Abstract
A systematic theoretical DFT study of the bonding between the cation Fe 3+ and the anion H 2 PO 4 - was carried out. The role of water ligands is presented. Several isomers with tetrahedral, bipyramidal and octahedral environments around the iron ion were investigated. 5-fold coordination of the Fe 3+ cation is found when 5 and 6 water molecules are included. Calculated infrared spectra are also presented.
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