Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Ji, Bingheng; Wu, Kui; Chen, Yunhua; Wang, Fei; Rossini, Aaron J.; Zhang, Bingbing; Wang, Jian

doi:10.1021/acs.inorgchem.1c03773

Title: Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Journal Article · 25 January 2022 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.1c03773 · OSTI ID:1868461

Ji, Bingheng ^[1];

^[2]; Chen, Yunhua ^[3];

^[4];

^[3]; Zhang, Bingbing ^[2];

^[1]

Wichita State Univ., Wichita, KS (United States)
Hebei Univ., Baoding (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Missouri State Univ., Springfield, MO (United States)

Seven acentric sulfides Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba₆Ag₄Sn₄S₁₆ structure type. The Sn-containing compound exhibits high structural similarity to Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba₆(Cu_2.9Sn_0.4)Sn₄S₁₆ were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba₆(Cu_2.9Sn_0.4)Sn₄S₁₆. The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba₆(Cu_1.9Zn_1.1)Sn₄S₁₆ possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. Here, a density functional theory calculation revealed that CuS₄ and SnS₄ tetrahedra significantly contribute to the SHG response in Ba₆(Cu₂Mg)Sn₄S₁₆, which also confirmed that CuS₄ tetrahedra are crucial for the stability and optical properties of the Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1868461

Report Number(s):: IS-J 10,789

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 5 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Transition metals

CSD 2115184: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900r3 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115185: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900s4 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115186: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900t5 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115187: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900v6 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115188: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900w7 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115189: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900x8 The current record is supplemented by this dataset	dataset	January 2022
CSD 2115190: Experimental Crystal Structure Determination Bingheng, Ji,; Kui, Wu,; Yunhua, Chen, https://doi.org/10.25505/fiz.icsd.cc2900y9 The current record is supplemented by this dataset	dataset	January 2022

Title: Ba6(CuxZy)Sn4S16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

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Title: Ba₆(Cu_xZ_y)Sn₄S₁₆ (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties