Materials Data on CsTlCl3 by Materials Project

Abstract

CsTlCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight TlCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 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 Tl–Cl bond lengths are 3.03 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form TlCl6 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 Tl–Cl bond lengths are 2.64 Å. Cl is bonded to four equivalent Cs and two Tl atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.