Materials Data on CsScCl3 by Materials Project

Abstract

CsScCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent ScCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.78 Å) and six longer (3.82 Å) Cs–Cl bond lengths. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent ScCl6 octahedra. All Sc–Cl bond lengths are 2.60 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.