Materials Data on Cs3Sc2Cl9 by Materials Project

Abstract

Cs3Sc2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent ScCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.91 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one ScCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.63 Å) Sc–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Sc3+ atoms.