Materials Data on CsPr3CI6 by Materials Project

Abstract

CsPr3CI6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.51 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C4- 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 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 11°. Both Pr–C bond lengths are 2.65 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.52 Å. In the second Pr3+ site, Pr3+ is bonded to one C4- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, an edgeedge with one PrCI5 octahedra, and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.35 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the third Pr3+ site, Pr3+ is bonded to two equivalent C4- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share corners with two equivalent PrC2I5 pentagonal bipyramids, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. Both Pr–C bond lengths are 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.47 Å. C4- is bonded in a 6-coordinate geometry to five Pr3+ and one C4- 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 distorted see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms.