Cd8(BO3)4SiO4: Metal Cation Inducing the Formation of Isolated [BO3] and [SiO4] Units in Borate Silicate,Inorganic Chemistry

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Cd8(BO3)4SiO4: Metal Cation Inducing the Formation of Isolated [BO3] and [SiO4] Units in Borate Silicate
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-12-19 , DOI: 10.1021/acs.inorgchem.3c03864
Guangsheng Xu _{1,

2} , Huimin Li ₁ , Jian Han _{1,

2} , Xueling Hou _{1,

2} , Zhihua Yang _{1,

2} , Shilie Pan _{1,

2}

Affiliation

The first compound of cadmium–borate silicate Cd₈(BO₃)₄SiO₄, crystallizing in space group P4₂/n (no. 86), has been successfully synthesized by the conventional high-temperature solution method and melts congruently. The zero-dimensional anionic groups of Cd₈(BO₃)₄SiO₄ are isolated [BO₃] triangles and isolated [SiO₄] tetrahedra which are filled in the framework formed by [CdO₆] polyhedra. It has a moderate birefringence (Δn = 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 Cd₈(BO₃)₄SiO₄ 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.

中文翻译：

Cd8(BO3)4SiO4：金属阳离子诱导硼酸盐硅酸盐中孤立的 [BO3] 和 [SiO4] 单元的形成

采用传统高温溶液法成功合成了第一个化合物——硼酸镉硅酸盐Cd ₈ (BO ₃ ) ₄ SiO ₄ ，结晶空间群为P 4 ₂ / n (no. 86)，并采用同成分熔融法。 Cd ₈ (BO ₃ ) ₄ SiO ₄的零维阴离子基团是孤立的[BO ₃ ]三角形和孤立的[SiO ₄ ]四面体，它们填充在[CdO ₆ ]多面体形成的骨架中。具有适度的双折射（546 nm处Δn = 0.053），通过实验测量并通过第一原理计算评估；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。 UV-vis-NIR漫反射光谱表明Cd ₈ (BO ₃ ) ₄ SiO ₄具有较宽的光学透明度范围，紫外截止边缘约为254 nm。这项工作丰富了硼酸硅酸盐的结构化学，并讨论了在硼酸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。

更新日期：2023-12-19

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