Materials Data on Rb3TbCl6 by Materials Project

Abstract

Rb3TbCl6 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 3.53–3.84 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 3.25–3.70 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 3.29–3.73 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.64–2.67 Å. In the second Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.65–2.68 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 Tb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Tb3+ atom to form distorted face-sharing ClRb4Tb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom.