Materials Data on LiSc(TlCl3)2 by Materials Project

Abstract

LiSc(TlCl3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Tl–Cl bond lengths are 3.59 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, one Sc3+, and four equivalent Tl1+ atoms.