Materials Data on Rb3CeCl6 by Materials Project

Abstract

Rb3CeCl6 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 3.60–3.94 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 3.26–3.75 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 3.34–3.78 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.72–2.77 Å. In the second Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.74–2.78 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 Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Ce3+ atom to form distorted face-sharing ClRb4Ce square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ce3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom.