Materials Data on Rb3PrCl6 by Materials Project

Abstract

Rb3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.78 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.81 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 2.74–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.76–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Pr3+ atom to form distorted face-sharing ClRb4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom.