Materials Data on Cs2TlAuI6 by Materials Project

Abstract

Cs2AuTlI6 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 AuI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.29 Å. Au3+ is bonded to six equivalent I1- atoms to form AuI6 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 Au–I bond lengths are 2.91 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.16 Å. I1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.