Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides

doi:10.1021/acs.inorgchem.7b02812

	Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba(2)MQ(3)X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides
	Wang, Ruiqi 1; Zhang, Xian 1; He, Jianqiao 2,3; Bu, Kejun 2,3; Zheng, Chong 4; Lin, Jianhua 1; Huang, Fuqiang 1,2,3
刊名	INORGANIC CHEMISTRY
	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
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000424730800058
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).
内容类型	期刊论文
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.