THE RELATIVE STABILITY OF THE 6-FOLD AND 8-FOLD COORDINATED STRUCTURES OF CESIUM-CHLORIDE

被引:33
作者
PYPER, NC
机构
[1] University Chemical Laboratory, Cambridge, CB21 EW, Lensfield Road
关键词
D O I
10.1016/0009-2614(94)00134-0
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
Quantum mechanical calculations of inter-ionic forces explain the experimental result that cesium chloride crystallizes in an eightfold rather than a sixfold co-ordinated structure at ambient temperatures. The anion charge densities become compressed in-crystal compared with free chloride ions in order to reduce the short range inter-ionic repulsions, thus maximizing the crystal cohesion. Previous theories neglected these compressions by using only pairwise additive inter-ionic interactions and consequently failed to predict the stability of the eightfold over the sixfold co-ordinated structure.
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页码:70 / 76
页数:7
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