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Low-temperature-flux syntheses of ultraviolet-transparent borophosphates Na4MB2P3O13 (M = Rb, Cs) exhibiting a second-harmonic generation response

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Abstract

The first non-centrosymmetric mixed-alkali-metal borophosphates, Na4MB2P3O13 (M = Rb 1, Cs 2), were obtained using a low-temperature flux method. Single-crystal X-ray diffraction studies of 1 and 2 reveal that the two compounds are isostructural, both crystallizing in the orthorhombic space group Pna21; their structures consist of novel 1D borophosphate chains constructed from B2P3O14 fundamental building units, assembled into a 3D framework by alkali metal cations. Second-harmonic generation (SHG) measurements show that 1 and 2 are type-I phase-matchable, with SHG responses ca. 0.35 and 0.42 times that of KH2PO4, respectively. The cut-off edges of 1 and 2 are ca. 276 and 267 nm, respectively, which suggests that they are potential ultraviolet nonlinear optical materials. Density functional theory calculations were employed to shed light on the band structure and density of states as well as the electron density distribution.

Graphical abstract: Low-temperature-flux syntheses of ultraviolet-transparent borophosphates Na4MB2P3O13 (M = Rb, Cs) exhibiting a second-harmonic generation response

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Publication details

The article was received on 21 Jul 2017, accepted on 26 Aug 2017 and first published on 28 Aug 2017


Article type: Paper
DOI: 10.1039/C7DT02649H
Citation: Dalton Trans., 2017, Advance Article
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    Low-temperature-flux syntheses of ultraviolet-transparent borophosphates Na4MB2P3O13 (M = Rb, Cs) exhibiting a second-harmonic generation response

    C. Wu, L. Li, G. Yang, J. Song, B. Yan, M. G. Humphrey, L. Zhang, J. Shao and C. Zhang, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT02649H

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