A COVALENT VIEW OF CHEMICAL BONDING IN LAVES PHASES CALIXAL2-X

被引：68

作者：

NESPER, R

MILLER, GJ

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

[2] SWISS FED INST TECHNOL,ANORGAN CHEM LAB,CH-8092 ZURICH,SWITZERLAND

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 1993年 / 197卷 / 01期

关键词：

D O I：

10.1016/0925-8388(93)90628-Z

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：

The series of compounds CaLiAl2-x was synthesized and structurally characterized in order to probe the effect of valence electron concentration on both global and local structural features in main group intermetallics. CaLixAl2-x compounds adopt Laves phase structures and show the following trend: (i) x=0, MgCu2 type; (ii) 0.25<x<0.75, MgNi, type; (iii) 0.80<x<1.0, MgZn2 type; (iv) 1.0<x<2.0, two-phase region; (v) x=2, MgZn2 type. Extended Huckel calculations are used to examine local chemical bonding effects and to rationalize the observed bond distance trends and arrangement of atomic constituents in this system.

引用

页码：109 / 121

页数：13

共 41 条

[1] COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].