Abstract
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.
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