Symmetry Breaking via Anion-Molecule Synergy: Fluorine and Crystalline Water Directed Construction of Noncentrosymmetric Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O

Noncentrosymmetric (NCS) compounds are pivotal for advancing functional materials in nonlinear optics (NLO), ferroelectrics, and piezoelectrics. Herein, we report the first NCS alkaline-earth metal fluorooxoiodate, Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O, synthesized via hydrothermal methods. This compound crystallizes in the polar space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> and features a wide bandgap of 4.52 eV and a short ultraviolet cutoff edge of 240 nm. Structural evolution from centrosymmetric (CS) Sr(IO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O and Ba(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub> to NCS Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O was achieved through strategic fluorination and hydration. Experimental and computational analyses reveal that Sr(IO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O exhibits exceptional birefringence of 0.126 at 1064 nm and a wide bandgap of 4.53 eV, positioning it as a promising UV birefringent optical material. In contrast, Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O demonstrates moderate birefringence of 0.04 at 1064 nm and a nonlinear response of 0.64 × KDP by calculated. This work highlights the fluorine-water synergy as a powerful strategy for designing functional crystals with tailored optical properties.

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Journal
Inorganic Chemistry
Published
2025-06-09
DOI
https://doi.org/10.1021/acs.inorgchem.5c01677
Primary Topic
Crystal Structures and Properties
Type
article
Field-Weighted Citation Impact
0.00

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Symmetry Breaking via Anion-Molecule Synergy: Fluorine and Crystalline Water Directed Construction of Noncentrosymmetric Sr(IO2F2)2·2H2O

Wenhu Wang, Ping Bai, Peng Jiang, Hongli Wu et al.
Inorganic Chemistry
Crystal Structures and Properties
article

Symmetry Breaking via Anion-Molecule Synergy: Fluorine and Crystalline Water Directed Construction of Noncentrosymmetric Sr(IO2F2)2·2H2O

Wenhu Wang, Ping Bai, Peng Jiang, Hongli Wu, minqiang gai, Juhui Cui
article en

Abstract

Noncentrosymmetric (NCS) compounds are pivotal for advancing functional materials in nonlinear optics (NLO), ferroelectrics, and piezoelectrics. Herein, we report the first NCS alkaline-earth metal fluorooxoiodate, Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O, synthesized via hydrothermal methods. This compound crystallizes in the polar space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> and features a wide bandgap of 4.52 eV and a short ultraviolet cutoff edge of 240 nm. Structural evolution from centrosymmetric (CS) Sr(IO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O and Ba(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub> to NCS Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O was achieved through strategic fluorination and hydration. Experimental and computational analyses reveal that Sr(IO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O exhibits exceptional birefringence of 0.126 at 1064 nm and a wide bandgap of 4.53 eV, positioning it as a promising UV birefringent optical material. In contrast, Sr(IO<sub>2</sub>F<sub>2</sub>)<sub>2</sub>·2H<sub>2</sub>O demonstrates moderate birefringence of 0.04 at 1064 nm and a nonlinear response of 0.64 × KDP by calculated. This work highlights the fluorine-water synergy as a powerful strategy for designing functional crystals with tailored optical properties.

Inorganic ChemistryVol. 64(24)
Xinjiang Agricultural University (CN), Chinese Academy of Sciences (CN), Crystal Research (United States) (US), Xinjiang Technical Institute of Physics & Chemistry (CN)
National Natural Science Foundation of China, West Light Foundation of the Chinese Academy of Sciences, Science and Technology Department of Xinjiang Uyghur Autonomous Region
Clean water and sanitation
Openalex Percentile: Top 92%
Crystal Structures and Properties
DOISourceOpenAlex
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