Materials Data on RbPr6(CI6)2 by Materials Project

Abstract

RbPr6(CI6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (4.08 Å) and two longer (4.22 Å) Rb–I bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.68 Å) and one longer (2.69 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.13–3.48 Å. In the second Pr3+ site, Pr3+ is bonded to one C+3.50- and five I1- atoms to form distorted PrCI5 octahedra that share corners with two PrC2I5 pentagonal bipyramids, an edgeedge with one PrCI5 octahedra, and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.13–3.49 Å. In the third Pr3+ site, Pr3+ is bonded to two equivalent C+3.50- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, a cornercorner with one PrC2I5 pentagonal bipyramid, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.67 Å) and one longer (2.68 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.12–3.53 Å. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.