Materials Data on K3Au3I8 by Materials Project

Abstract

K3Au3I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.07 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.69–3.57 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five I1- atoms. There are a spread of Au–I bond distances ranging from 2.59–3.72 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second I1- site, I1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing IK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.