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Persistent URL	http://purl.org/net/epubs/work/50012
Record Status	Checked
Record Id	50012
Title	Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo₃Sb_7-xTe_x
Contributors	C Candolfi (Ecole Natl Super. Mines, Nancy), B Lenoir (Ecole Natl Super. Mines, Nancy), A Dauscher (Ecole Natl Super. Mines, Nancy), J Tobola (AGH University, Krakow), SJ Clarke (Oxford U.), RI Smith (STFC Rutherford Appleton Lab.)
Abstract	Band structure calculations based on the KKR-CPA method have been undertaken on the Mo3Sb7-xTex and Re3As7-xGex systems as well as neutron diffraction analysis on the polycrystalline Mo3Sb7 and Mo3Sb5.4Te1.6 compounds. Both results strongly suggest that the Te atoms are located only on the 12d crystallographic site, whereas the Ge atoms are located on the 16f site as previously experimentally underlined from neutron diffraction study. From an electronic point of view, this site preference in the Mo3Sb7-xTex samples is well-supported by total energy estimation and is presumably related to the reduction of the overall valence p states of Te with respect to those of the 12d Sb site.
Organisation	ISIS , ISIS-POLARIS , STFC
Keywords	Materials , Chemistry , thermoelectric , power generation
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Chem Mater 20, no. 20 (2008): 6556-6561.	doi:10.1021/cm801560n		2008