Materials Data on CuAuF5 by Materials Project

Abstract

CuFAuF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.99 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.89–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cu2+ atom.