Materials Data on Cs2ScTlCl6 by Materials Project

Abstract

Cs2ScTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.97 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.10 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Tl1+ atom.