Issue 27, 2019

KBi(IO3)3(OH) and NaBi(IO3)4: from the centrosymmetric chain to a noncentrosymmetric double layer

Abstract

Two new alkali–metal bismuth iodates KBi(IO3)3(OH) (1) and NaBi(IO3)4 (2) have been synthesized by a hydrothermal method via tuning of alkali–metal ions. Compound 1 crystallizes in the space group P[1 with combining macron] and features a [Bi(IO3)3(OH)]n chain with eight-membered Bi–O–I–O–Bi–O–I–O rings. The [Bi(IO3)3(OH)]n chain consists of paddlewheel-like dimeric Bi2(OH)2(IO3)4 units linked by IO3 pairs. Compound 2 in the polar space group Cc features a [Bi(IO3)4] double layer with Bi4I4 eight-membered rings (8-MRs). NaBi(IO3)4 exhibits a strong second harmonic generation (SHG) response of ∼5.0 × KDP (KH2PO4) and a wide transmittance window (0.4–12 μm), and structure analyses and theoretical calculations reveal that polarization results mainly from the proper alignment of the IO3 groups. The calculated electronic structure based on the DFT method indicates that the BiOn and IO3 groups dominate their optical properties.

Graphical abstract: KBi(IO3)3(OH) and NaBi(IO3)4: from the centrosymmetric chain to a noncentrosymmetric double layer

Supplementary files

Article information

Article type
Paper
Submitted
13 Apr 2019
Accepted
06 Jun 2019
First published
06 Jun 2019

Dalton Trans., 2019,48, 10320-10326

KBi(IO3)3(OH) and NaBi(IO3)4: from the centrosymmetric chain to a noncentrosymmetric double layer

Y. Jia, Y. Chen, T. Wang, Y. Guo, X. Guan and X. Zhang, Dalton Trans., 2019, 48, 10320 DOI: 10.1039/C9DT01573F

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