Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7-xTex

被引：18

作者：

Candolfi, Christophe ^{[1
]}

Lenoir, Bertrand ^{[1
]}

Dauscher, Anne ^{[1
]}

Tobola, Janusz ^{[2
]}

Clarke, Simon J. ^{[3
]}

Smith, Ron I. ^{[4
]}

机构：

[1] Ecole Natl Super Mines, UMR 7556, Phys Mat Lab, F-54042 Nancy, France

[2] AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, PL-30059 Krakow, Poland

[3] Univ Oxford, Inorgan Chem Lab, Dept Chem, Oxford OX1 3QR, England

[4] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

来源：

CHEMISTRY OF MATERIALS | 2008年 / 20卷 / 20期

关键词：

D O I：

10.1021/cm801560n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：6556 / 6561

页数：6

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