Materials Data on KAu(Br2O)2 by Materials Project

Abstract

KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KAu(OBr2)2 ribbons oriented in the (1, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.47 Å) and two longer (2.60 Å) Au–Br bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a bent 120 degrees geometry to one Au1+ and one O2- atom.