Abstract
A new compound NaIn3S5 has been obtained in the CaS–In2S3/NaBr system via a reactive flux method. NaIn3S5 crystallizes in the orthorhombic space group Pbam (No. 55) with a=12.4963(8)Å, b=16.0811(10)Å, c=3.8041(2)Å, and Z=4. The NaIn3S5 structure is characterized by a three dimensional framework consisting of interconnected tripartite-octahedral [In3S8]∞1 infinite chains, with Na+ cations residing in the one-dimensional channels along the c direction defined by S(1), S(2), S(3) and S(4) atoms. The optical reflectance measurement shows a band gap of 2.18eV for NaIn3S5. Electronic structure calculation by the CASTEP code not only indicates that NaIn3S5 is an indirect band gap semiconductor, but also explains why its experimental band gap is close to that of β-In2S3.
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