Materials Data on Cs3TlF6 by Materials Project
Cs3TlF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.86 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with four equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF8 hexagonal bipyramids, and edges with four equivalent TlF6 octahedra. There are four shorter (2.92 Å) and four longer (3.56 Å) Cs–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share edges with eight equivalent CsF8 hexagonal bipyramids. There are four shorter (2.17 Å) and two longer (2.30 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Cs1+ and one Tl3+ atom.