Analysis of chemical bonding in the α and β modifications of zinc diphosphide from X-ray diffraction data

Autor:	I. E. Zanin, M. Yu. Antipin, K. B. Aleinikova
Rok vydání:	2003
Předmět:	Chemistry chemistry.chemical_element General Chemistry Zinc Condensed Matter Physics Metal Tetragonal crystal system Crystallography Delocalized electron Chemical bond Covalent bond visual_art X-ray crystallography visual_art.visual_art_medium General Materials Science Monoclinic crystal system
Zdroj:	Crystallography Reports. 48:199-204
ISSN:	1562-689X 1063-7745
DOI:	10.1134/1.1564195
Popis:	With the aim of studying the characteristic features of chemical interactions between atoms in the α (red tetragonal) and β (black monoclinic) modifications of zinc diphosphide, the maps of deformation electron-density distribution at the P-P and P-Zn bonds were constructed from precision X-ray diffraction data. The P-P bonds were demonstrated to be of a pronounced covalent nature. The maxima in the Zn-P bonds are shifted to the electronegative phosphorus atom, which is indicative of a mixed ionic-covalent nature of the bond, with the ionicity being higher in the α than in the β modification. Based on the dependence of the contribution of the metallic component on the delocalized electron density, it was concluded that the contribution of the metallic component is more pronounced in the black than in the red modification. An increase in the bond ionicity and the absence of delocalized electrons result in an increase in the forbidden gap in the red modification compared to its increase in the black modification.
Databáze:	OpenAIRE
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