Materials Data on Cs2TlAsI6 by Materials Project

Abstract

Cs2TlAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.40 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.32 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded to four equivalent Cs1+, one Tl1+, and one As3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4TlAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.