Materials Data on Pr12C6I17 by Materials Project
Pr12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four C+3.17- and four I1- atoms to form distorted PrC4I4 hexagonal bipyramids that share a cornercorner with one PrC4I4 hexagonal bipyramid, an edgeedge with one PrC4I4 hexagonal bipyramid, edges with four PrCI5 octahedra, and a faceface with one PrC2I4 octahedra. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.39–2.74 Å. There are a spread of Pr–I bond distances ranging from 3.25–3.45 Å. In the third Pr3+ site, Pr3+ is bonded to two C+3.17- and four I1- atoms to form distorted PrC2I4 octahedra that share a cornercorner with one PrCI5 octahedra, edges with two PrCI5 octahedra, and a faceface with one PrC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.56 Å) and one longer (2.60 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.06–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.17- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrCI5 octahedra, edges with two equivalent PrC4I4 hexagonal bipyramids, and an edgeedge with one PrC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.45 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C+3.17- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrCI5 octahedra, edges with two equivalent PrC4I4 hexagonal bipyramids, and edges with two PrC2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–C bond length is 2.35 Å. There are a spread of Pr–I bond distances ranging from 3.16–3.40 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.71–2.88 Å. There are a spread of Pr–I bond distances ranging from 3.30–3.35 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.17- atom. The C–C bond length is 1.39 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.