Materials Data on KH2Au(Cl2O)2 by Materials Project

Abstract

KAuH2(OCl2)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two KAuH2(OCl2)2 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.85 Å) K–O bond lengths. Both K–Cl bond lengths are 3.24 Å. Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one K1+ and one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom.