Quaternary Sulfide Ba6Zn6ZrS14: Synthesis, Crystal Structure, Band Structure, and Multiband Physical Properties
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
Search for more papers by this authorDepartment CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (P.R. China)
Search for more papers by this authorBeijing 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
Search for more papers by this authorBeijing 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
Search for more papers by this authorCorresponding Author
E-mail address: czheng@niu.edu
Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
Search for more papers by this authorBeijing 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
Search for more papers by this authorBeijing 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
Search for more papers by this authorCorresponding Author
E-mail address: huangfq@pku.edu.cn
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
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
Search for more papers by this authorCorresponding Author
E-mail address: jhlin@pku.edu.cn
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
Department CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (P.R. China)
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
Search for more papers by this authorBeijing 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
Search for more papers by this authorDepartment CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (P.R. China)
Search for more papers by this authorBeijing 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
Search for more papers by this authorBeijing 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
Search for more papers by this authorCorresponding Author
E-mail address: czheng@niu.edu
Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
Search for more papers by this authorBeijing 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
Search for more papers by this authorBeijing 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
Search for more papers by this authorCorresponding Author
E-mail address: huangfq@pku.edu.cn
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
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
Search for more papers by this authorCorresponding Author
E-mail address: jhlin@pku.edu.cn
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
Department CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (P.R. China)
Chong Zheng, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115 (USA), Fax: 001‐815‐753‐4802
Jianhua Lin, 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
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
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Abstract
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 I 4/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 D 2h ‐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(3p6)→Zr(4d0) transitions due to the splitting of the Zr 4d orbitals in the D 4h 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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