التفاصيل البيبلوغرافية
| العنوان: |
CsBa2 ScB8 O16: 首例结构中同时含有零维[B3 O6] 基元和一维B--O 链的稀土硼酸盐 |
| Alternate Title: |
CsBa2 ScB8O16: the First Rare-Earth Borate Simultaneously Containing Zero-Dimensional [B3O6] Units and One-Dimensional B--O Chains. |
| المؤلفون: |
焦思慧1 1105017637@qq.com, 吴红萍1 wuhp2022@163.com, 俞洪伟1 |
| المصدر: |
Journal of Synthetic Crystals. Sep2024, Vol. 53 Issue 9, p1550-1559. 10p. |
| مصطلحات موضوعية: |
*TRICLINIC crystal system, *BORATE crystals, *SPECTRUM analysis, *LATTICE constants, *DEGREE of polymerization |
| Abstract (English): |
The first rare-earth borate crystal CsBa2 ScB8 O16 with both zero-dimensional [B3 O6] units and one-dimensional B--O chain structures has been synthesized by the high-temperature solution method. It crystallizes in the triclinic crystal system with the P1 space group, with lattice parameters of a =6.698 5 Å, b =7.216 Å, c =14.798 Å, α =97.563°, β =95.226°, γ = 95. 546°, Z = 2. In this compound, [BO3] and [B4 O9] units are connected by sharing oxygen atoms to form a onedimensional chain [B5 O10]∞. Octahedrally coordinated [Sc(1)O6] groups and the one-dimensional chain [B5 O10]∞ are further connected by sharing oxygen atoms to form two-dimensional layer [Sc(1) (B4 O9)]∞. Interlayers are linked by octahedrally coordinated [Sc(2)O6] groups, which share oxygen atoms to form a three-dimensional Sc--B--O framework. Isolated [B3 O6] units are filled in the three-dimensional channels with Cs+ and Ba2 + to balance the charges. In order to further explore the novelty of the structure of CsBa2 ScB8 O16, we compared it with other rare-earth borates containing alkali or alkaline-earth metals, and discuss the effect of the cation-to-boron molar ratio (n(A) / n(B)) on the degree of polymerization of B--O units, as well as the dimensionality of the B--O anion framework. Furthermore, the first-principles calculations, infrared spectrum, UV-vis-NIR diffuse reflectance spectrum and the thermal analysis of the compounds have also been performed. Property measurements show that CsBa2 ScB8 O16 exhibits short UV absorption edge (< 190 nm) and moderate birefringence (0. 072@1 064 nm). The optical properties of the compound are mainly contributed by the [B3 O6], [B5 O10] units, and [ScO6] octahedra. [ABSTRACT FROM AUTHOR] |
| Abstract (Chinese): |
利用高温溶液法合成了首例结构中同时含有零维[B3 O6]基元和一维B--O 链的稀土硼酸盐晶体CsBa2 ScB8 O16, 该晶体属于三斜晶系,空间群为P1,晶胞参数为a = 6. 698 5 Å,b = 7. 216 Å,c = 14. 798 Å,α = 97. 563°,β = 95. 226°, γ =95. 546°,Z =2。该晶体中的[BO3]与[B4 O9]基元通过共享氧原子连接形成一维[B5 O10]∞ 链,[Sc(1)O6]八面体 与一维[B5 O10]∞ 链通过共享氧原子形成二维[Sc(1)(B4 O9)]∞ 层,层间由[Sc(2)O6]八面体连接形成Sc--B--O 三 维框架。孤立的[B3 O6]基元与Cs+ 、Ba2 + 填充在三维孔道内维持电荷平衡。为了进一步探索CsBa2 ScB8 O16 结构的新 颖性,将该晶体与其他含有碱金属或碱土金属的稀土硼酸进行比较,讨论了阳离子与硼的摩尔比(n(A) / n(B))对 B--O 基元的聚合度及B--O 阴离子框架维度的影响。此外,对化合物进行了红外光谱、紫外-可见-近红外漫反射光谱, 以及热学行为等表征测试,并基于第一性原理计算对化合物微观电子层面进行了计算分析。结果表明CsBa2ScB8 O16的紫 外截止边小于190 nm,双折射为0.072@1 064 nm,其光学特性主要由[B3O6]基元、[B5O10]基元和[ScO6]多面体贡献. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
Academic Search Index |