{"title":"Sr2Zn(C3N3O3)2: An Alkaline Earth and d10 Transition Metal Based Ultraviolet Cyanurate with Large Birefringence","authors":"Nengxuan Wang, Xinyuan Zhang, Fei Liang, Zhanggui Hu, Yicheng Wu","doi":"10.1021/acs.inorgchem.4c05186","DOIUrl":null,"url":null,"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 <i>d</i><sup>10</sup> transition metal cations in the cyanurates may achieve large birefringence and good transparency in the UV region by regulating planar π-conjugated (C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>3–</sup> anions. This work successfully synthesized a new metal cyanurate Sr<sub>2</sub>Zn(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub> (SZCY) by a solid-state cyclo-trimerization reaction featuring a planar π-conjugated laminar crystal structure. SZCY displays a wide bandgap (<i>E</i><sub>g</sub> ∼ 5.30 eV) and large birefringence (Δ<i>n</i> = 0.31 at 1064 nm). The first-principles calculation revealed that the optical properties of SZCY are mainly due to the parallel arrangement of (C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>3–</sup> groups.","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"39 1","pages":""},"PeriodicalIF":4.3000,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.inorgchem.4c05186","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
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 (Eg ∼ 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.
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.
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