Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(Cdl(6))

	Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(Cdl(6))
	J. P. Zou ; Y. Li ; Z. J. Zhang ; G. C. Guo ; X. Liu ; M. S. Wang ; L. Z. Cai ; Y. B. Lu ; J. S. Huang
刊名	Inorganic Chemistry
	2007-09
卷号	46 期号:18 页码:7321-7325
关键词	p-d hybridization electronic-structure supramolecular complexes optical-properties cadmium iodide salt-inclusion chalcopyrite semiconductors magnetic-field br cl
ISSN号	0020-1669
中文摘要	A new, quaternary mercury and cadmium pnictidehalide semiconductor (Hg6Sb4)(CdI6) (1) has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the space group R-3c of the rhombohedral system with four formula units in a cell: a = 13.3818(9) A, alpha = 90.93 degrees, and V = 2395.3(3) A(3). The crystal structural novelty of 1 derives from the fact that a 3-D mercury antimonide cationic network interpenetrates with an unusual 3-D cadmium iodide octahedral anionic network through the weak covalent interactions between mercury and iodine atoms to form a mixed 3-D framework. Among them, the cationic moiety features a perovskite-like 3-D network while the anionic moiety is characterized by a 3-D I-6 octahedral anionic network with two-thirds I-6 octahedra being occupied by Cd atoms. The optical properties were investigated in terms of the diffuse reflectance and Fourier transform infrared spectra. The electronic band structure along with density of states calculated by the density functional theory method indicates that compound 1 is a semiconductor with a direct band gap and that the optical absorption of 1 is mainly ascribed to the charge transitions from I-5p and Sb-5p states to Cd-5s and Hg-6s states.
语种	英语
公开日期	2013-04-01
内容类型	期刊论文
源URL	[http://ir.fjirsm.ac.cn/handle/350002/6971]
专题	福建物质结构研究所_中科院福建物质结构研究所_期刊论文
推荐引用方式 GB/T 7714	J. P. Zou,Y. Li,Z. J. Zhang,et al. Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(Cdl(6))[J]. Inorganic Chemistry,2007,46(18):7321-7325.
APA	J. P. Zou.,Y. Li.,Z. J. Zhang.,G. C. Guo.,X. Liu.,...&J. S. Huang.(2007).Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(Cdl(6)).Inorganic Chemistry,46(18),7321-7325.
MLA	J. P. Zou,et al."Synthesis, crystal and band structures, and properties of a new mixed three-dimensional framework metal pnictidehalide semiconductor, (Hg6Sb4)(Cdl(6))".Inorganic Chemistry 46.18(2007):7321-7325.