Materials Data on Cs2PrCl5 by Materials Project

Abstract

Cs2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.79 Å. Pr3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.79–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom.