Noncentrosymmetric Cubic Cyanurate K6Cd3(C3N3O3)4 Containing Isolated Planar π-Conjugated (C3N3O3)3- Groups

Mingjun Xia; Molin Zhou; Fei Liang; Xianghe Meng; Jiyong Yao; Zheshuai Lin; Rukang Li

doi:10.1021/acs.inorgchem.7b02860

Noncentrosymmetric Cubic Cyanurate K₆Cd₃(C₃N₃O₃)₄ Containing Isolated Planar π-Conjugated (C₃N₃O₃)^3- Groups

Inorg Chem. 2018 Jan 2;57(1):32-36. doi: 10.1021/acs.inorgchem.7b02860. Epub 2017 Dec 13.

Authors

Mingjun Xia¹, Molin Zhou^{1

2}, Fei Liang^{1

2}, Xianghe Meng^{1

2}, Jiyong Yao¹, Zheshuai Lin^{1

2}, Rukang Li^{1

2}

Affiliations

¹ Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, China.
² University of Chinese Academy of Sciences , Beijing 100190, China.

PMID: 29235854
DOI: 10.1021/acs.inorgchem.7b02860

Abstract

Single crystals of K₆Cd₃(C₃N₃O₃)₄ (1) were successfully grown via a solid-state cyclotrimerization reaction method from CdCl₂ and KOCN. To our best knowledge, it is the first inorganic compound containing isolated six-membered-ring (6-MR) anionic groups that crystallizes in the cubic system. In the structure, the basic 6-MR anionic unit is a planar π-conjugated (C₃N₃O₃)^3- group that is isoelectronic with the (B₃O₆)^3- group, as observed in the benchmark nonlinear-optical (NLO) crystal β-BaB₂O₄ with strong second-harmonic-generation response. In addition, the electronic structure and linear-optical and NLO properties for 1 were also investigated by the first-principles calculation. The NLO coefficient (d₁₄ = 1.17 pm/V) of 1 is about 3 times that of KH₂PO₄.