Materials Data on Rb3Sc2Br9 by Materials Project

Abstract

Rb3Sc2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are three shorter (3.84 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra and faces with six equivalent ScBr6 octahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Rb–Br bond lengths. Sc3+ is bonded to six Br1- atoms to form ScBr6 octahedra that share faces with three equivalent RbBr12 cuboctahedra and a faceface with one ScBr6 octahedra. There are three shorter (2.56 Å) and three longer (2.79 Å) Sc–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Sc3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Sc3+ atoms.