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 journalArticlepeer-review

    21 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)692-700
    Number of pages9
    JournalInorganic Chemistry Frontiers
    Volume4
    Issue number4
    DOIs
    Publication statusPublished - Apr 2017

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