Cd3Sc(BO3)3: a novel orthoborate with pseudo-1D ∞[ScB6O18] chains

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-06-24 DOI:10.1016/j.poly.2025.117654

Runqing Liu, Yuntian Zhao, Jiming Huang, Shibo Guan, Senling Leng

引用次数: 0

Abstract

A new mixed rare-earth metal borate, Cd₃Sc(BO₃)₃ was synthesized via a high-temperature solution method. Single-crystal X-ray diffraction reveals that it crystallizes in the trigonal space group R

\bar{3}

(No. 148) with lattice parameters a = 11.5902(19) Å, c = 9.4230(14) Å, and Z = 6. The structure exhibits 1D _∞[ScB₆O₁₈] chains comprised of Sc-centered O octahedra and BO₃ triangles, and Cd atoms located in the space to balance charge. The synthesis, single crystal growth, thermal behavior, IR, Raman and UV–vis-NIR diffuse reflectance spectrums, luminescent property of the title compound have been characterized and analyzed. First-principles simulations for Cd₃Sc(BO₃)₃ have been employed to rationalize the correlations between the molecular structure and optical properties.

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具有伪1d∞[ScB6O18]链的新型正硼酸盐Cd3Sc(BO3)3

采用高温溶液法制备了一种新型混合稀土金属硼酸盐Cd3Sc(BO3)3。单晶x射线衍射结果表明，它在三角形空间群R3¯（No. 148）中结晶，晶格参数为a = 11.5902（19） Å， c = 9.4230（14） Å， Z = 6。该结构呈现由sc为中心的O八面体和BO3三角形组成的1D∞[ScB6O18]链，Cd原子位于空间中以平衡电荷。对该化合物的合成、单晶生长、热行为、红外、拉曼和紫外-可见-近红外漫反射光谱、发光性能进行了表征和分析。Cd3Sc(BO3)3的第一性原理模拟已经被用来合理化分子结构和光学性质之间的相关性。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.