Materials Data on KAuI4 by Materials Project

Abstract

KAuI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.68–3.86 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.68 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.69 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent K1+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing IK3Au tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to one K1+ and one Au3+ atom.