Crystal structure and bonding characteristics of In-doped {beta}-Zn{sub 4}Sb{sub 3}
- State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)
The effects of indium impurity on the crystal structure and bonding characteristics of In-doped {beta}-Zn{sub 4}Sb{sub 3} were investigated by powder X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The XRD Rietveld refinement indicates that the indium impurity preferentially substitutes one of Sb atoms in Sb-Sb dimer at the 12c Sb(2) site and simultaneously leads to the increase of Zn occupancy. The observations of binding energy shift and a new valence state in Sb 3d core-level XPS spectra can be attributed to the charge transfer from In and Zn to Sb. As a result, more electropositive Zn atoms are needed to maintain the charge balance. The reduction of the lattice thermal conductivity is ascribed to the formation of the asymmetric Sb-In bond, resulting in much low lattice thermal conductivity of 0.49 W{sup -1} K{sup -1} of Zn{sub 4}Sb{sub 2.96}In{sub 0.04}. - Graphical abstract: The indium impurity substitutes one of Sb atoms in Sb-Sb dimer, resulting the charge transfer from In to Sb, which leads to the binding energy of Sb 3d core level XPS spectra shift to low value. Highlights: Black-Right-Pointing-Pointer The indium impurity preferentially substitutes one of Sb atoms in Sb-Sb dimer at the 12c Sb(2) site. Black-Right-Pointing-Pointer The occupancy of Zn increases by the In substitution for Sb, whereas that of Sb keeps constant. Black-Right-Pointing-Pointer The binding energy of Sb 3d shifts to low value. Black-Right-Pointing-Pointer The charge transfer occurs from In and Zn to Sb.
- OSTI ID:
- 22149806
- Journal Information:
- Journal of Solid State Chemistry, Vol. 193; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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