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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Ba_2B_(10)O_(17): a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge
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Ba_2B_(10)O_(17): a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge

机译：Ba_2B_（10）O_（17）：一种具有深紫外线截止边缘的新型中心对称碱土金属硼酸盐

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摘要

A new centrosymmetric alkaline-earth metal borate, Ba_2B_(10)O_(17), has been successfully synthesized through high-temperature solid-state reactions. The single-crystal X-ray structural analysis shows that Ba_2B_(10)O_(17) crystallizes in the triclinic space group P1. The parameters of the triclinic unit cell are a = 6.7128(3) ?, b = 9.8698(4) ?, c = 9.9998(4) ?, α = 76.860(3)°, β = 83.200(3)°, γ = 73.332(3)°, and Z = 2. The title compound features a [B_(10)O_(17)]_∞ three-dimensional anionic framework with infinite channels in which the Ba~(2+) cations are located. Ba_2B_(10)O_(17) 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 Ba_2B_(10)O_(17) suggest that its indirect energy gap is 5.97 eV which agrees with the experimental result. The thermal behavior and the IR spectrum of Ba_2B_(10)O_(17) are also reported in this work.
机译：通过高温固相反应成功地合成了一种新的中心对称碱土金属硼酸盐Ba_2B_（10）O_（17）。 X射线单晶结构分析表明Ba_2B_（10）O_（17）在三斜晶空间群P1中结晶。三斜晶胞的参数为a = 6.7128（3）？，b = 9.8698（4）？，c = 9.9998（4）？，α= 76.860（3）°，β= 83.200（3）°，γ= 73.332（3）°，Z =2。标题化合物具有[B_（10）O_（17）] _∞三维阴离子骨架，具有无限通道，其中Ba〜（2+）阳离子位于其中。 Ba_2B_（10）O_（17）具有6.29 eV的大实验带隙，并且通过透射光谱在厚度为0.5 mm的单晶样品上证明了小于180 nm的短截止边缘。 Ba_2B_（10）O_（17）的能带结构和态密度表明，其间接能隙为5.97 eV，与实验结果吻合。这项工作还报告了Ba_2B_（10）O_（17）的热行为和IR光谱。

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