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K(2)MM'(3)Se(6)（M = 铜，银；M' = 镓，铟），一系列具有链-亚层-链板层的新型金属硫族化合物：（无穷）(1)[M'Se(4)]-（无穷）(2)[(MSe(4))(M'Se(4))]-（无穷）(1)[M'Se(4)]

K(2)MM'(3)Se(6) (M = Cu, Ag; M' = Ga, In), A new series of metal chalcogenides with chain-sublayer-chain slabs: (infinity)(1)[M'Se(4)]-(infinity)(2)[(MSe(4))(M'Se(4))]-(infinity)(1)[M'Se(4)].

作者信息

Ma Hong-Wei, Guo Guo-Cong, Wang Ming-Sheng, Zhou Guo-Wei, Lin Shan-Hou, Dong Zhen-Chao, Huang Jin-Shun

机构信息

State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China.

出版信息

Inorg Chem. 2003 Feb 24;42(4):1366-70. doi: 10.1021/ic025936i.

DOI:10.1021/ic025936i
PMID:12588176
Abstract

A new series of novel isostructural metal chalcogenides, K(2)CuIn(3)Se(6) (1), K(2)CuGa(3)Se(6) (2), and K(2)AgIn(3)Se(6) (3), were obtained by a reactive flux technique and structurally characterized. Compounds 1, 2, and 3 crystallize in the space group C2/c of the monoclinic system with eight formula units in a cell: a = 11.445(2) A, b = 11.495(2) A, c = 21.263(4) A, beta = 97.68(3) degrees, V = 2772(1) A(3), R1/wR2 = 0.0676/0.1652 for 1; a = 11.031(2) A, b = 11.050(4) A, c = 20.808(7) A, beta = 97.71(2) degrees, V = 2513(1) A(3), R1/wR2 = 0.0301/0.0511 for 2; and a = 11.633(1) A, b = 11.587(1) A, c = 21.355(1) A, beta = 98.010(8) degrees, V = 2850.4(4) A(3), R1/wR2 = 0.0471/0.0732 for 3. These isostructural compounds are characterized by a chain-sublayer-chain slab structure. The sublayer, composed of alternative corner-sharing mixed-metal tetrahedra, is sandwiched by parallel corner-sharing tetrahedral chains. Optical absorption spectra of compounds 1, 2, and 3 reveal the presence of a sharp optical gap of 1.68, 1.72, and 1.64 eV, respectively, suggesting that these materials are semiconductors and suitable for efficient absorption of solar radiation in solar cell applications. IR spectra show no obvious absorption in the range 800-4000 cm(-)(1).

摘要

通过反应熔剂法获得了一系列新的具有新颖等结构的金属硫族化合物，K₂CuIn₃Se₆（1）、K₂CuGa₃Se₆（2）和K₂AgIn₃Se₆（3），并对其进行了结构表征。化合物1、2和3在单斜晶系的C2/c空间群中结晶，晶胞中有八个化学式单元：对于1，a = 11.445(2) Å，b = 11.495(2) Å，c = 21.263(4) Å，β = 97.68(3)°，V = 2772(1) ų，R1/wR2 = 0.0676/0.1652；对于2，a = 11.031(2) Å，b = 11.050(4) Å，c = 20.808(7) Å，β = 97.71(2)°，V = 2513(1) ų，R1/wR2 = 0.0301/0.0511；对于3，a = 11.633(1) Å，b = 11.587(1) Å，c = 21.355(1) Å，β = 98.010(8)°，V = 2850.4(4) ų，R1/wR2 = 0.0471/0.0732。这些等结构化合物的特征在于链 - 亚层 - 链板结构。由交替的共角混合金属四面体组成的亚层夹在平行的共角四面体链之间。化合物1、2和3的光吸收光谱分别显示出1.68、1.72和1.64 eV的尖锐光学带隙，这表明这些材料是半导体，适用于太阳能电池应用中高效吸收太阳辐射。红外光谱在800 - 4000 cm⁻¹范围内没有明显吸收。

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