Materials Data on Pr7(IO6)3 by Materials Project

Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.