K2MM'3Se6 (M = Cu, Ag; M' = Ga, In), a new series of metal chalcogenides with chain-sublayer-chain slabs: ∞1[M'Se4]-∞2[(MSe4)(M'Se4)]-∞1[M'Se4]
K2MM'3Se6 (M = Cu, Ag; M' = Ga, In), a new series of metal chalcogenides with chain-sublayer-chain slabs: ∞1[M'Se4]-∞2[(MSe4)(M'Se4)]-∞1[M'Se4]
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DOI：
10.1021/ic025936i
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发表时间：
2003-01
影响因子：
4.6
通讯作者：
Hong-Wei Ma;G. Guo;Ming‐Sheng Wang;Guo-wei Zhou;Shan-Huo Lin;Z. Dong;Jin-shun Huang
中科院分区：
文献类型：
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作者：
Hong-Wei Ma;G. Guo;Ming‐Sheng Wang;Guo-wei Zhou;Shan-Huo Lin;Z. Dong;Jin-shun Huang
采用反应助熔剂法合成了一系列新型的同结构金属硫属化合物K2 CuIn 3Se 6（1）、K2 CuGa 3Se 6（2）和K2 AgIn 3Se 6（3），并对其结构进行了表征.化合物1、2和3均属于单斜晶系，空间群C2/c，晶胞中有8个分子式单元：a = 11.445（2）A，B = 11.495（2）A，c = 21.263（4）A，β = 97.68（3）°，V = 2772（1）A3，R1/wR 2 = 0.0676/0.1652; a = 11.031（2）A，B = 11.050（4）A，c = 20.808（7）A，β = 97.71（2）°，V = 2513（1）A3，R1/wR2 = 0.0301/0.0511; a = 11.633（1）A，B = 11.587（1）A，c = 21.355（1）A，β = 98.010（8）°，V = 2850.4（4）A3，R1/wR2 = 0.0471/0.0732。这些同构化合物的特征在于链-亚层-链板结构。子层由交替的共角混合金属四面体组成，并被平行的共角四面体链夹在中间。化合物1、2和3的光学吸收光谱分别显示了1.68、1.72和1.64 eV的锐光学带隙，说明化合物1、2和3具有较强的光学带隙。
A new series of novel isostructural metal chalcogenides, K2CuIn3Se6 (1), K2CuGa3Se6 (2), and K2AgIn3Se6 (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, β = 97.68(3)°, V = 2772(1) A3, R1/wR2 = 0.0676/0.1652 for 1; a = 11.031(2) A, b = 11.050(4) A, c = 20.808(7) A, β = 97.71(2)°, V = 2513(1) A3, R1/wR2 = 0.0301/0.0511 for 2; and a = 11.633(1) A, b = 11.587(1) A, c = 21.355(1) A, β = 98.010(8)°, V = 2850.4(4) A3, 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, suggesti...