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Download Hi-Res ImageDownload to MS-PowerPointCite This:Inorg. Chem. 2018, 57, 3, 1449-1454
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Synthesis, Structure, and Optical Properties of Antiperovskite-Derived Ba2MQ3X (M = As, Sb; Q = S, Se; X = Cl, Br, I) Chalcohalides

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† 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, People’s Republic of China
‡ CAS Key Laboratory of Materials for Energy Conversion and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, People’s Republic of China
§ Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115, United States
*E-mail for J.L.: [email protected]
*E-mail for F.H.: [email protected]
Cite this: Inorg. Chem. 2018, 57, 3, 1449–1454
Publication Date (Web):January 8, 2018
https://doi.org/10.1021/acs.inorgchem.7b02812
Copyright © 2018 American Chemical Society
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Abstract

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Six isostructural antiperovskite-derived chalcohalides, Ba2MQ3X (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 [MQ3]3– units filling the interspace. [XBa5]9+ disordered square pyramids are edge-sharing along [010], 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 conduction band minimum (CBM). These compounds also possess interesting photoluminescence properties with splitting emission peaks on excitation at 200 nm.

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.inorgchem.7b02812.

  • XRD, SEM, EDS, bond lengths and angles, and electronic structures (PDF)

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Cited By

This article is cited by 7 publications.

  1. Yu Chu, Kui Wu, Xin Su, Jian Han, Zhihua Yang, Shilie Pan. Intriguing Structural Transition Inducing Variable Birefringences in ABa2MS4Cl (A = Rb, Cs; M = Ge, Sn). Inorganic Chemistry 2018, 57 (18) , 11310-11313. https://doi.org/10.1021/acs.inorgchem.8b01788
  2. Meng-Yue Li, Yu-Xiao Zhang, Hua Lin, Zuju Ma, Xin-Tao Wu, Qi-Long Zhu. Combined experimental and theoretical investigations of Ba 3 GaS 4 I: interesting structural transformation originated from halogen substitution. Dalton Transactions 2019, 48 (47) , 17588-17593. https://doi.org/10.1039/C9DT04033A
  3. Mengjia Luo, Kejun Bu, Yiting Liu, Ruiqi Wang, Xian Zhang, Chong Zheng, Qingyuan Jin, Xiaolei Zhang, Fuqiang Huang. Synthesis, crystal structure, and optical properties of Ba2SbO2SX (X = Br, I) oxy-chalcohalides. Journal of Solid State Chemistry 2019, 278 , 120811. https://doi.org/10.1016/j.jssc.2019.06.016
  4. Abudukadi Tudi, Shujuan Han, Ailijiang Abudurusuli, Haohai Yu, Zhihua Yang, Shilie Pan. Structural modulation induced by M IIIA metals in Ba 3 MQ 4 X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis. Dalton Transactions 2019, 48 (33) , 12713-12719. https://doi.org/10.1039/C9DT01833F
  5. Yanjun Li, Dan Zhang, Lili Liu, Weiguo Zhang, Jiang Zhang, Ye Cong, Xuanke Li, P. Shiv Halasyamani. Cs 2 CdV 2 O 6 Cl 2 and Cs 3 CdV 4 O 12 Br: two new non-centrosymmetric oxyhalides containing d 0 and d 10 cations and exhibiting second harmonic generation activity. Dalton Transactions 2019, 48 (28) , 10642-10651. https://doi.org/10.1039/C9DT02099C
  6. Sheng-Ping Guo, Yang Chi, Huai-Guo Xue. SnI 4 ⋅(S 8 ) 2 : A Novel Adduct-Type Infrared Second-Order Nonlinear Optical Crystal. Angewandte Chemie 2018, 130 (36) , 11714-11717. https://doi.org/10.1002/ange.201803482
  7. Sheng‐Ping Guo, Yang Chi, Huai‐Guo Xue. SnI 4 ⋅(S 8 ) 2 : A Novel Adduct‐Type Infrared Second‐Order Nonlinear Optical Crystal. Angewandte Chemie International Edition 2018, 57 (36) , 11540-11543. https://doi.org/10.1002/anie.201803482

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