Beijing Center for Crystal R&D, Key Laboratory of Functional Crystals and Laser Technology of the Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China.
Inorg Chem. 2013 May 20;52(10):6136-41. doi: 10.1021/ic400515m. Epub 2013 May 3.
A new polyborate Sr3BeB6O13 has been synthesized and grown by the traditional solid-state reaction method and spontaneous crystallization flux method. It crystallizes in orthorhombic space group Pnma (No. 62) with the following unit cell dimensions: a = 12.775(3) Å, b = 10.029(2) Å, c = 8.0453(16) Å, and Z = 4. The crystal is characterized by an infinite two-dimensional network with a tri-six-membered ring (BeB5O13)(9-) anionic group, which was first found in beryllium borates. Ultraviolet (UV)-visible-near-infrared diffuse reflectance spectroscopy demonstrates that its UV cutoff edge is below 200 nm, and the first-principles electronic structure calculations reveal its energy band gap of 7.03 eV (∼175 nm). Thermal analysis exposes its incongruent feature at 1043 °C. IR spectroscopy measurements are consistent with the crystallographic study. These data reveal that this crystal would be applied as a deep-ultraviolet optical material.
一种新的多硼酸盐 Sr3BeB6O13 通过传统的固态反应法和自发结晶通量法合成和生长。它在正交晶系 Pnma（No.62）空间群中结晶，具有以下晶胞参数：a = 12.775(3) Å, b = 10.029(2) Å, c = 8.0453(16) Å, 和 Z = 4。该晶体的特征是具有无限的二维网络，其中包含一个由三个六元环（BeB5O13）（9-）阴离子基团组成的结构，这在铍硼酸盐中是首次发现。紫外（UV）-可见-近红外漫反射光谱表明其 UV 截止边低于 200nm，第一性原理电子结构计算表明其能隙为 7.03eV（约 175nm）。热分析表明其在 1043°C 处具有不一致的特征。IR 光谱测量与晶体学研究一致。这些数据表明该晶体将用作深紫外光学材料。
