Huang Jianlong, Wu Chengfa, Chen Jianbang, Guo Zhiyong, Ma Wenjuan, Yu Feng, Dai Bin
Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, China.
Department of Physics, Changji University, Changji, Xinjiang 831100, China.
Dalton Trans. 2022 Oct 25;51(41):15990-15995. doi: 10.1039/d2dt03019e.
A new rare-earth borate NaYBO was fabricated by the flux method. The compound crystallizes in the 1̄ group, and shows a three-dimensional network built by [BO] fundamental building blocks (FBBs) with [NaO], [NaO], and [YO] polyhedra. The [BO] FBBs are composed of five planar BO and three BO tetrahedra and connected corner-sharing to construct a unique one-dimensional (1D) [BO] infinity chain that is observed for the first time in the NaO-YO-BO system compound, enriching the structural diversity of rare-earth borate. The title compound exhibits a short ultraviolet (UV) cutoff edge of ∼195 nm and a wide experimental band gap of 5.50 eV. DFT calculations indicate that NaYBO is a direct band gap compound with a calculated GGA band gap of 5.14 eV, and the band gap is mainly determined by B 2p and O 2p orbitals. The results update the phase diagram of NaO-YO-BO and enrich the diversity of rare-earth metal borates.
采用助熔剂法制备了一种新型稀土硼酸盐NaYBO。该化合物属于1̄空间群，呈现出由[BO]基本结构单元（FBBs）与[NaO]、[NaO]和[YO]多面体构建的三维网络结构。[BO] FBBs由五个平面BO和三个BO四面体组成，通过共角连接构建了独特的一维（1D）[BO]∞链，这在NaO - YO - BO体系化合物中首次被观察到，丰富了稀土硼酸盐的结构多样性。标题化合物表现出约195 nm的短紫外（UV）截止边和5.50 eV的宽实验带隙。密度泛函理论（DFT）计算表明，NaYBO是一种直接带隙化合物，计算得到的广义梯度近似（GGA）带隙为5.14 eV，且带隙主要由B 2p和O 2p轨道决定。这些结果更新了NaO - YO - BO的相图，并丰富了稀土金属硼酸盐的多样性。
