X-ray derived experimental charge density distribution in two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F

The electronic structure and bonding features of two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F have been thoroughly investigated by precise experimental charge density distribution evolved from single crystal X-ray diffraction experiments using multipole and MEM models of charge density...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2020-02, Vol.579, p.411896, Article 411896
Main Authors: Sujatha, K., Israel, S., Anzline, C.
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
Bond critical points
Charge density
Charge distribution
Chemical bonds
Critical point
Debye-Waller factor
Debye-waller factors
Density distribution
Diffraction
Electronic structure
Electronics
Gallium
MEM model
Multipole model
Multipoles
Single crystals
Topology
Zero flux atomic basins
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Summary:The electronic structure and bonding features of two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F have been thoroughly investigated by precise experimental charge density distribution evolved from single crystal X-ray diffraction experiments using multipole and MEM models of charge density. The topology of the charge density is explored and the ligand atoms endorsing different bonding characteristics at different symmetries are well documented by studying (3,-1) bond critical points. Existences of mixed ionic and covalent nature of bondings are clearly evident in the two systems and mapped. Debye-Waller factors and charge integration over zero flux atomic basins reveal that oxyfluorotellurate of gallium is a hard molecule. •Accurate single crystal data is collected for the study of experimental charge density distribution in two isostructural oxyfluorotellurates, FeTeO3F and GaTeO3F. .•Multipole analysis was done for the refinement of population and expansion/contraction parameters and the effect of temperature on the charge density distribution was mapped and studied. .•The (3,-1) Bond Critical Points are determined and thus the topology of the charge density was analyzed. .•For a clear visualization of charge densities in the bonding regions, a more reliable model of charge density estimation, Maximum Entropy Method (MEM) was adopted. .
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2019.411896