Ren Peng, Yang Yun, Wen Ming, Li Hao, Yang Zhihua, Pan Shilie
CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Chinese Academy of Sciences, Urumqi 830011, China.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Inorg Chem. 2020 Jun 15;59(12):8396-8403. doi: 10.1021/acs.inorgchem.0c00821. Epub 2020 Jun 1.
A complex alkali and alkaline-earth metal borate LiCaBO has been synthesized successfully via the high-temperature solution method. LiCaBO crystallizes into the space group 1̅ (No. 2) of the triclinic crystal system. The crystal structure exhibits a three-dimensional framework consisting of the [BO] chains connected by the [LiO] ( = 3, 4, 6) and [CaO] polyhedra. The fundamental building block [BO] differs from those of other anhydrous octa-borates, which can be identified as a unique one. Furthermore, LiCaBO shows three different Li-O units, which is unique among all non-disordered anhydrous borates. It shows a short UV cutoff edge less than 190 nm. To better study the relationships between the crystal structure and properties, the DFT calculations were used for the evaluations of the optical band gap and birefringence.
通过高温溶液法成功合成了一种复杂的碱金属和碱土金属硼酸盐LiCaBO。LiCaBO结晶为三斜晶系的空间群1̅（编号2）。晶体结构呈现出由通过[LiO]（= 3、4、6）和[CaO]多面体连接的[BO]链组成的三维骨架。基本结构单元[BO]与其他无水八硼酸盐的不同，可被视为独特的一种。此外，LiCaBO显示出三种不同的Li-O单元，这在所有非无序无水硼酸盐中是独特的。它显示出小于190 nm的短紫外截止边。为了更好地研究晶体结构与性能之间的关系，采用密度泛函理论（DFT）计算来评估光学带隙和双折射。
