X-ray charge density study of chemical bonding in skutterudite CoSb{sub 3}
- Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8503 (Japan)
The experimental charge density of nondoped CoSb{sub 3} has been determined by the maximum entropy method (MEM) using low temperature (10 K), short wavelength (0.42 A), and high-resolution (d{sub min}=0.33 A) synchrotron x-ray powder diffraction data measured at SPring-8, Japan. The MEM charge density clearly reveals three types of charge density overlap between atoms in CoSb{sub 3}. The four Sb atoms form an Sb{sub 4} ring, and the MEM charge densities at two types of Sb-Sb midpoints are 0.35 and 0.50 e A{sup -3}. The charge density overlap between the Co and Sb atoms at the midpoint is 0.52 e A{sup -3}, which is larger than the values observed at the Sb-Sb midpoints. The nature of the chemical bonding observed in the present MEM charge density is consistent with a previous theoretical study by Lefebvre-Devos et al. [Phys. Rev. B 63, 125110 (2001)].
- OSTI ID:
- 21055113
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 76, Issue 6; Other Information: DOI: 10.1103/PhysRevB.76.064119; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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