Materials Data on TlAuF6 by Materials Project

Abstract

AuTlF6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Au5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.15–2.59 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Au5+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to one Au5+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Tl1+ atom.