shows that Ba2B10O17 crystallizes in the triclinic space group P1[combining macron]. The parameters of the triclinic unit cell are a = 6.7128(3) Å, b = 9.8698(4) Å, c = 9.9998(4) Å, α = 76.860(3)°, β = 83.200(3)°, γ = 73.332(3)°, and Z = 2. The title compound features a [B10O17]∞ three-dimensional anionic framework with infinite channels in which the Ba(2+) cations are located. Ba2B10O17 possesses a large experimental band gap of 6.29 eV and a short cut-off edge lower than 180 nm proved by the transmission spectrum on a single crystal sample 0.5 mm in thickness. The calculated band structures and the density of states of Ba2B10O17 suggest that its indirect energy gap is 5.97 eV which agrees with the experimental result. The thermal behavior and the IR spectrum of Ba2B10O17 are also reported in this work.
通过高温固态反应成功合成了一种新型的中心对称碱土金属硼酸盐Ba2B10O17。单晶X射线结构分析表明，Ba2B10O17结晶于三斜晶系空间群P1[上加一横]。三斜晶胞参数为a = 6.7128(3) Å，b = 9.8698(4) Å，c = 9.9998(4) Å，α = 76.860(3)°，β = 83.200(3)°，γ = 73.332(3)°，Z = 2。标题化合物具有一个[B10O17]∞三维阴离子骨架，其中存在无限通道，Ba(2+)阳离子位于这些通道中。Ba2B10O17具有6.29 eV的大实验带隙，并且通过对厚度为0.5 mm的单晶样品的透射光谱证明其截止边短于180 nm。计算得到的Ba2B10O17的能带结构和态密度表明其间接能隙为5.97 eV，这与实验结果相符。本文还报道了Ba2B10O17的热行为和红外光谱。
