Journal of Synthetic Crystals, Volume. 53, Issue 9, 1550(2024)
CsBa2ScB8O16: the First Rare-Earth Borate Simultaneously Containing Zero-Dimensional [B3O6] Units and One-Dimensional B—O Chains
The first rare-earth borate crystal CsBa2ScB8O16 with both zero-dimensional [B3O6] 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 , b=7.216 , c=14.798 , α=97.563°, β=95.226°, γ=95.546°, Z=2. In this compound, [BO3] and [B4O9] units are connected by sharing oxygen atoms to form a one-dimensional chain [B5O10]∞. Octahedrally coordinated [Sc(1)O6] groups and the one-dimensional chain [B5O10]∞ are further connected by sharing oxygen atoms to form two-dimensional layer [Sc(1)(B4O9)]∞. Interlayers are linked by octahedrally coordinated [Sc(2)O6] groups, which share oxygen atoms to form a three-dimensional Sc—B—O framework. Isolated [B3O6] 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 CsBa2ScB8O16, 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 CsBa2ScB8O16 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 [B3O6], [B5O10] units, and [ScO6] octahedra.
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JIAO Sihui, WU Hongping, YU Hongwei. CsBa2ScB8O16: the First Rare-Earth Borate Simultaneously Containing Zero-Dimensional [B3O6] Units and One-Dimensional B—O Chains[J]. Journal of Synthetic Crystals, 2024, 53(9): 1550
Received: May. 21, 2024
Accepted: --
Published Online: Oct. 21, 2024
The Author Email: Hongping WU (wuhp2022@163.com)
CSTR:32186.14.