Rational Design of a Series of Non-centrosymmetric Antiperovskite and double Antiperovskite Borate Fluorides

IF 7.6 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Fuqiang Chen, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu
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引用次数: 0

Abstract

Non-centrosymmetric (NCS) compounds can exhibit many symmetry-dependent functional properties yet their rational structure design remains a great challenge. Herein, a strategy to introduce the F-centered octahedra to construct the peroveskite-type framework filled by the π-conjugated [B2O5]4− dimers is proposed to obtain NCS compounds. The first examples of antiperovskite or double antiperovskite borate fluorides, [(M/Ba)2Ca]F[B2O5] (M = K, Rb) and [CsBaCa]F[B2O5] have been successfully designed and synthesized. All three compounds exhibit a novel three-dimensinoal framework constructed by [F(M/Ba)4Ca2] (M=K, Rb), [FCs4Ca2] and [FBa4Ca2] octahedra, which are further filled by [B2O5]4− dimers to form antiperovskite-type structures. They all crystallize in the NCS space group of P-421m, and can exhibit moderate second harmonic generation (SHG) responses (~0.5 × KDP@1064 nm), short UV cut-off edges (~190 nm) as well as suitable birefringence (Δn = 0.0405 - 0.0548@532nm). These suggest their potentials as UV nonlinear optical crystals.
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来源期刊
Chemical Science
Chemical Science CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
14.40
自引率
4.80%
发文量
1352
审稿时长
2.1 months
期刊介绍: Chemical Science is a journal that encompasses various disciplines within the chemical sciences. Its scope includes publishing ground-breaking research with significant implications for its respective field, as well as appealing to a wider audience in related areas. To be considered for publication, articles must showcase innovative and original advances in their field of study and be presented in a manner that is understandable to scientists from diverse backgrounds. However, the journal generally does not publish highly specialized research.
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