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; Zhang, Xian1; He, Jianqiao2,3; Bu, Kejun2,3; Zheng, Chong4; Lin, Jianhua1; Huang, Fuqiang1,2,3 |
| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2018 |
| 卷号 | 57期号:3页码:1449 |
| 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. |
| 学科主题 | Chemistry, Inorganic & Nuclear |
| WOS记录号 | WOS:000424730800058 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | This work was financially supported by the Innovation Program of the CAS (Grant KJCX2-EW-W11), "Strategic Priority Research Program (B)" of the Chinese Academy of Sciences (Grants XDB04040200), NSF of China (Grants 91122034, 51125006, 51202279, 61376056, and 21201012), and Science and Technology Commission of Shanghai (Grant 12XD1406800). ; This work was financially supported by the Innovation Program of the CAS (Grant KJCX2-EW-W11), "Strategic Priority Research Program (B)" of the Chinese Academy of Sciences (Grants XDB04040200), NSF of China (Grants 91122034, 51125006, 51202279, 61376056, and 21201012), and Science and Technology Commission of Shanghai (Grant 12XD1406800). |
| 源URL | [http://ir.sic.ac.cn/handle/331005/24499]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 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. |
| 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. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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