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


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Article Info

DATE

2003-03

AUTHORS

I. E. Zanin, K. B. Aleinikova, M. Yu. Antipin

ABSTRACT

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. More... »

PAGES

199-204

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/1.1564195

DOI

http://dx.doi.org/10.1134/1.1564195

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1027219353


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