The relative stability of the six- and eight-fold co-ordinated structures of cesium chloride

✍ Scribed by N.C. Pyper

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 471 KB
• Volume: 220
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00134-0

✦ Synopsis

Quantum mechanical calculations of inter-ionic forces explain the experimental result that cesium chloride crystallizes in an eighffold 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.