Crystal morphology prediction and morphology variation in NaIO4 and NaIO4.3H(2)O

Attachment energies computed with only Coulomb potentials have been utilize d to predict crystal morphologies for NaIO4, sodium iodate, and the hydrate NaIO4.3H(2)O, sodium iodate trihydrate [actually Na(H3O)(IO3)(OH)(3)]. As with other previously studied water-soluble ionic compounds, these two syst ems exhibit a systematic relationship between the early growth morphology a nd that of mature crystals; this relationship can in each case be reproduce d by adjusting one attachment energy value. Morphology prediction for these two substances is of particular interest because NaIO4.3H(2)O is a polar c rystal and involves extensive hydrogen bonding, and because obtaining the o bserved morphology for NaIO4 involved consideration of solvent desorption a t the growing faces.