Materials Data on Rb3SmCl6 by Materials Project

Rb3SmCl6 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 3.52–3.89 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 3.25–3.76 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 3.30–3.79 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.68–2.73 Å. In the second Sm3+ site, Sm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.70 Å) and four longer (2.73 Å) Sm–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 Sm3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Sm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Sm3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Sm3+ atom to form distorted face-sharing ClRb4Sm square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Sm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Sm3+ atom.