DISTORTIONS OF GALLIUM OCTAHEDRA IN BA5GA6 AND THE LIKELIHOOD OF THE REPORTED PHASE BEING BA5GA6H2

被引:16
作者
LIU, Q
HOFFMANN, R
CORBETT, JD
机构
[1] CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853
[2] CORNELL UNIV,CTR MAT SCI,ITHACA,NY 14853
[3] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
[4] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,AMES,IA 50011
关键词
D O I
10.1021/j100088a044
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
In the intriguing Ba5Ga6 phase of Fornasini and Pani, one finds isolated, nearly perfect octahedral Ga-6 clusters with one more skeletal electron pair (i.e., Ga-6(10-)) than predicted by the Wade-Mingos rules. The electronic structures of the molecular Ga octahedron and Ba5Ga6 were studied by the extended Huckel method. According to our calculations, the octahedral cluster, either as isolated Ga-6(10-) or in the extended Ba5Ga6 structure, appears to be unstable with respect to Jahn-Teller distortion. There is room for hydrides in the Ba5Ga6 structure; Ba5Ga6H2 is an attractive formulation, for it should have, as our computations indicate, relatively undistorted Ga-6 octahedra in it.
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页码:9360 / 9364
页数:5
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