Materials Data on RbAuI3 by Materials Project

Abstract

RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.