Materials Data on Cs3Sc2Br9 by Materials Project

Abstract

Cs3Sc2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to nine equivalent Br1- atoms to form distorted CsBr9 cuboctahedra that share corners with nine CsBr9 cuboctahedra, edges with three equivalent CsBr12 cuboctahedra, edges with three equivalent ScBr6 octahedra, faces with three equivalent CsBr9 cuboctahedra, and a faceface with one ScBr6 octahedra. There are three shorter (3.96 Å) and six longer (3.99 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr9 cuboctahedra, edges with six equivalent CsBr9 cuboctahedra, and faces with six equivalent ScBr6 octahedra. There are six shorter (3.95 Å) and six longer (3.97 Å) Cs–Br bond lengths. Sc3+ is bonded to six Br1- atoms to form ScBr6 octahedra that share edges with three equivalent CsBr9 cuboctahedra, faces with four CsBr9 cuboctahedra, and a faceface with one ScBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.78 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 Cs1+ and one Sc3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Sc3+ atoms.