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New layered iron sulfide NaFe(1.6)S2: synthesis and characterization
Xiaofang Lai1, Xiaolong Chen, Shifeng Jin
1Research & Development Center for Functional Crystals, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , P.O. Box 603, Beijing 100190, China.
Abstract:
Na was intercalated between [Fe2S2] layers for the first time, giving a novel compound NaFe(1.6)S2. This material adopts a CaAl2Si2-type structure with ~20% iron vacancies and represents the first layered compound in a ternary Na-M-X (M = Fe, Co, Ni; X = S, Se) system. First-principles calculations reveal that phonon dynamics is an important factor for it to prefer the CaAl2Si2-type rather than the ThCr2Si2-type structure. It features a magnetic transition at 205 K and is a narrow-band-gap semiconductor.
