Sr2Zn(C3N3O3)2: An Alkaline Earth and d10 Transition Metal Based Ultraviolet Cyanurate with Large Birefringence

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-02-02 DOI:10.1021/acs.inorgchem.4c05186

Nengxuan Wang, Xinyuan Zhang, Fei Liang, Zhanggui Hu, Yicheng Wu

引用次数: 0

Abstract

Birefringent properties of materials have garnered significant interest in both the military and civilian scientific domains. The rational combination of mixed alkaline earth and fully filled d¹⁰ transition metal cations in the cyanurates may achieve large birefringence and good transparency in the UV region by regulating planar π-conjugated (C₃N₃O₃)^3– anions. This work successfully synthesized a new metal cyanurate Sr₂Zn(C₃N₃O₃)₂ (SZCY) by a solid-state cyclo-trimerization reaction featuring a planar π-conjugated laminar crystal structure. SZCY displays a wide bandgap (E_g ∼ 5.30 eV) and large birefringence (Δn = 0.31 at 1064 nm). The first-principles calculation revealed that the optical properties of SZCY are mainly due to the parallel arrangement of (C₃N₃O₃)^3– groups.

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Sr2Zn(C3N3O3)2：基于碱土和d10过渡金属的大双折射紫外氰尿酸盐

材料的双折射特性在军事和民用科学领域都引起了极大的兴趣。通过调节平面π共轭（C3N3O3）3 -阴离子，将混合碱土与充分填充的d10过渡金属阳离子合理组合在氰尿酸盐中，可获得较大的双折射率和良好的紫外区透明度。本文采用固体环三聚反应成功合成了具有平面π共轭层状晶体结构的新型金属氰尿酸盐Sr2Zn(C3N3O3)2 （SZCY）。SZCY具有宽带隙（Eg ~ 5.30 eV）和大双折射率（Δn = 0.31, 1064 nm）。第一性原理计算表明，SZCY的光学性质主要是由于（C3N3O3）3 -基团的平行排列。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.