The U4Re7Si6 type - Trends in electronic structure and chemical bonding

被引：6
作者：
Matar, Samir F. [1 ,2 ]
Chevalier, Bernard [1 ,2 ]
Poettgen, Rainer [3 ]
机构：
[1] CNRS, ICMCB, UPR 9048, F-33600 Pessac, France
[2] Univ Bordeaux, ICMCB, UPR 9048, F-33600 Pessac, France
[3] Univ Munster, Inst Anorgan & Analyt Chem, D-48149 Munster, Germany
来源：
SOLID STATE SCIENCES | 2014年 / 27卷
关键词：
U4Re7Si6-type structure; Electronic structure; Trends in chemical bonding; TERNARY; GERMANIDES; YB4RH7GE6; RH; GE; RU;
D O I：
10.1016/j.solidstatesciences.2013.10.008
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The electronic structures and chemical bonding of selected ternary compounds of the A(4)T(7)X(6) family (of U4Re7Si6-type) intermetallics have been studied by ab initio methods. The calculations for two series: Mg4Rh7P6, Sc4Co7Ge6, Ti4Co7Ge6 and uranium containing U4Re7Si6, th(4)Ru(7)Ge(6), and U4Ru7As6 show common bonding characteristics pertaining to main T1-X and T2-X interactions (T = transition metal and X = p-element) due to the peculiar crystal chemistry with T1@X-6 and T2@X-4 coordination polyhedra. The uranium compounds are found to be stabilized in a spin polarized ferromagnetic configuration, especially for U4Ru7Ge6 (in agreement with experiment) and U4Ru7As6. (C) 2013 Elsevier Masson SAS. All rights reserved.
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收藏
页码：5 / 10
页数：6
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