Explorations of a series of second order nonlinear optical materials based on monovalent metal gold(III) iodates

Chao Huang; Chun-Li Hu; Xiang Xu; Bing-Ping Yang; Jiang-Gao Mao

doi:10.1021/ic401891f

Explorations of a series of second order nonlinear optical materials based on monovalent metal gold(III) iodates

Inorg Chem. 2013 Oct 7;52(19):11551-62. doi: 10.1021/ic401891f. Epub 2013 Sep 16.

Authors

Chao Huang¹, Chun-Li Hu, Xiang Xu, Bing-Ping Yang, Jiang-Gao Mao

Affiliation

¹ State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences , Fuzhou 350002, People's Republic of China.

PMID: 24040785
DOI: 10.1021/ic401891f

Abstract

The syntheses, crystal structures, and characterizations of a series of monovalent metal gold(III) iodates, namely, α-NaAu(IO3)4, β-NaAu(IO3)4, RbAu(IO3)4, α-CsAu(IO3)4, β-CsAu(IO3)4, and AgAu(IO3)4 are reported. Their structures feature Au(IO3)4(-) anions that are separated by alkali metal ions or silver(I) ions. The Au(IO3)4(-) anions in the polar α-NaAu(IO3)4, RbAu(IO3)4, and α-CsAu(IO3)4 are polar with all four iodate groups being located only above (or below) the AuO4 square plane (cis- configuration). α-NaAu(IO3)4, RbAu(IO3)4, and α-CsAu(IO3)4 display moderate strong Second-Hamonic Generation (SHG) responses of 1.17 ×, 1.33 ×, and 1.17 × KTP (KTiOPO4), respectively, and all three materials are type-I phase-matchable. The Au(IO3)4(-) anions in centrysymmetric β-NaAu(IO3)4, β-CsAu(IO3)4, and AgAu(IO3)4 are nonpolar with the four iodate groups of the Au(IO3)4(-) anion being located both above and below the AuO4 square plane (trans- configuration). IR and UV spectra, luminescent and ferroelectric properties have also been measured. Theoretical calculations of their optical properties based on density functional theory (DFT) methods were performed by using the CASTEP total-energy code.