Materials Data on Cs3AuF6 by Materials Project

Abstract

Cs3AuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.81 Å) and two longer (3.15 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.83–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.88–3.21 Å. Au3+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are four shorter (1.99 Å) and two longer (2.79 Å) Au–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded to three Cs1+ and one Au3+ atom to form corner-sharing FCs3Au trigonal pyramids. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Au3+ atom.