Materials Data on Tl2PtI6 by Materials Project
PtTl2I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pt4+ is bonded to six I1- atoms to form PtI6 octahedra that share faces with eight equivalent TlI12 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Pt–I bond lengths. Tl1+ is bonded to twelve I1- atoms to form distorted TlI12 cuboctahedra that share corners with twelve equivalent TlI12 cuboctahedra, faces with six equivalent TlI12 cuboctahedra, and faces with four equivalent PtI6 octahedra. There are a spread of Tl–I bond distances ranging from 3.73–4.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Pt4+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Pt4+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ITl4Pt square pyramids.