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Sujatha, K.; Israel, S.; Anzline, C.; Niranjana Devi, R.; Sheeba, R.A.J.R., E-mail: israel.samuel@gmail.com2016
AbstractAbstract
[en] The electronic structure and bonding features of metal and transition metal fluorides in low oxidation states, GaF_3 and VF_3, have been studied from precise single crystal X-ray diffraction data using multipole and maximum entropy methods. The topology of the charge density is analyzed and the (3,−1) bond critical points are determined. Existences of ionic nature of bonding in low valent fluorine compounds are clearly evident. The spherical core of metal atom and aspherical or twisted core of transition metal atom reveal the fact that GaF_3 is much more rigid than VF_3. Aspherical cores of the polarized ligand atoms are also visible in the two-dimensional density distribution pictures. The true valence charge density surfaces with encapsulating the atomic basins maps are elucidated. An elongated saddle with mid-bond density of 0.6191 e/Å"3, observed in the compound VF_3, shows that its lattice is less rigid and has more ionic character than GaF_3.
Source
S0921-4526(16)30224-1; Available from http://dx.doi.org/10.1016/j.physb.2016.05.032; Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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