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钡银铟硫（Ba2AgInS4）和钡镁镓硒（Ba4MGa5Se12，M=Ag，Li）的合成、结构和光学性质。

Ba2AgInS4 and Ba4MGa5Se12 (M = Ag, Li): syntheses, structures, and optical properties.

机构信息

Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, 100190, PR China.

出版信息

Dalton Trans. 2012 Feb 28;41(8):2272-6. doi: 10.1039/c2dt11895e. Epub 2012 Jan 3.

DOI:10.1039/c2dt11895e
PMID:22214992
Abstract

The first two members in alkaline-earth/group XI/group XIII/chalcogen system, namely Ba(2)AgInS(4) and Ba(4)AgGa(5)Se(12), were synthesized along with a Li analogue Ba(4)LiGa(5)Se(12). Ba(2)AgInS(4) crystallizes in space group P2(1)/c. It contains AgInS(4) layers built from AgS(3) triangles and InS(4) tetrahedra with Ba(2+) cations inserted between the layers. Ba(4)AgGa(5)Se(12) and Ba(4)LiGa(5)Se(12) adopt two closely-related structure types in space group P4[combining macron]2(1)c with structural difference originating from the different positions of Ag and Li in them. The three-dimensional framework in Ba(4)AgGa(5)Se(12) is composed of GaSe(4) tetrahedra with the Ba and Ag atoms occupying the large and small channels respectively, whereas that in Ba(4)LiGa(5)Se(12) is built from LiSe(4) and GaSe(4) tetrahedra with channels to accommodate the Ba atoms. As deduced from the diffuse reflectance spectra measurement, the optical band gaps were 2.32 (2) eV, 2.52 (2) eV, and 2.65 (2) eV for Ba(2)AgInS(4), Ba(4)AgGa(5)Se(12), and Ba(4)LiGa(5)Se(12), respectively.

摘要

碱土族/第 XI 族/第 XIII 族/硫族元素体系中的前两个成员，即 Ba(2)AgInS(4)和 Ba(4)AgGa(5)Se(12)，以及它们的 Li 类似物 Ba(4)LiGa(5)Se(12)被成功合成。Ba(2)AgInS(4)属于空间群 P2(1)/c。它由 AgS(3)三角形和 InS(4)四面体组成的 AgInS(4)层构成，Ba(2+)阳离子位于层间。Ba(4)AgGa(5)Se(12)和 Ba(4)LiGa(5)Se(12)采用两种密切相关的结构类型，空间群为 P4[combining macron]2(1)c，结构差异源于 Ag 和 Li 在其中的不同位置。Ba(4)AgGa(5)Se(12)的三维骨架由 GaSe(4)四面体组成，Ba 和 Ag 原子分别占据大、小通道，而 Ba(4)LiGa(5)Se(12)的骨架由 LiSe(4)和 GaSe(4)四面体组成，通道可容纳 Ba 原子。根据漫反射光谱测量，Ba(2)AgInS(4)、Ba(4)AgGa(5)Se(12)和 Ba(4)LiGa(5)Se(12)的光学带隙分别为 2.32(2)eV、2.52(2)eV 和 2.65(2)eV。

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