Materials Data on Pr3OsI3 by Materials Project

Abstract

Pr3I3Os crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Os and four I atoms to form distorted PrOs2I4 octahedra that share corners with four equivalent PrOs3I3 octahedra and edges with eight PrOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both Pr–Os bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Os and three I atoms to form a mixture of distorted edge and corner-sharing PrOs3I3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Pr–Os bond lengths are 2.92 Å. There are one shorter (3.50 Å) and two longer (3.61 Å) Pr–I bond lengths. Os is bonded to six Pr atoms to form OsPr6 octahedra that share corners with four equivalent IPr5 trigonal bipyramids, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. There are three inequivalent I sites. In the first I site, I is bonded to five Pr atoms to form distorted IPr5 trigonal bipyramids that share corners with four equivalent OsPr6 octahedra, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.