Charge density of difluorides from synchrotron diffraction data and investigation of bonding in low valent binary fluorides

The experimental charge density analysis of two isostructural transition metal difluorides, CoF2 and NiF2 has been performed using single crystal synchrotron X-ray diffraction data. The multipole and MEM models of electron density and the thermal vibration parameters suggest that the difluoride of n...

Full description

Saved in:
Bibliographic Details
Published in:Materials chemistry and physics 2021-02, Vol.259, p.1
Main Authors: Sujatha, K, Israel, S, Anzline, C, Sheeba, RAJR
Format: Article
Language:English
Subjects:
Charge density
Comparative studies
Difluorides
Electron density
Fluorides
Fluorine
Lithium fluoride
Multipoles
Nickel fluorides
Oxidation
Single crystals
Synchrotron radiation
Synchrotrons
Transition metals
Valence
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The experimental charge density analysis of two isostructural transition metal difluorides, CoF2 and NiF2 has been performed using single crystal synchrotron X-ray diffraction data. The multipole and MEM models of electron density and the thermal vibration parameters suggest that the difluoride of nickel is a hard molecule with more shared shell interaction nature than the difluoride of cobalt. In the course of study, a comparative study on fluorine bonding in low valent binary fluorides with metal cations of oxidation states, ranging from +1 to +3 have been accomplished and thoroughly analysed. The explored topological features derived from the Bader's theory of Atoms In Molecules (AIM) approach reveals the existence of ionic nature of bonding at +1 valence state of metal, as viewed in LiF and NaF and as the oxidation on metals ascends, intermediate interaction with increase in covalent nature is evidenced.
ISSN:0254-0584
1879-3312