Materials Data on Pr4RuI5 by Materials Project
Pr4RuI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. 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.