Materials Data on K5Au(IO)2 by Materials Project

Abstract

K5Au(OI)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.80 Å. There are a spread of K–I bond distances ranging from 3.58–3.87 Å. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) K–O bond lengths. There are two shorter (3.60 Å) and two longer (3.74 Å) K–I bond lengths. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.82 Å. All K–I bond lengths are 3.66 Å. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. O2- is bonded to five K1+ and one Au1+ atom to form corner-sharing OK5Au octahedra. The corner-sharing octahedra tilt angles range from 0–12°. I1- is bonded in a 10-coordinate geometry to ten K1+ atoms.