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Quaternary sulfide Ba6Zn6ZrS14: synthesis, crystal structure, band structure, and multiband physical properties. 2014

Xian Zhang, and Jianqiao He, and Wei Chen, and Ketian Zhang, and Chong Zheng, and Junliang Sun, and Fuhui Liao, and Jianhua Lin, and Fuqiang Huang
Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (P.R. China), Fax: (+86) 10-62758225.

Ba6Zn6ZrS14 was synthesized by a traditional salt-melt method with KI as flux. The pale yellow crystals of Ba6Zn6ZrS14 crystallize in the tetragonal space group I4/mcm with a=16.3481 (4) Å and c=9.7221(6) Å. The structure features unique one-dimensional parallel [Zn6S9](6-) and [ZrS5](6-) straight chains. The D2h-symmetric [Zn6S9](6-) cluster serves as the building block of the [Zn6S9](6-) chains. A powder sample was investigated by X-ray diffraction, optical absorption, and photoluminescence measurements. The compound shows multiple-absorption character with three optical absorption edges around 1.78, 2.50, and 2.65 eV, respectively, which are perfectly consistent with the results of first-principles calculations. Analysis of the density of states further revealed that the three optical absorption bands are attributable to the three S(3p(6))→Zr(4d(0)) transitions due to the splitting of the Zr 4d orbitals in the D4h crystal field. The multiband nature of Ba6Zn6ZrS14 also results in photocatalytic activity under visible-light irradiation and three band-edge emissions.

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