Synthesis， Crystal Structure and Birefringence Properties of Silver Cluster Compound Ag3B6O10I

doi:10.19894/j.issn.1000-0518.220225

Chinese Journal of Applied Chemistry ›› 2023, Vol. 40 ›› Issue (2): 229-235.DOI: 10.19894/j.issn.1000-0518.220225

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Synthesis， Crystal Structure and Birefringence Properties of Silver Cluster Compound Ag₃B₆O₁₀I

Zhi-Peng DU, Yang ZHOU, San-Gen ZHAO()

State Key Laboratory of Structural Chemistry，Fujian Institute of Research on the Structure of Matter，Chinese Academy of Sciences，Fuzhou 350002，China

Received:2022-06-26 Accepted:2022-09-04 Published:2023-02-01 Online:2023-02-27
Contact: San-Gen ZHAO
About author:zhaosangen@fjirsm.ac.cn
Supported by:
the National Natural Science Foundation of China(22122507);the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences(ZDBS-LY-SLH024);the National Key Research and Development Program of China(2019YFA0210400)

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Abstract

Abstract:

Birefringent crystals that can modulate the polarization of light play a significant role in modern optical devices including polarizing microscopes， optical isolators， and achromatic quarter-wave plates. Here we report a new silver cluster compound， Ag₃B₆O₁₀I， which features a three-dimensional pore structure formed by the connection of ［B₆O₁₀］^2- fundamental structural units， with the Ag₃I triangular pyramidal located in the pores. This structure with ［B₆O₁₀］^2- as the basic unit is reported in silver cluster borate for the first time. This compound crystallizes in the Pnma （No.62） space group with a=1.2741（3） nm， b=0.97378（19） nm， c=0.83971（17） nm. It is a non-congruent melting compound and can be stable below 963 K. Notably， Ag₃B₆O₁₀I has a wide band gap （>3.1 eV）， and exhibits a large linear optical response， that is， birefringence of Δn=0.031 at the wavelength of 550 nm. Moreover， the structure-property relationships in Ag₃B₆O₁₀I are analyzed by first-principles calculations. This work suggests new possibilities for the design and fabrication of advanced birefringent crystals using the silver cluster.

Key words: Borates, Silver cluster, Crystal structure, Birefringence, First-principles calculations

CLC Number:

O611.6

Zhi-Peng DU, Yang ZHOU, San-Gen ZHAO. Synthesis， Crystal Structure and Birefringence Properties of Silver Cluster Compound Ag₃B₆O₁₀I[J]. Chinese Journal of Applied Chemistry, 2023, 40(2): 229-235.

Figures/Tables 4

Fig.1 Crystal structure of Ag3B6O10I： B6O10 unit （A）， Ag3I silver cluster （B） and Three-dimensional porous structure （Sky blue polyhedron represent Ag3I silver cluster. Ag—O bonds omitted for clarity）（C）

Fig.2 TG-DTA curves of Ag3B6O10I （A） and experimental and calculated XRD patterns of Ag3B6O10I （B）

Fig.3 Birefringence measurement on the Ag3B6O10I crystal. Original interference color of the Ag3B6O10I crystal under orthogonal polarized light （A）； The Ag3B6O10I crystal under complete extinction （B）； The thickness of the selected Ag3B6O10I crystal plate （C）

Fig.4 Electronic band structure of Ag3B6O10I （A）， DOS （density of states） and partial DOS of Ag3B6O10I （B）， the highest occupied molecular orbitals of Ag3B6O10I （C） and the lowest unoccupied molecular orbitals of Ag3B6O10I （D）

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Synthesis， Crystal Structure and Birefringence Properties of Silver Cluster Compound Ag₃B₆O₁₀I

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