ic025936i_si_001.cif (16.46 kB)
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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posted on 2003-01-24, 00:00 authored by Hong-Wei Ma, Guo, Ming-Sheng Wang, GuoZhou, Shan-Hou Lin, Zhen-Chao Dong, Jin-Shun HuangA 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) Å, b = 11.495(2) Å,
c = 21.263(4) Å, β = 97.68(3)°, V = 2772(1) Å3, R1/wR2 = 0.0676/0.1652 for 1; a = 11.031(2) Å, b = 11.050(4)
Å, c = 20.808(7) Å, β = 97.71(2)°, V = 2513(1) Å3, R1/wR2 = 0.0301/0.0511 for 2; and a = 11.633(1) Å, b =
11.587(1) Å, c = 21.355(1) Å, β = 98.010(8)°, V = 2850.4(4) Å3, 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.
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formula units1.64 eVK 2 AgIn 3 Se 6isostructural compoundsCompounds 1K 2 CuIn 3 Se 6MMOptical absorption spectracorner-sharing tetrahedral chainsalternative corner-sharing mixed-metal tetrahedracell applicationsnovel isostructural metal chalcogenidesreactive flux techniquecompounds 1New SeriesMetal ChalcogenidesIR spectra show
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