Materials Data on Pr12Fe2I17 by Materials Project

Pr12I17Fe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.48 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.52 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. The Pr–Fe bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.57 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.46 Å. In the fifth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the sixth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. The Pr–Fe bond length is 2.70 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.59 Å. Fe is bonded in an octahedral geometry to six Pr atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the eighth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms.