Solvent-controlled syntheses of mixed-alkali-metal borates exhibiting UV nonlinear optical properties

Chao Wu; Longhua Li; Junling Song; Gang Yang; Mark G. Humphrey; Chi Zhang

doi:10.1039/c7qi00001d

Solvent-controlled syntheses of mixed-alkali-metal borates exhibiting UV nonlinear optical properties

Chao Wu, Longhua Li, Junling Song, Gang Yang, Mark G. Humphrey, Chi Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

The mixed-alkali-metal borates NaK(B₅O₈)(OH)·H₂O (1), NaK₆[(B₄O₅)(OH)₄]₃(OH)·C₂H₅OH (2) and Na_0.33K_1.67(B₄O₅)(OH)₄·3H₂O (3) have been solvothermally synthesized using various polar organic solvents. Compounds 1 and 2 crystallize in the centrosymmetric space groups P1 and R3c, respectively. The structure of 1 features a 2D-layered framework constructed by [B₅O₁₁]^7- primary building units in the ab plane, extending to a 3D framework linked by K⁺ and Na⁺ cations, while the structure of 2 can be described as isolated [B₄O₉]^6- primary building units connected by H-bonding interactions and K-O and Na-O bonds, forming a 3D supramolecular framework. Compound 3 crystallizes in the acentric space group P62c, and its UV nonlinear optical properties have been investigated for the first time. Second-harmonic generation (SHG) measurements show that 3 is type-I phase-matching, with a moderate SHG response ca. 0.94 times that of KH₂PO₄. The cut-off edge of 3 is 242 nm, which suggests that 3 is a potential UV NLO material. Density functional theory calculations have been employed on 3 to rationalize its band structure and electron density as well as the density of states.

Original language	English
Pages (from-to)	692-700
Number of pages	9
Journal	Inorganic Chemistry Frontiers
Volume	4
Issue number	4
DOIs	https://doi.org/10.1039/c7qi00001d
Publication status	Published - Apr 2017

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@article{14e0f53cf9dc4292b59bf74422eedf5a,

title = "Solvent-controlled syntheses of mixed-alkali-metal borates exhibiting UV nonlinear optical properties",

abstract = "The mixed-alkali-metal borates NaK(B5O8)(OH)·H2O (1), NaK6[(B4O5)(OH)4]3(OH)·C2H5OH (2) and Na0.33K1.67(B4O5)(OH)4·3H2O (3) have been solvothermally synthesized using various polar organic solvents. Compounds 1 and 2 crystallize in the centrosymmetric space groups P1 and R3c, respectively. The structure of 1 features a 2D-layered framework constructed by [B5O11]7- primary building units in the ab plane, extending to a 3D framework linked by K+ and Na+ cations, while the structure of 2 can be described as isolated [B4O9]6- primary building units connected by H-bonding interactions and K-O and Na-O bonds, forming a 3D supramolecular framework. Compound 3 crystallizes in the acentric space group P62c, and its UV nonlinear optical properties have been investigated for the first time. Second-harmonic generation (SHG) measurements show that 3 is type-I phase-matching, with a moderate SHG response ca. 0.94 times that of KH2PO4. The cut-off edge of 3 is 242 nm, which suggests that 3 is a potential UV NLO material. Density functional theory calculations have been employed on 3 to rationalize its band structure and electron density as well as the density of states.",

author = "Chao Wu and Longhua Li and Junling Song and Gang Yang and Humphrey, {Mark G.} and Chi Zhang",

note = "Publisher Copyright: {\textcopyright} The Partner Organisations.",

year = "2017",

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doi = "10.1039/c7qi00001d",

language = "English",

volume = "4",

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journal = "Inorganic Chemistry Frontiers",

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T1 - Solvent-controlled syntheses of mixed-alkali-metal borates exhibiting UV nonlinear optical properties

AU - Wu, Chao

AU - Li, Longhua

AU - Song, Junling

AU - Yang, Gang

AU - Humphrey, Mark G.

AU - Zhang, Chi

PY - 2017/4

Y1 - 2017/4

N2 - The mixed-alkali-metal borates NaK(B5O8)(OH)·H2O (1), NaK6[(B4O5)(OH)4]3(OH)·C2H5OH (2) and Na0.33K1.67(B4O5)(OH)4·3H2O (3) have been solvothermally synthesized using various polar organic solvents. Compounds 1 and 2 crystallize in the centrosymmetric space groups P1 and R3c, respectively. The structure of 1 features a 2D-layered framework constructed by [B5O11]7- primary building units in the ab plane, extending to a 3D framework linked by K+ and Na+ cations, while the structure of 2 can be described as isolated [B4O9]6- primary building units connected by H-bonding interactions and K-O and Na-O bonds, forming a 3D supramolecular framework. Compound 3 crystallizes in the acentric space group P62c, and its UV nonlinear optical properties have been investigated for the first time. Second-harmonic generation (SHG) measurements show that 3 is type-I phase-matching, with a moderate SHG response ca. 0.94 times that of KH2PO4. The cut-off edge of 3 is 242 nm, which suggests that 3 is a potential UV NLO material. Density functional theory calculations have been employed on 3 to rationalize its band structure and electron density as well as the density of states.

AB - The mixed-alkali-metal borates NaK(B5O8)(OH)·H2O (1), NaK6[(B4O5)(OH)4]3(OH)·C2H5OH (2) and Na0.33K1.67(B4O5)(OH)4·3H2O (3) have been solvothermally synthesized using various polar organic solvents. Compounds 1 and 2 crystallize in the centrosymmetric space groups P1 and R3c, respectively. The structure of 1 features a 2D-layered framework constructed by [B5O11]7- primary building units in the ab plane, extending to a 3D framework linked by K+ and Na+ cations, while the structure of 2 can be described as isolated [B4O9]6- primary building units connected by H-bonding interactions and K-O and Na-O bonds, forming a 3D supramolecular framework. Compound 3 crystallizes in the acentric space group P62c, and its UV nonlinear optical properties have been investigated for the first time. Second-harmonic generation (SHG) measurements show that 3 is type-I phase-matching, with a moderate SHG response ca. 0.94 times that of KH2PO4. The cut-off edge of 3 is 242 nm, which suggests that 3 is a potential UV NLO material. Density functional theory calculations have been employed on 3 to rationalize its band structure and electron density as well as the density of states.

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DO - 10.1039/c7qi00001d

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JO - Inorganic Chemistry Frontiers

JF - Inorganic Chemistry Frontiers

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ER -

Solvent-controlled syntheses of mixed-alkali-metal borates exhibiting UV nonlinear optical properties

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