Xu Guangsheng, Li Huimin, Han Jian, Hou Xueling, Yang Zhihua, Pan Shilie
Research Center for Crystal Materials; State Key Laboratory of Functional Materials and Devices for Special Environmental Conditions; Xinjiang Key Laboratory of Functional Crystal Materials; Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Inorg Chem. 2024 Jan 8;63(1):852-859. doi: 10.1021/acs.inorgchem.3c03864. Epub 2023 Dec 19.
The first compound of cadmium-borate silicate Cd(BO)SiO, crystallizing in space group 4/ (no. 86), has been successfully synthesized by the conventional high-temperature solution method and melts congruently. The zero-dimensional anionic groups of Cd(BO)SiO are isolated [BO] triangles and isolated [SiO] tetrahedra which are filled in the framework formed by [CdO] polyhedra. It has a moderate birefringence (Δ = 0.053 at 546 nm), which is measured by experiment and evaluated by first-principles calculations; meanwhile, the source of birefringence is revealed through the response electronic distribution anisotropy method. The UV-vis-NIR diffuse reflectance spectrum indicates that Cd(BO)SiO possesses a wide optical transparency range, with a UV cutoff edge at about 254 nm. This work enriches the structure chemistry of borate silicates, and we discussed the possible methods for the exploration and synthesis of novel optical crystals possessing zero-dimensional anionic groups in the borate silicate system.
首个镉硼硅酸盐化合物Cd(BO)SiO，结晶于空间群4/（编号86），已通过传统高温溶液法成功合成，且其熔体具有一致熔融性。Cd(BO)SiO的零维阴离子基团为孤立的[BO]三角形和孤立的[SiO]四面体，它们填充在由[CdO]多面体构成的骨架中。它具有适中的双折射（在546 nm处Δ = 0.053），通过实验测量并经第一性原理计算评估；同时，通过响应电子分布各向异性方法揭示了双折射的来源。紫外 - 可见 - 近红外漫反射光谱表明，Cd(BO)SiO具有宽光学透明范围，紫外截止边约在254 nm处。这项工作丰富了硼硅酸盐的结构化学，并且我们讨论了在硼硅酸盐体系中探索和合成具有零维阴离子基团的新型光学晶体的可能方法。
