Materials Data on Cs3PrCl6 by Materials Project

Abstract

Cs3PrCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.36–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.94 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.77–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.75 Å) and two longer (2.79 Å) Pr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom.