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Boron and arsenic triiodides (BI 3 and AsI 3 , respectively) are similar molecules that differ mainly in their geometries. BI 3 is a planar trigonal molecule with D 3h symmetry, while AsI 3 exhibits a trigonal pyramidal shape with C 3v symmetry. Consequently, the As atom of the AsI 3 molecule has three σ-holes, whereas the B atom of the BI 3 molecule has two symmetrical π-holes. Additionally, there are σ-holes on the iodine atoms in the molecules studied. In the first step, we have studieddoi:10.3390/cryst7070225 fatcat:zcgqwyzjyjfejextapianvacne