Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides
文献类型：期刊论文
| 作者 | Wang, Ruiqi1,2; Zhang, Xian1,2; He, Jianqiao3,4; Bu, Kejun3,4; Zheng, Chong5; Lin, Jianhua1,2; Huang, Fuqiang1,2,3,4 |
| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2018-02-05 |
| 卷号 | 57期号:3页码:1449-1454 |
| ISSN号 | 0020-1669 |
| DOI | 10.1021/acs.inorgchem.7b02812 |
| 英文摘要 | Six isostructural antiperovskite-derived chalcohalides, Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I), crystallizing in the space group Pnma, have been synthesized by solid-state reactions. The crystal structure features a 3D framework with the [XBa5](9+) disordered square pyramids as building blocks and [MQ(3)](3-) units filling the interspace. [XBa5](9+) disordered square pyramids are edge-sharing along [OM], derived from, the fusing of the two pyramids in octahedral [XBa6](11+). Surprisingly, Ba2AsS3X (X = Cl, Br, I) show almost the same optical band gap of 2.80 eV, and Ba2AsSe3X (X = Br, I) also have a similar band gap of 2.28 eV. The optical band gap of Ba2SbS3I is 2.64 eV. First-principles calculations reveal that the optical absorption is attributed to the transitions between Q np at the valence band maximum (VBM) and M np-Q np at the zonthiction band minimum (CBM). These compounds also possess interesting photoluminescence properties with splitting emission peaks on excitation at 200 nm. |
| 语种 | 英语 |
| WOS记录号 | WOS:000424730800058 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/45585]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lin, Jianhua; Huang, Fuqiang |
| 作者单位 | 1.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 2.Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Ceram, CAS Key Lab Mat Energy Convers, Shanghai 200050, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 5.Northern Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA |
| 推荐引用方式 GB/T 7714 | Wang, Ruiqi,Zhang, Xian,He, Jianqiao,et al. Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides[J]. INORGANIC CHEMISTRY,2018,57(3):1449-1454. |
| APA | Wang, Ruiqi.,Zhang, Xian.,He, Jianqiao.,Bu, Kejun.,Zheng, Chong.,...&Huang, Fuqiang.(2018).Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides.INORGANIC CHEMISTRY,57(3),1449-1454. |
| MLA | Wang, Ruiqi,et al."Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides".INORGANIC CHEMISTRY 57.3(2018):1449-1454. |
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来源：化学研究所
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