Alkali metal-alkaline earth metal borate crystal LiBa3(OH)(B9O16)[B(OH)4] as a new deep-UV nonlinear optical material

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

doi:10.1039/c6tc02306a

Alkali metal-alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material

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

^*Corresponding author for this work

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

29 Citations (Scopus)

Abstract

A new noncentrosymmetric alkali metal-alkaline earth metal borate with the formula LiBa₃(OH)(B₉O₁₆)[B(OH)₄] has been synthesized using a convenient hydrothermal method. The structure features a three-dimensional zeolite-like framework and consists of a [B₉O₁₉(OH)]^12- primary building unit with 6-membered-ring channels along the c-axis. The Ba dications and [B(OH)₄]^- anions are encapsulated in the 6-membered-ring channels, while the Li cations are located between two adjacent [B₉O₁₉(OH)]^12- clusters. Second-harmonic generation (SHG) measurements show that LiBa₃(OH)(B₉O₁₆)[B(OH)₄] is type-I phase-matching, with SHG response ca. 1.2 times that of KH₂PO₄. In addition, it exhibits a wide transparency range with a short UV cut-off edge (<200 nm), suggesting that LiBa₃(OH)(B₉O₁₆)[B(OH)₄] is a potential deep-UV nonlinear optical material. Density functional theory calculations were employed to rationalize the band structure and density of states as well as the electron density.

Original language	English
Pages (from-to)	8189-8196
Number of pages	8
Journal	Journal of Materials Chemistry C
Volume	4
Issue number	35
DOIs	https://doi.org/10.1039/c6tc02306a
Publication status	Published - 2016

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title = "Alkali metal-alkaline earth metal borate crystal LiBa3(OH)(B9O16)[B(OH)4] as a new deep-UV nonlinear optical material",

abstract = "A new noncentrosymmetric alkali metal-alkaline earth metal borate with the formula LiBa3(OH)(B9O16)[B(OH)4] has been synthesized using a convenient hydrothermal method. The structure features a three-dimensional zeolite-like framework and consists of a [B9O19(OH)]12- primary building unit with 6-membered-ring channels along the c-axis. The Ba dications and [B(OH)4]- anions are encapsulated in the 6-membered-ring channels, while the Li cations are located between two adjacent [B9O19(OH)]12- clusters. Second-harmonic generation (SHG) measurements show that LiBa3(OH)(B9O16)[B(OH)4] is type-I phase-matching, with SHG response ca. 1.2 times that of KH2PO4. In addition, it exhibits a wide transparency range with a short UV cut-off edge (<200 nm), suggesting that LiBa3(OH)(B9O16)[B(OH)4] is a potential deep-UV nonlinear optical material. Density functional theory calculations were employed to rationalize the band structure and density of states as well as the electron density.",

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

note = "Publisher Copyright: {\textcopyright} 2016 The Royal Society of Chemistry.",

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language = "English",

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AU - Wu, Chao

AU - Song, Junling

AU - Li, Longhua

AU - Humphrey, Mark G.

AU - Zhang, Chi

PY - 2016

Y1 - 2016

N2 - A new noncentrosymmetric alkali metal-alkaline earth metal borate with the formula LiBa3(OH)(B9O16)[B(OH)4] has been synthesized using a convenient hydrothermal method. The structure features a three-dimensional zeolite-like framework and consists of a [B9O19(OH)]12- primary building unit with 6-membered-ring channels along the c-axis. The Ba dications and [B(OH)4]- anions are encapsulated in the 6-membered-ring channels, while the Li cations are located between two adjacent [B9O19(OH)]12- clusters. Second-harmonic generation (SHG) measurements show that LiBa3(OH)(B9O16)[B(OH)4] is type-I phase-matching, with SHG response ca. 1.2 times that of KH2PO4. In addition, it exhibits a wide transparency range with a short UV cut-off edge (<200 nm), suggesting that LiBa3(OH)(B9O16)[B(OH)4] is a potential deep-UV nonlinear optical material. Density functional theory calculations were employed to rationalize the band structure and density of states as well as the electron density.

AB - A new noncentrosymmetric alkali metal-alkaline earth metal borate with the formula LiBa3(OH)(B9O16)[B(OH)4] has been synthesized using a convenient hydrothermal method. The structure features a three-dimensional zeolite-like framework and consists of a [B9O19(OH)]12- primary building unit with 6-membered-ring channels along the c-axis. The Ba dications and [B(OH)4]- anions are encapsulated in the 6-membered-ring channels, while the Li cations are located between two adjacent [B9O19(OH)]12- clusters. Second-harmonic generation (SHG) measurements show that LiBa3(OH)(B9O16)[B(OH)4] is type-I phase-matching, with SHG response ca. 1.2 times that of KH2PO4. In addition, it exhibits a wide transparency range with a short UV cut-off edge (<200 nm), suggesting that LiBa3(OH)(B9O16)[B(OH)4] is a potential deep-UV nonlinear optical material. Density functional theory calculations were employed to rationalize the band structure and density of states as well as the electron density.

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Alkali metal-alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material

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