Materials Data on Rb3YbCl6 by Materials Project

Abstract

Rb3YbCl6 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 3.43–3.88 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 3.28–3.59 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 3.29–3.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.67 Å) and two longer (2.71 Å) Yb–Cl bond lengths. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.71 Å) and two longer (2.73 Å) Yb–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Yb3+ atom to form distorted face-sharing ClRb4Yb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Yb3+ atom.