Materials Data on Pr7C3I10 by Materials Project

Abstract

Pr7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share edges with two PrCI5 octahedra and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.46 Å. In the second Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, an edgeedge with one PrC2I5 pentagonal bipyramid, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.15–3.54 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, edges with three PrCI5 octahedra, and edges with two PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.51 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.74–2.79 Å. There are a spread of Pr–I bond distances ranging from 3.32–3.44 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.70–2.77 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.43 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.63 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.16–3.51 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid and edges with three PrCI5 octahedra. The Pr–C bond length is 2.31 Å. There are a spread of Pr–I bond distances ranging from 3.17–3.59 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three 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 3-coordinate geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-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 3-coordinate geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.